# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_yw_20190820_4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1948996'
loop_
_audit_author_name
_audit_author_address
Ke
;Sichuan University
China
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H82 N4 Ni O10, 2(B F4)'
_chemical_formula_sum            'C50 H82 B2 F8 N4 Ni O10'
_chemical_formula_weight         1131.52
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.5480(4)
_cell_length_b                   22.1219(7)
_cell_length_c                   22.7290(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5806.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      68.46
_cell_measurement_theta_min      4.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLOUELESS
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43485
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.498
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      183.29
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9617
_reflns_number_total             10629
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 3957 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(7)
_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     692
_refine_ls_number_reflns         10629
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.061
_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)+(0.0943P)²+2.5193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) = Uanis(F4A)
Uanis(F3) = Uanis(F3A)
Uanis(F2) = Uanis(F2A)
Uanis(F7) = Uanis(F7A)
Uanis(C12) = Uanis(C2)
3. Others
 Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
 Sof(F7A)=1-FVAR(2)
 Sof(F7)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00Z(H00Z), C01E(H01F), C01G(H01J), C01S(H01S), C014(H014)
4.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00O(H00C,H00D), C00R(H00E,H00F), C00T(H00G,H00H), C00V(H00I,
 H00J), C01B(H01A,H01B), C01J(H01L,H01M), C01Z(H01X,H01Y), C2(H2A,H2B), C6(H6A,
 H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C010(H01Z,H),
 C11(H11A,H11B), C12(H12A,H12B), C015(H01,HA), C016(H0AA,HB), C018(H1AA,HC),
 C019(H2AA,HD), C023(H02G,H02H)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C00K(H00K), C00N(H00N), C00Q(H00Q), C01H(H01K), C012(H012),
 C017(H017)
4.d Idealised Me refined as rotating group:
 C01D(H01C,H01D,H01E), C01F(H01G,H01H,H01I), C01P(H01N,H01O,H01P), C01V(H01Q,
 H01R,H01T), C01X(H01U,H01V,H01W), C3(H3A,H3B,H3C), C020(H02A,H02B,H02C),
 C021(H02D,H02E,H02F)
;
_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
Ni1 Ni 0.63166(5) 0.34917(3) 0.75108(3) 0.03890(19) Uani 1 1 d . . . . .
O1 O 0.7045(3) 0.42054(15) 0.70424(17) 0.0624(9) Uani 1 1 d . . . . .
O2 O 0.5516(3) 0.41438(15) 0.80353(16) 0.0627(9) Uani 1 1 d . . . . .
O3 O 0.7572(3) 0.34873(13) 0.81280(12) 0.0460(6) Uani 1 1 d . . . . .
O4 O 0.5442(3) 0.28693(12) 0.79705(12) 0.0421(6) Uani 1 1 d . . . . .
O5 O 0.7235(3) 0.29059(12) 0.70296(11) 0.0403(6) Uani 1 1 d . . . . .
O6 O 0.5077(2) 0.34673(13) 0.68712(12) 0.0431(6) Uani 1 1 d . . . . .
O7 O 0.3509(3) 0.39647(14) 0.60446(14) 0.0545(8) Uani 1 1 d . . . . .
O8 O 0.5679(4) 0.23129(16) 0.54066(16) 0.0658(9) Uani 1 1 d . . . . .
O9 O 0.7171(4) 0.24250(15) 0.96124(15) 0.0647(9) Uani 1 1 d . . . . .
O10 O 0.9266(3) 0.40626(13) 0.88707(14) 0.0521(8) Uani 1 1 d . . . . .
N1 N 0.7811(3) 0.24394(14) 0.73165(14) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.8554(3) 0.29117(15) 0.87675(14) 0.0434(8) Uani 1 1 d . . . . .
H2 H 0.9015 0.2601 0.8826 0.052 Uiso 1 1 calc R . . . .
N3 N 0.4928(3) 0.23928(15) 0.76733(14) 0.0419(8) Uani 1 1 d . . . . .
N4 N 0.4274(3) 0.28265(16) 0.62190(15) 0.0441(8) Uani 1 1 d . . . . .
H4 H 0.3860 0.2498 0.6162 0.053 Uiso 1 1 calc R . . . .
C00K C 0.8054(5) 0.4236(2) 0.9731(2) 0.0600(13) Uani 1 1 d . . . . .
H00K H 0.8266 0.4649 0.9760 0.072 Uiso 1 1 calc R . . . .
C00L C 0.4669(4) 0.31664(19) 0.57238(18) 0.0451(9) Uani 1 1 d . . . . .
C00M C 0.9234(5) 0.2438(3) 0.6487(2) 0.0647(13) Uani 1 1 d . . . . .
H00A H 0.8807 0.2766 0.6286 0.078 Uiso 1 1 calc R . . . .
H00B H 0.9608 0.2183 0.6183 0.078 Uiso 1 1 calc R . . . .
C00N C 0.7293(5) 0.3985(3) 1.0127(2) 0.0688(15) Uani 1 1 d . . . . .
H00N H 0.6970 0.4236 1.0424 0.083 Uiso 1 1 calc R . . . .
C00O C 0.9564(4) 0.4685(2) 0.8858(2) 0.0537(11) Uani 1 1 d . . . . .
H00C H 0.9939 0.4801 0.9233 0.064 Uiso 1 1 calc R . . . .
H00D H 0.8859 0.4933 0.8808 0.064 Uiso 1 1 calc R . . . .
C00Q C 0.4773(5) 0.4113(2) 0.5202(2) 0.0612(13) Uani 1 1 d . . . . .
H00Q H 0.4548 0.4524 0.5153 0.073 Uiso 1 1 calc R . . . .
C00R C 0.6978(4) 0.20286(17) 0.76506(17) 0.0429(9) Uani 1 1 d . . . . .
H00E H 0.7305 0.1615 0.7672 0.051 Uiso 1 1 calc R . . . .
H00F H 0.6882 0.2180 0.8057 0.051 Uiso 1 1 calc R . . . .
C00S C 0.8172(4) 0.32667(19) 0.92535(18) 0.0456(9) Uani 1 1 d . . . . .
C00T C 0.2533(5) 0.2609(3) 0.8072(3) 0.0690(14) Uani 1 1 d . . . . .
H00G H 0.1994 0.2866 0.8301 0.083 Uiso 1 1 calc R . . . .
H00H H 0.2082 0.2276 0.7893 0.083 Uiso 1 1 calc R . . . .
C00U C 0.8740(4) 0.26788(18) 0.77297(17) 0.0418(9) Uani 1 1 d . . . . .
H00U H 0.9164 0.2329 0.7905 0.050 Uiso 1 1 calc R . . . .
C00V C 0.5816(4) 0.20082(17) 0.73497(17) 0.0429(9) Uani 1 1 d . . . . .
H00I H 0.5541 0.1585 0.7333 0.051 Uiso 1 1 calc R . . . .
H00J H 0.5897 0.2157 0.6941 0.051 Uiso 1 1 calc R . . . .
C00W C 0.7426(5) 0.3029(2) 0.9670(2) 0.0561(11) Uani 1 1 d . . . . .
C00X C 0.4310(4) 0.3765(2) 0.56560(19) 0.0501(10) Uani 1 1 d . . . . .
C00Y C 0.8507(4) 0.3875(2) 0.92894(19) 0.0477(10) Uani 1 1 d . . . . .
C00Z C 1.0387(4) 0.4791(2) 0.8350(2) 0.0525(10) Uani 1 1 d . . . . .
H00Z H 0.9998 0.4655 0.7980 0.063 Uiso 1 1 calc R . . . .
C1 C 0.8211(4) 0.30508(16) 0.82230(17) 0.0378(8) Uani 1 1 d . . . . .
C01B C 0.3104(4) 0.2984(2) 0.7590(2) 0.0564(11) Uani 1 1 d . . . . .
H01A H 0.3484 0.3341 0.7769 0.068 Uiso 1 1 calc R . . . .
H01B H 0.2504 0.3130 0.7314 0.068 Uiso 1 1 calc R . . . .
C01D C 1.1480(5) 0.4430(3) 0.8425(3) 0.0767(16) Uani 1 1 d . . . . .
H01C H 1.1970 0.4479 0.8076 0.115 Uiso 1 1 calc GR . . . .
H01D H 1.1285 0.4002 0.8475 0.115 Uiso 1 1 calc GR . . . .
H01E H 1.1899 0.4574 0.8773 0.115 Uiso 1 1 calc GR . . . .
C01E C 0.2692(7) 0.4704(3) 0.6676(3) 0.0831(19) Uani 1 1 d . . . . .
H01F H 0.2994 0.4444 0.7002 0.100 Uiso 1 1 calc R . . . .
C01F C 1.0621(7) 0.5470(3) 0.8300(4) 0.095(2) Uani 1 1 d . . . . .
H01G H 1.1116 0.5547 0.7958 0.142 Uiso 1 1 calc GR . . . .
H01H H 1.1012 0.5611 0.8657 0.142 Uiso 1 1 calc GR . . . .
H01I H 0.9886 0.5686 0.8253 0.142 Uiso 1 1 calc GR . . . .
C01G C 0.6270(6) 0.1344(3) 0.5033(3) 0.0727(15) Uani 1 1 d . . . . .
H01J H 0.6748 0.1151 0.4717 0.087 Uiso 1 1 calc R . . . .
C01H C 0.5896(5) 0.3263(2) 0.4877(2) 0.0638(13) Uani 1 1 d . . . . .
H01K H 0.6443 0.3097 0.4609 0.077 Uiso 1 1 calc R . . . .
C01J C 0.3432(6) 0.4596(2) 0.6139(3) 0.0727(16) Uani 1 1 d . . . . .
H01L H 0.3080 0.4795 0.5792 0.087 Uiso 1 1 calc R . . . .
H01M H 0.4214 0.4768 0.6200 0.087 Uiso 1 1 calc R . . . .
C01P C 0.2817(9) 0.5367(3) 0.6864(4) 0.113(3) Uani 1 1 d . . . . .
H01N H 0.3636 0.5459 0.6932 0.169 Uiso 1 1 calc GR . . . .
H01O H 0.2379 0.5436 0.7227 0.169 Uiso 1 1 calc GR . . . .
H01P H 0.2516 0.5630 0.6552 0.169 Uiso 1 1 calc GR . . . .
C01S C 0.6432(6) 0.1490(3) 1.0007(3) 0.0759(15) Uani 1 1 d . . . . .
H01S H 0.5972 0.1321 1.0341 0.091 Uiso 1 1 calc R . . . .
C01V C 0.1434(7) 0.4524(4) 0.6560(4) 0.105(3) Uani 1 1 d . . . . .
H01Q H 0.0990 0.4552 0.6926 0.158 Uiso 1 1 calc GR . . . .
H01R H 0.1407 0.4108 0.6412 0.158 Uiso 1 1 calc GR . . . .
H01T H 0.1099 0.4798 0.6266 0.158 Uiso 1 1 calc GR . . . .
C01X C 0.5822(8) 0.1322(3) 0.9457(3) 0.092(2) Uani 1 1 d . . . . .
H01U H 0.5065 0.1522 0.9446 0.138 Uiso 1 1 calc GR . . . .
H01V H 0.5716 0.0883 0.9445 0.138 Uiso 1 1 calc GR . . . .
H01W H 0.6283 0.1451 0.9118 0.138 Uiso 1 1 calc GR . . . .
C01Z C 0.6358(6) 0.2015(3) 0.4948(3) 0.0751(16) Uani 1 1 d . . . . .
H01X H 0.7177 0.2144 0.4973 0.090 Uiso 1 1 calc R . . . .
H01Y H 0.6057 0.2128 0.4555 0.090 Uiso 1 1 calc R . . . .
C2 C 0.7733(14) 0.4747(5) 0.6230(7) 0.188(4) Uani 1 1 d . . . . .
H2A H 0.7223 0.4954 0.5943 0.225 Uiso 1 1 calc R . . . .
H2B H 0.8504 0.4684 0.6049 0.225 Uiso 1 1 calc R . . . .
C3 C 0.5012(7) 0.1123(4) 0.4946(4) 0.095(2) Uani 1 1 d . . . . .
H3A H 0.4995 0.0680 0.4952 0.143 Uiso 1 1 calc GR . . . .
H3B H 0.4718 0.1269 0.4567 0.143 Uiso 1 1 calc GR . . . .
H3C H 0.4525 0.1280 0.5265 0.143 Uiso 1 1 calc GR . . . .
C4 C 0.4522(4) 0.30000(18) 0.67634(18) 0.0416(9) Uani 1 1 d . . . . .
C6 C 0.4648(7) 0.5032(3) 0.8357(5) 0.109(3) Uani 1 1 d . . . . .
H6A H 0.3814 0.5134 0.8364 0.131 Uiso 1 1 calc R . . . .
H6B H 0.5104 0.5411 0.8348 0.131 Uiso 1 1 calc R . . . .
C7 C 0.4967(9) 0.4659(4) 0.8873(4) 0.118(3) Uani 1 1 d . . . . .
H7A H 0.5590 0.4860 0.9099 0.141 Uiso 1 1 calc R . . . .
H7B H 0.4288 0.4606 0.9133 0.141 Uiso 1 1 calc R . . . .
C8 C 0.7733(7) 0.4683(3) 0.7272(4) 0.106(3) Uani 1 1 d . . . . .
H8A H 0.8505 0.4535 0.7396 0.127 Uiso 1 1 calc R . . . .
H8B H 0.7349 0.4878 0.7612 0.127 Uiso 1 1 calc R . . . .
C9 C 0.7228(8) 0.4174(4) 0.6422(3) 0.097(2) Uani 1 1 d . . . . .
H9A H 0.6484 0.4104 0.6218 0.117 Uiso 1 1 calc R . . . .
H9B H 0.7758 0.3836 0.6328 0.117 Uiso 1 1 calc R . . . .
C10 C 0.4921(9) 0.4657(4) 0.7857(4) 0.120(3) Uani 1 1 d . . . . .
H10A H 0.4197 0.4537 0.7655 0.144 Uiso 1 1 calc R . . . .
H10B H 0.5401 0.4888 0.7574 0.144 Uiso 1 1 calc R . . . .
C010 C 1.0154(5) 0.2707(3) 0.6890(3) 0.0680(14) Uani 1 1 d . . . . .
H01Z H 1.0632 0.2378 0.7059 0.082 Uiso 1 1 calc R . . . .
H H 1.0669 0.2975 0.6660 0.082 Uiso 1 1 calc R . . . .
C11 C 0.5368(9) 0.4067(4) 0.8660(3) 0.115(3) Uani 1 1 d . . . . .
H11A H 0.6110 0.3954 0.8849 0.138 Uiso 1 1 calc R . . . .
H11B H 0.4787 0.3749 0.8744 0.138 Uiso 1 1 calc R . . . .
C011 C 0.5434(5) 0.2912(2) 0.5321(2) 0.0540(11) Uani 1 1 d . . . . .
C012 C 0.6982(5) 0.3385(3) 1.0109(2) 0.0672(14) Uani 1 1 d . . . . .
H012 H 0.6470 0.3221 1.0395 0.081 Uiso 1 1 calc R . . . .
C12 C 0.7829(14) 0.5097(5) 0.6782(7) 0.188(4) Uani 1 1 d . U . . .
H12A H 0.8583 0.5310 0.6796 0.225 Uiso 1 1 calc R . . . .
H12B H 0.7204 0.5403 0.6801 0.225 Uiso 1 1 calc R . . . .
C014 C 0.4003(4) 0.26146(19) 0.72532(18) 0.0437(9) Uani 1 1 d . . . . .
H014 H 0.3610 0.2257 0.7073 0.052 Uiso 1 1 calc R . . . .
C015 C 0.3453(5) 0.2349(3) 0.8480(2) 0.0676(14) Uani 1 1 d . . . . .
H01 H 0.3843 0.2682 0.8694 0.081 Uiso 1 1 calc R . . . .
HA H 0.3084 0.2080 0.8773 0.081 Uiso 1 1 calc R . . . .
C016 C 0.8407(4) 0.2062(2) 0.6844(2) 0.0527(11) Uani 1 1 d . . . . .
H0AA H 0.8835 0.1726 0.7033 0.063 Uiso 1 1 calc R . . . .
HB H 0.7815 0.1885 0.6581 0.063 Uiso 1 1 calc R . . . .
C017 C 0.5557(6) 0.3854(3) 0.4827(2) 0.0681(14) Uani 1 1 d . . . . .
H017 H 0.5879 0.4093 0.4521 0.082 Uiso 1 1 calc R . . . .
C018 C 0.4330(5) 0.1999(2) 0.8131(2) 0.0555(11) Uani 1 1 d . . . . .
H1AA H 0.3941 0.1657 0.7932 0.067 Uiso 1 1 calc R . . . .
HC H 0.4918 0.1830 0.8402 0.067 Uiso 1 1 calc R . . . .
C019 C 0.9595(4) 0.3066(2) 0.7385(2) 0.0508(10) Uani 1 1 d . . . . .
H2AA H 0.9186 0.3419 0.7218 0.061 Uiso 1 1 calc R . . . .
HD H 1.0204 0.3216 0.7654 0.061 Uiso 1 1 calc R . . . .
C020 C 0.7641(7) 0.1201(4) 1.0036(4) 0.100(2) Uani 1 1 d . . . . .
H02A H 0.8039 0.1337 1.0393 0.150 Uiso 1 1 calc GR . . . .
H02B H 0.8091 0.1322 0.9690 0.150 Uiso 1 1 calc GR . . . .
H02C H 0.7565 0.0760 1.0044 0.150 Uiso 1 1 calc GR . . . .
C021 C 0.6756(7) 0.1148(3) 0.5600(3) 0.0870(19) Uani 1 1 d . . . . .
H02D H 0.7503 0.1347 0.5665 0.131 Uiso 1 1 calc GR . . . .
H02E H 0.6866 0.0709 0.5596 0.131 Uiso 1 1 calc GR . . . .
H02F H 0.6222 0.1257 0.5918 0.131 Uiso 1 1 calc GR . . . .
C023 C 0.6468(6) 0.2161(3) 1.0088(3) 0.0796(17) Uani 1 1 d . . . . .
H02G H 0.5673 0.2329 1.0075 0.095 Uiso 1 1 calc R . . . .
H02H H 0.6812 0.2261 1.0475 0.095 Uiso 1 1 calc R . . . .
F1 F 0.2618(3) 0.07503(15) 0.61890(18) 0.0858(10) Uani 1 1 d . . . . .
B1 B 0.2825(6) 0.1260(3) 0.6496(3) 0.0610(14) Uani 1 1 d . . . . .
F2 F 0.3627(11) 0.1166(7) 0.6953(9) 0.133(5) Uani 0.641(6) 1 d . . P A 1
F3 F 0.3074(10) 0.1720(4) 0.6135(3) 0.119(3) Uani 0.641(6) 1 d . . P A 1
F4 F 0.1795(8) 0.1461(5) 0.6708(5) 0.150(4) Uani 0.641(6) 1 d . . P A 1
F2A F 0.310(2) 0.1172(14) 0.7008(19) 0.133(5) Uani 0.359(6) 1 d . . P A 2
F3A F 0.3957(16) 0.1497(6) 0.6312(6) 0.119(3) Uani 0.359(6) 1 d . . P A 2
F4A F 0.2252(16) 0.1756(11) 0.6403(11) 0.150(4) Uani 0.359(6) 1 d . . P A 2
F5 F 1.0180(5) 0.19224(19) 0.8798(2) 0.129(2) Uani 1 1 d . . . . .
F6 F 0.9661(7) 0.1308(2) 0.8031(2) 0.153(3) Uani 1 1 d . . . . .
F9 F 1.0038(4) 0.08854(17) 0.89164(17) 0.0887(11) Uani 1 1 d . . . . .
B2 B 0.9934(7) 0.1374(3) 0.8575(3) 0.0700(17) Uani 1 1 d . . . . .
F7 F 0.8662(6) 0.1520(4) 0.8644(4) 0.1056(18) Uani 0.563(7) 1 d . . P B 1
F7A F 1.1204(8) 0.1369(4) 0.8448(5) 0.1056(18) Uani 0.437(7) 1 d . . P B 2


_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 O1 2.082(3) . ?
Ni1 O2 2.087(3) . ?
Ni1 O3 2.017(3) . ?
Ni1 O4 2.002(3) . ?
Ni1 O5 2.000(3) . ?
Ni1 O6 2.041(3) . ?
O1 C8 1.422(7) . ?
O1 C9 1.427(8) . ?
O2 C10 1.388(7) . ?
O2 C11 1.440(8) . ?
O3 C1 1.235(5) . ?
O4 N3 1.385(4) . ?
O5 N1 1.390(4) . ?
O6 C4 1.241(5) . ?
O7 C00X 1.353(6) . ?
O7 C01J 1.416(6) . ?
O8 C01Z 1.461(6) . ?
O8 C011 1.368(6) . ?
O9 C00W 1.375(6) . ?
O9 C023 1.473(7) . ?
O10 C00O 1.419(5) . ?
O10 C00Y 1.359(5) . ?
N1 C00R 1.525(5) . ?
N1 C00U 1.521(5) . ?
N1 C016 1.524(5) . ?
N2 H2 0.8800 . ?
N2 C00S 1.425(5) . ?
N2 C1 1.335(5) . ?
N3 C00V 1.522(6) . ?
N3 C014 1.515(5) . ?
N3 C018 1.522(5) . ?
N4 H4 0.8800 . ?
N4 C00L 1.428(5) . ?
N4 C4 1.327(5) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.374(7) . ?
C00K C00Y 1.386(6) . ?
C00L C00X 1.397(6) . ?
C00L C011 1.392(7) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C010 1.523(8) . ?
C00M C016 1.504(7) . ?
C00N H00N 0.9500 . ?
C00N C012 1.377(8) . ?
C00O H00C 0.9900 . ?
C00O H00D 0.9900 . ?
C00O C00Z 1.514(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.395(7) . ?
C00Q C017 1.369(8) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00R C00V 1.507(6) . ?
C00S C00W 1.384(7) . ?
C00S C00Y 1.402(6) . ?
C00T H00G 0.9900 . ?
C00T H00H 0.9900 . ?
C00T C01B 1.524(7) . ?
C00T C015 1.521(8) . ?
C00U H00U 1.0000 . ?
C00U C1 1.519(5) . ?
C00U C019 1.524(6) . ?
C00V H00I 0.9900 . ?
C00V H00J 0.9900 . ?
C00W C012 1.370(7) . ?
C00Z H00Z 1.0000 . ?
C00Z C01D 1.504(8) . ?
C00Z C01F 1.529(7) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C014 1.526(7) . ?
C01D H01C 0.9800 . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01E H01F 1.0000 . ?
C01E C01J 1.510(8) . ?
C01E C01P 1.535(10) . ?
C01E C01V 1.529(12) . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01G H01J 1.0000 . ?
C01G C01Z 1.501(8) . ?
C01G C3 1.546(10) . ?
C01G C021 1.473(9) . ?
C01H H01K 0.9500 . ?
C01H C011 1.382(7) . ?
C01H C017 1.368(8) . ?
C01J H01L 0.9900 . ?
C01J H01M 0.9900 . ?
C01P H01N 0.9800 . ?
C01P H01O 0.9800 . ?
C01P H01P 0.9800 . ?
C01S H01S 1.0000 . ?
C01S C01X 1.482(9) . ?
C01S C020 1.537(10) . ?
C01S C023 1.496(9) . ?
C01V H01Q 0.9800 . ?
C01V H01R 0.9800 . ?
C01V H01T 0.9800 . ?
C01X H01U 0.9800 . ?
C01X H01V 0.9800 . ?
C01X H01W 0.9800 . ?
C01Z H01X 0.9900 . ?
C01Z H01Y 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C9 1.462(11) . ?
C2 C12 1.479(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C014 1.525(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.481(13) . ?
C6 C10 1.443(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C11 1.470(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C12 1.447(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C010 H01Z 0.9900 . ?
C010 H 0.9900 . ?
C010 C019 1.520(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C012 H012 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C014 H014 1.0000 . ?
C015 H01 0.9900 . ?
C015 HA 0.9900 . ?
C015 C018 1.501(8) . ?
C016 H0AA 0.9900 . ?
C016 HB 0.9900 . ?
C017 H017 0.9500 . ?
C018 H1AA 0.9900 . ?
C018 HC 0.9900 . ?
C019 H2AA 0.9900 . ?
C019 HD 0.9900 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C023 H02G 0.9900 . ?
C023 H02H 0.9900 . ?
F1 B1 1.347(7) . ?
B1 F2 1.406(14) . ?
B1 F3 1.339(9) . ?
B1 F4 1.358(11) . ?
B1 F2A 1.22(4) . ?
B1 F3A 1.469(17) . ?
B1 F4A 1.30(2) . ?
F5 B2 1.346(8) . ?
F6 B2 1.285(8) . ?
F9 B2 1.335(7) . ?
B2 F7 1.512(11) . ?
B2 F7A 1.495(13) . ?

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
O1 Ni1 O2 86.96(17) . . ?
O3 Ni1 O1 93.95(14) . . ?
O3 Ni1 O2 85.65(13) . . ?
O3 Ni1 O6 177.74(12) . . ?
O4 Ni1 O1 172.94(14) . . ?
O4 Ni1 O2 87.35(13) . . ?
O4 Ni1 O3 89.79(12) . . ?
O4 Ni1 O6 89.97(11) . . ?
O5 Ni1 O1 89.85(14) . . ?
O5 Ni1 O2 174.24(14) . . ?
O5 Ni1 O3 89.79(11) . . ?
O5 Ni1 O4 96.17(12) . . ?
O5 Ni1 O6 88.00(12) . . ?
O6 Ni1 O1 86.52(13) . . ?
O6 Ni1 O2 96.58(14) . . ?
C8 O1 Ni1 127.0(4) . . ?
C8 O1 C9 108.4(5) . . ?
C9 O1 Ni1 121.9(4) . . ?
C10 O2 Ni1 128.1(4) . . ?
C10 O2 C11 109.1(5) . . ?
C11 O2 Ni1 122.3(3) . . ?
C1 O3 Ni1 123.7(2) . . ?
N3 O4 Ni1 119.0(2) . . ?
N1 O5 Ni1 118.6(2) . . ?
C4 O6 Ni1 121.7(2) . . ?
C00X O7 C01J 117.6(4) . . ?
C011 O8 C01Z 116.5(4) . . ?
C00W O9 C023 115.7(4) . . ?
C00Y O10 C00O 117.8(3) . . ?
O5 N1 C00R 112.0(3) . . ?
O5 N1 C00U 111.6(3) . . ?
O5 N1 C016 107.0(3) . . ?
C00U N1 C00R 110.2(3) . . ?
C00U N1 C016 107.9(3) . . ?
C016 N1 C00R 108.0(3) . . ?
C00S N2 H2 120.0 . . ?
C1 N2 H2 120.0 . . ?
C1 N2 C00S 120.0(3) . . ?
O4 N3 C00V 111.9(3) . . ?
O4 N3 C014 111.3(3) . . ?
O4 N3 C018 107.2(3) . . ?
C00V N3 C018 108.5(3) . . ?
C014 N3 C00V 110.6(3) . . ?
C014 N3 C018 107.2(3) . . ?
C00L N4 H4 119.6 . . ?
C4 N4 H4 119.6 . . ?
C4 N4 C00L 120.9(4) . . ?
C00N C00K H00K 120.5 . . ?
C00N C00K C00Y 118.9(4) . . ?
C00Y C00K H00K 120.5 . . ?
C00X C00L N4 119.4(4) . . ?
C011 C00L N4 120.5(4) . . ?
C011 C00L C00X 120.0(4) . . ?
H00A C00M H00B 108.2 . . ?
C010 C00M H00A 109.8 . . ?
C010 C00M H00B 109.8 . . ?
C016 C00M H00A 109.8 . . ?
C016 C00M H00B 109.8 . . ?
C016 C00M C010 109.5(4) . . ?
C00K C00N H00N 118.7 . . ?
C00K C00N C012 122.5(5) . . ?
C012 C00N H00N 118.7 . . ?
O10 C00O H00C 110.0 . . ?
O10 C00O H00D 110.0 . . ?
O10 C00O C00Z 108.5(4) . . ?
H00C C00O H00D 108.4 . . ?
C00Z C00O H00C 110.0 . . ?
C00Z C00O H00D 110.0 . . ?
C00X C00Q H00Q 120.6 . . ?
C017 C00Q H00Q 120.6 . . ?
C017 C00Q C00X 118.8(5) . . ?
N1 C00R H00E 109.5 . . ?
N1 C00R H00F 109.5 . . ?
H00E C00R H00F 108.1 . . ?
C00V C00R N1 110.7(3) . . ?
C00V C00R H00E 109.5 . . ?
C00V C00R H00F 109.5 . . ?
C00W C00S N2 120.9(4) . . ?
C00W C00S C00Y 119.7(4) . . ?
C00Y C00S N2 119.2(4) . . ?
H00G C00T H00H 108.2 . . ?
C01B C00T H00G 109.7 . . ?
C01B C00T H00H 109.7 . . ?
C015 C00T H00G 109.7 . . ?
C015 C00T H00H 109.7 . . ?
C015 C00T C01B 109.9(4) . . ?
N1 C00U H00U 108.8 . . ?
N1 C00U C019 109.6(3) . . ?
C1 C00U N1 111.2(3) . . ?
C1 C00U H00U 108.8 . . ?
C1 C00U C019 109.6(3) . . ?
C019 C00U H00U 108.8 . . ?
N3 C00V H00I 109.4 . . ?
N3 C00V H00J 109.4 . . ?
C00R C00V N3 111.3(3) . . ?
C00R C00V H00I 109.4 . . ?
C00R C00V H00J 109.4 . . ?
H00I C00V H00J 108.0 . . ?
O9 C00W C00S 115.9(4) . . ?
C012 C00W O9 123.2(5) . . ?
C012 C00W C00S 120.9(4) . . ?
O7 C00X C00L 116.1(4) . . ?
O7 C00X C00Q 124.4(4) . . ?
C00Q C00X C00L 119.4(5) . . ?
O10 C00Y C00K 125.1(4) . . ?
O10 C00Y C00S 115.5(4) . . ?
C00K C00Y C00S 119.4(4) . . ?
C00O C00Z H00Z 108.2 . . ?
C00O C00Z C01F 108.7(4) . . ?
C01D C00Z C00O 111.0(4) . . ?
C01D C00Z H00Z 108.2 . . ?
C01D C00Z C01F 112.4(5) . . ?
C01F C00Z H00Z 108.2 . . ?
O3 C1 N2 121.3(3) . . ?
O3 C1 C00U 122.3(3) . . ?
N2 C1 C00U 116.1(3) . . ?
C00T C01B H01A 109.4 . . ?
C00T C01B H01B 109.4 . . ?
C00T C01B C014 111.3(4) . . ?
H01A C01B H01B 108.0 . . ?
C014 C01B H01A 109.4 . . ?
C014 C01B H01B 109.4 . . ?
C00Z C01D H01C 109.5 . . ?
C00Z C01D H01D 109.5 . . ?
C00Z C01D H01E 109.5 . . ?
H01C C01D H01D 109.5 . . ?
H01C C01D H01E 109.5 . . ?
H01D C01D H01E 109.5 . . ?
C01J C01E H01F 108.1 . . ?
C01J C01E C01P 108.8(6) . . ?
C01J C01E C01V 110.9(6) . . ?
C01P C01E H01F 108.1 . . ?
C01V C01E H01F 108.1 . . ?
C01V C01E C01P 112.7(7) . . ?
C00Z C01F H01G 109.5 . . ?
C00Z C01F H01H 109.5 . . ?
C00Z C01F H01I 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C01Z C01G H01J 107.0 . . ?
C01Z C01G C3 111.1(6) . . ?
C3 C01G H01J 107.0 . . ?
C021 C01G H01J 107.0 . . ?
C021 C01G C01Z 112.2(5) . . ?
C021 C01G C3 112.1(6) . . ?
C011 C01H H01K 120.4 . . ?
C017 C01H H01K 120.4 . . ?
C017 C01H C011 119.1(5) . . ?
O7 C01J C01E 108.2(5) . . ?
O7 C01J H01L 110.1 . . ?
O7 C01J H01M 110.1 . . ?
C01E C01J H01L 110.1 . . ?
C01E C01J H01M 110.1 . . ?
H01L C01J H01M 108.4 . . ?
C01E C01P H01N 109.5 . . ?
C01E C01P H01O 109.5 . . ?
C01E C01P H01P 109.5 . . ?
H01N C01P H01O 109.5 . . ?
H01N C01P H01P 109.5 . . ?
H01O C01P H01P 109.5 . . ?
C01X C01S H01S 107.1 . . ?
C01X C01S C020 111.3(7) . . ?
C01X C01S C023 111.4(6) . . ?
C020 C01S H01S 107.1 . . ?
C023 C01S H01S 107.1 . . ?
C023 C01S C020 112.5(6) . . ?
C01E C01V H01Q 109.5 . . ?
C01E C01V H01R 109.5 . . ?
C01E C01V H01T 109.5 . . ?
H01Q C01V H01R 109.5 . . ?
H01Q C01V H01T 109.5 . . ?
H01R C01V H01T 109.5 . . ?
C01S C01X H01U 109.5 . . ?
C01S C01X H01V 109.5 . . ?
C01S C01X H01W 109.5 . . ?
H01U C01X H01V 109.5 . . ?
H01U C01X H01W 109.5 . . ?
H01V C01X H01W 109.5 . . ?
O8 C01Z C01G 108.6(5) . . ?
O8 C01Z H01X 110.0 . . ?
O8 C01Z H01Y 110.0 . . ?
C01G C01Z H01X 110.0 . . ?
C01G C01Z H01Y 110.0 . . ?
H01X C01Z H01Y 108.4 . . ?
H2A C2 H2B 109.1 . . ?
C9 C2 H2A 111.1 . . ?
C9 C2 H2B 111.1 . . ?
C9 C2 C12 103.3(9) . . ?
C12 C2 H2A 111.1 . . ?
C12 C2 H2B 111.1 . . ?
C01G C3 H3A 109.5 . . ?
C01G C3 H3B 109.5 . . ?
C01G C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O6 C4 N4 122.5(4) . . ?
O6 C4 C014 121.7(4) . . ?
N4 C4 C014 115.7(4) . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C10 C6 H6A 110.9 . . ?
C10 C6 H6B 110.9 . . ?
C10 C6 C7 104.4(6) . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C11 C7 C6 108.4(7) . . ?
C11 C7 H7A 110.0 . . ?
C11 C7 H7B 110.0 . . ?
O1 C8 H8A 111.1 . . ?
O1 C8 H8B 111.1 . . ?
O1 C8 C12 103.3(8) . . ?
H8A C8 H8B 109.1 . . ?
C12 C8 H8A 111.1 . . ?
C12 C8 H8B 111.1 . . ?
O1 C9 C2 108.2(8) . . ?
O1 C9 H9A 110.0 . . ?
O1 C9 H9B 110.0 . . ?
C2 C9 H9A 110.0 . . ?
C2 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O2 C10 C6 110.4(7) . . ?
O2 C10 H10A 109.6 . . ?
O2 C10 H10B 109.6 . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C00M C010 H01Z 109.5 . . ?
C00M C010 H 109.5 . . ?
H01Z C010 H 108.1 . . ?
C019 C010 C00M 110.7(4) . . ?
C019 C010 H01Z 109.5 . . ?
C019 C010 H 109.5 . . ?
O2 C11 C7 104.8(7) . . ?
O2 C11 H11A 110.8 . . ?
O2 C11 H11B 110.8 . . ?
C7 C11 H11A 110.8 . . ?
C7 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
O8 C011 C00L 115.5(4) . . ?
O8 C011 C01H 124.7(5) . . ?
C01H C011 C00L 119.9(4) . . ?
C00N C012 H012 120.8 . . ?
C00W C012 C00N 118.5(5) . . ?
C00W C012 H012 120.8 . . ?
C2 C12 H12A 110.0 . . ?
C2 C12 H12B 110.0 . . ?
C8 C12 C2 108.4(9) . . ?
C8 C12 H12A 110.0 . . ?
C8 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N3 C014 C01B 109.6(3) . . ?
N3 C014 C4 111.3(3) . . ?
N3 C014 H014 108.8 . . ?
C01B C014 H014 108.8 . . ?
C4 C014 C01B 109.6(4) . . ?
C4 C014 H014 108.8 . . ?
C00T C015 H01 109.6 . . ?
C00T C015 HA 109.6 . . ?
H01 C015 HA 108.1 . . ?
C018 C015 C00T 110.1(4) . . ?
C018 C015 H01 109.6 . . ?
C018 C015 HA 109.6 . . ?
N1 C016 H0AA 109.4 . . ?
N1 C016 HB 109.4 . . ?
C00M C016 N1 111.4(4) . . ?
C00M C016 H0AA 109.4 . . ?
C00M C016 HB 109.4 . . ?
H0AA C016 HB 108.0 . . ?
C00Q C017 H017 118.7 . . ?
C01H C017 C00Q 122.6(5) . . ?
C01H C017 H017 118.7 . . ?
N3 C018 H1AA 109.2 . . ?
N3 C018 HC 109.2 . . ?
C015 C018 N3 111.9(4) . . ?
C015 C018 H1AA 109.2 . . ?
C015 C018 HC 109.2 . . ?
H1AA C018 HC 107.9 . . ?
C00U C019 H2AA 109.4 . . ?
C00U C019 HD 109.4 . . ?
C010 C019 C00U 111.3(4) . . ?
C010 C019 H2AA 109.4 . . ?
C010 C019 HD 109.4 . . ?
H2AA C019 HD 108.0 . . ?
C01S C020 H02A 109.5 . . ?
C01S C020 H02B 109.5 . . ?
C01S C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01G C021 H02D 109.5 . . ?
C01G C021 H02E 109.5 . . ?
C01G C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
O9 C023 C01S 108.6(5) . . ?
O9 C023 H02G 110.0 . . ?
O9 C023 H02H 110.0 . . ?
C01S C023 H02G 110.0 . . ?
C01S C023 H02H 110.0 . . ?
H02G C023 H02H 108.4 . . ?
F1 B1 F2 112.1(8) . . ?
F1 B1 F4 107.6(7) . . ?
F1 B1 F3A 108.0(7) . . ?
F3 B1 F1 110.8(6) . . ?
F3 B1 F2 115.1(10) . . ?
F3 B1 F4 99.0(8) . . ?
F4 B1 F2 111.4(11) . . ?
F2A B1 F1 114.0(16) . . ?
F2A B1 F3A 95.7(17) . . ?
F2A B1 F4A 114.9(18) . . ?
F4A B1 F1 122.1(11) . . ?
F4A B1 F3A 96.1(12) . . ?
F5 B2 F7 88.5(6) . . ?
F5 B2 F7A 82.7(7) . . ?
F6 B2 F5 121.1(6) . . ?
F6 B2 F9 119.3(6) . . ?
F6 B2 F7 83.4(6) . . ?
F6 B2 F7A 93.0(8) . . ?
F9 B2 F5 119.5(5) . . ?
F9 B2 F7 101.6(6) . . ?
F9 B2 F7A 91.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_YW_20191114_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1974972'
loop_
_audit_author_name
_audit_author_address
'wei yang'
;Sichuan University
China
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H54 N6 O6 S2'
_chemical_formula_weight         923.13

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   67.83(10)
_cell_length_b                   8.284(8)
_cell_length_c                   8.771(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.65(5)
_cell_angle_gamma                90
_cell_volume                     4929(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.64

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71099   67.083    8.247    8.796   89.961   90.569   89.989
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42014
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.402
_diffrn_reflns_theta_max         24.813
_diffrn_reflns_theta_full        24.813
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8328
_reflns_number_gt                6965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.977

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+1.0532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
S001 S 0.59177(2) 0.64143(13) 0.44752(11) 0.0310(2) Uani 1 1 d . . . . .
N1 N 0.59710(5) 0.2793(4) 0.0402(4) 0.0314(8) Uani 1 1 d . . . . .
S002 S 0.65950(2) 0.63648(13) 0.52410(13) 0.0410(3) Uani 1 1 d . . . . .
O003 O 0.60062(4) 0.5324(4) 0.5555(3) 0.0428(8) Uani 1 1 d . . . . .
O004 O 0.57120(5) -0.0636(3) 0.1589(3) 0.0448(8) Uani 1 1 d . . . . .
O005 O 0.59273(5) 0.8121(3) 0.4764(4) 0.0440(8) Uani 1 1 d . . . . .
O007 O 0.68490(5) 0.3740(4) -0.1403(3) 0.0511(9) Uani 1 1 d . . . . .
N008 N 0.58746(5) 0.1309(4) 0.0289(3) 0.0301(7) Uani 1 1 d . . . . .
N009 N 0.66701(5) 0.2273(4) 0.0284(4) 0.0327(8) Uani 1 1 d . . . . .
N00A N 0.69655(6) 0.5445(4) 0.5963(4) 0.0411(9) Uani 1 1 d . . . . .
H00A H 0.692565 0.509912 0.683135 0.049 Uiso 1 1 calc R U . . .
O00B O 0.65060(5) 0.7417(4) 0.4137(5) 0.0633(11) Uani 1 1 d . . . . .
N00C N 0.55487(5) 0.6966(4) 0.3431(4) 0.0359(9) Uani 1 1 d . . . . .
H00C H 0.558236 0.791939 0.314628 0.043 Uiso 1 1 calc R U . . .
N00D N 0.65577(5) 0.2383(4) 0.1588(4) 0.0356(8) Uani 1 1 d . . . . .
O00E O 0.65732(5) 0.6699(4) 0.6824(4) 0.0692(12) Uani 1 1 d . . . . .
C00F C 0.60834(6) 0.2858(5) -0.0811(5) 0.0314(9) Uani 1 1 d . . . . .
C00G C 0.67888(6) 0.3607(5) -0.0118(5) 0.0338(10) Uani 1 1 d . . . . .
C00H C 0.69640(6) 0.6639(4) 0.3645(4) 0.0266(9) Uani 1 1 d . . . . .
C00I C 0.68339(6) 0.4731(5) 0.1134(5) 0.0332(10) Uani 1 1 d . . . . .
H00I H 0.684614 0.431471 0.211516 0.040 Uiso 1 1 calc R U . . .
C00J C 0.71590(6) 0.6015(4) 0.3966(5) 0.0305(9) Uani 1 1 d . . . . .
C00K C 0.60601(6) 0.1477(5) -0.1755(4) 0.0298(9) Uani 1 1 d . . . . .
C00L C 0.57610(6) 0.0786(5) 0.1503(5) 0.0308(9) Uani 1 1 d . . . . .
C00M C 0.53703(6) 0.4703(5) 0.3854(4) 0.0296(9) Uani 1 1 d . . . . .
C00N C 0.59277(6) 0.0488(5) -0.1034(5) 0.0314(9) Uani 1 1 d . . . . .
C00O C 0.56674(6) 0.5895(4) 0.4226(4) 0.0280(9) Uani 1 1 d . . . . .
C00P C 0.68579(6) 0.6303(5) 0.0943(4) 0.0329(9) Uani 1 1 d . . . . .
H00P H 0.685231 0.670132 -0.004759 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.57079(6) 0.2031(5) 0.2616(5) 0.0328(10) Uani 1 1 d . . . . .
H00Q H 0.568332 0.307465 0.227362 0.039 Uiso 1 1 calc R U . . .
C00R C 0.55082(6) 0.2290(6) 0.6543(5) 0.0387(11) Uani 1 1 d . . . . .
C00S C 0.64896(6) 0.0041(5) 0.0315(5) 0.0322(10) Uani 1 1 d . . . . .
C00T C 0.56939(6) 0.1719(5) 0.4088(5) 0.0332(10) Uani 1 1 d . . . . .
H00T H 0.571759 0.066802 0.441334 0.040 Uiso 1 1 calc R U . . .
C00U C 0.68503(6) 0.6233(5) 0.4892(4) 0.0329(9) Uani 1 1 d . . . . .
C00V C 0.53666(6) 0.6257(5) 0.3168(5) 0.0349(9) Uani 1 1 d . . . . .
C00W C 0.68938(6) 0.7490(4) 0.2212(4) 0.0289(9) Uani 1 1 d . . . . .
H00W H 0.676606 0.797923 0.244532 0.035 Uiso 1 1 calc R U . . .
C00X C 0.71551(7) 0.5302(5) 0.5420(5) 0.0383(11) Uani 1 1 d . . . . .
C00Y C 0.64476(6) 0.1050(5) 0.1586(5) 0.0337(10) Uani 1 1 d . . . . .
C00Z C 0.56419(6) 0.2962(5) 0.5273(4) 0.0294(9) Uani 1 1 d . . . . .
H00Z H 0.576636 0.326180 0.577634 0.035 Uiso 1 1 calc R U . . .
C010 C 0.73394(6) 0.5965(5) 0.3167(5) 0.0374(10) Uani 1 1 d . . . . .
H010 H 0.734747 0.640548 0.219471 0.045 Uiso 1 1 calc R U . . .
C011 C 0.58410(7) -0.1099(5) -0.1473(5) 0.0409(11) Uani 1 1 d . . . . .
H01A H 0.569998 -0.104301 -0.140914 0.061 Uiso 1 1 calc R U . . .
H01B H 0.588963 -0.191961 -0.079389 0.061 Uiso 1 1 calc R U . . .
H01C H 0.587752 -0.135661 -0.249875 0.061 Uiso 1 1 calc R U . . .
C012 C 0.55634(6) 0.4493(5) 0.4535(4) 0.0275(9) Uani 1 1 d . . . . .
C013 C 0.70345(6) 0.8888(5) 0.1795(5) 0.0325(10) Uani 1 1 d . . . . .
C014 C 0.52001(7) 0.3715(6) 0.3690(5) 0.0418(11) Uani 1 1 d . . . . .
H014 H 0.519701 0.269092 0.412367 0.050 Uiso 1 1 calc R U . . .
C015 C 0.70386(6) 1.0313(5) 0.2668(5) 0.0394(11) Uani 1 1 d . . . . .
C016 C 0.62178(7) 0.4292(5) -0.1078(5) 0.0395(11) Uani 1 1 d . . . . .
H01D H 0.634561 0.391517 -0.137357 0.059 Uiso 1 1 calc R U . . .
H01E H 0.622977 0.491015 -0.015543 0.059 Uiso 1 1 calc R U . . .
H01F H 0.616306 0.495748 -0.187197 0.059 Uiso 1 1 calc R U . . .
C017 C 0.50393(7) 0.4293(7) 0.2880(6) 0.0554(14) Uani 1 1 d . . . . .
H017 H 0.492750 0.365063 0.277477 0.066 Uiso 1 1 calc R U . . .
C018 C 0.54943(7) 0.3136(7) 0.7936(5) 0.0473(13) Uani 1 1 d . . . . .
C019 C 0.66292(7) 0.0859(5) -0.0507(5) 0.0350(10) Uani 1 1 d . . . . .
C01A C 0.63967(7) -0.1566(5) -0.0009(5) 0.0403(11) Uani 1 1 d . . . . .
H01G H 0.643834 -0.194565 -0.098804 0.060 Uiso 1 1 calc R U . . .
H01H H 0.625579 -0.145665 -0.001007 0.060 Uiso 1 1 calc R U . . .
H01I H 0.643640 -0.232369 0.076299 0.060 Uiso 1 1 calc R U . . .
C01B C 0.71615(7) 0.8772(6) 0.0555(5) 0.0464(12) Uani 1 1 d . . . . .
H01J H 0.716087 0.783527 -0.002916 0.056 Uiso 1 1 calc R U . . .
C01C C 0.61631(7) 0.1151(6) -0.3216(5) 0.0430(11) Uani 1 1 d . . . . .
H01K H 0.611384 0.016677 -0.365359 0.065 Uiso 1 1 calc R U . . .
H01L H 0.630213 0.105063 -0.302257 0.065 Uiso 1 1 calc R U . . .
H01M H 0.613962 0.202708 -0.391139 0.065 Uiso 1 1 calc R U . . .
C01D C 0.67366(7) 0.0399(6) -0.1926(5) 0.0451(12) Uani 1 1 d . . . . .
H01N H 0.670003 -0.067734 -0.222022 0.068 Uiso 1 1 calc R U . . .
H01O H 0.687611 0.044291 -0.173472 0.068 Uiso 1 1 calc R U . . .
H01P H 0.670242 0.113602 -0.273077 0.068 Uiso 1 1 calc R U . . .
C01E C 0.63023(7) 0.0741(5) 0.2817(5) 0.0429(11) Uani 1 1 d . . . . .
H01Q H 0.619414 0.012050 0.241439 0.064 Uiso 1 1 calc R U . . .
H01R H 0.625404 0.175158 0.319862 0.064 Uiso 1 1 calc R U . . .
H01S H 0.636516 0.015383 0.363133 0.064 Uiso 1 1 calc R U . . .
C01F C 0.75026(7) 0.5262(6) 0.3838(6) 0.0513(13) Uani 1 1 d . . . . .
H01T H 0.762081 0.523805 0.331180 0.062 Uiso 1 1 calc R U . . .
C01G C 0.52021(7) 0.6832(6) 0.2353(6) 0.0507(13) Uani 1 1 d . . . . .
H01U H 0.520131 0.785681 0.192035 0.061 Uiso 1 1 calc R U . . .
C01H C 0.60262(6) 0.6069(6) 0.2697(5) 0.0421(11) Uani 1 1 d . . . . .
H01V H 0.600956 0.495608 0.241849 0.063 Uiso 1 1 calc R U . . .
H01W H 0.616423 0.631907 0.275874 0.063 Uiso 1 1 calc R U . . .
H01X H 0.596410 0.674267 0.194158 0.063 Uiso 1 1 calc R U . . .
C01I C 0.73215(8) 0.4580(6) 0.6090(6) 0.0533(13) Uani 1 1 d . . . . .
H01Y H 0.731524 0.411026 0.705054 0.064 Uiso 1 1 calc R U . . .
C01J C 0.69134(8) 1.0526(6) 0.4061(6) 0.0541(13) Uani 1 1 d . . . . .
H01Z H 0.692106 1.162618 0.440021 0.081 Uiso 1 1 calc R U . . .
H011 H 0.696032 0.982404 0.485670 0.081 Uiso 1 1 calc R U . . .
H012 H 0.677892 1.026327 0.381368 0.081 Uiso 1 1 calc R U . . .
C01K C 0.74941(8) 0.4586(6) 0.5290(6) 0.0561(14) Uani 1 1 d . . . . .
H013 H 0.760693 0.413259 0.572276 0.067 Uiso 1 1 calc R U . . .
C01L C 0.55937(8) 0.4735(7) 0.8200(6) 0.0612(15) Uani 1 1 d . . . . .
H015 H 0.573052 0.465093 0.794490 0.092 Uiso 1 1 calc R U . . .
H016 H 0.558201 0.503288 0.925292 0.092 Uiso 1 1 calc R U . . .
H018 H 0.553189 0.554202 0.757130 0.092 Uiso 1 1 calc R U . . .
C01M C 0.50416(7) 0.5819(7) 0.2217(6) 0.0606(15) Uani 1 1 d . . . . .
H019 H 0.493160 0.616588 0.166586 0.073 Uiso 1 1 calc R U . . .
C01N C 0.53817(8) 0.2464(9) 0.9083(6) 0.0715(19) Uani 1 1 d . . . . .
H020 H 0.537249 0.300068 1.001073 0.086 Uiso 1 1 calc R U . . .
C01O C 0.54069(7) 0.0849(6) 0.6347(6) 0.0553(14) Uani 1 1 d . . . . .
H021 H 0.541481 0.030053 0.542416 0.066 Uiso 1 1 calc R U . . .
C01P C 0.71685(7) 1.1545(6) 0.2248(7) 0.0576(14) Uani 1 1 d . . . . .
H022 H 0.717239 1.248576 0.282597 0.069 Uiso 1 1 calc R U . . .
C01Q C 0.72891(8) 1.1416(7) 0.1027(7) 0.0682(16) Uani 1 1 d . . . . .
H023 H 0.737162 1.226836 0.077129 0.082 Uiso 1 1 calc R U . . .
C01R C 0.52838(9) 0.1037(11) 0.8889(8) 0.088(3) Uani 1 1 d . . . . .
H024 H 0.521047 0.061995 0.968734 0.106 Uiso 1 1 calc R U . . .
C01S C 0.72891(8) 1.0025(7) 0.0170(6) 0.0607(15) Uani 1 1 d . . . . .
H025 H 0.737309 0.992076 -0.065445 0.073 Uiso 1 1 calc R U . . .
C01T C 0.65049(7) 0.4393(6) 0.4924(6) 0.0470(12) Uani 1 1 d . . . . .
H026 H 0.652131 0.411134 0.387119 0.071 Uiso 1 1 calc R U . . .
H027 H 0.636761 0.435067 0.517315 0.071 Uiso 1 1 calc R U . . .
H028 H 0.657691 0.364583 0.555426 0.071 Uiso 1 1 calc R U . . .
C01U C 0.52918(9) 0.0206(8) 0.7536(9) 0.079(2) Uani 1 1 d . . . . .
H029 H 0.522317 -0.075653 0.740456 0.094 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
S001 O003 1.435(3) . ?
S001 O005 1.438(3) . ?
S001 C01H 1.756(5) . ?
S001 C00O 1.762(5) . ?
N1 C00F 1.317(5) . ?
N1 N008 1.395(5) . ?
S002 O00E 1.425(4) . ?
S002 O00B 1.431(4) . ?
S002 C01T 1.765(5) . ?
S002 C00U 1.765(5) . ?
O004 C00L 1.226(5) . ?
O007 C00G 1.208(5) . ?
N008 C00L 1.391(5) . ?
N008 C00N 1.396(5) . ?
N009 N00D 1.385(5) . ?
N009 C019 1.388(5) . ?
N009 C00G 1.414(5) . ?
N00A C00U 1.379(5) . ?
N00A C00X 1.382(6) . ?
N00A H00A 0.8600 . ?
N00C C00O 1.382(5) . ?
N00C C00V 1.384(6) . ?
N00C H00C 0.8600 . ?
N00D C00Y 1.334(5) . ?
C00F C00K 1.420(6) . ?
C00F C016 1.517(6) . ?
C00G C00I 1.469(6) . ?
C00H C00U 1.387(5) . ?
C00H C00J 1.445(6) . ?
C00H C00W 1.513(6) . ?
C00I C00P 1.323(6) . ?
C00I H00I 0.9300 . ?
C00J C00X 1.406(6) . ?
C00J C010 1.417(6) . ?
C00K C00N 1.375(6) . ?
C00K C01C 1.491(5) . ?
C00L C00Q 1.468(6) . ?
C00M C00V 1.421(6) . ?
C00M C014 1.422(6) . ?
C00M C012 1.444(6) . ?
C00N C011 1.489(6) . ?
C00O C012 1.387(5) . ?
C00P C00W 1.503(6) . ?
C00P H00P 0.9300 . ?
C00Q C00T 1.321(6) . ?
C00Q H00Q 0.9300 . ?
C00R C01O 1.387(7) . ?
C00R C018 1.413(7) . ?
C00R C00Z 1.548(6) . ?
C00S C019 1.375(6) . ?
C00S C00Y 1.425(6) . ?
C00S C01A 1.498(6) . ?
C00T C00Z 1.508(6) . ?
C00T H00T 0.9300 . ?
C00V C01G 1.402(6) . ?
C00W C013 1.547(5) . ?
C00W H00W 0.9800 . ?
C00X C01I 1.401(7) . ?
C00Y C01E 1.493(6) . ?
C00Z C012 1.518(5) . ?
C00Z H00Z 0.9800 . ?
C010 C01F 1.377(6) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C013 C01B 1.399(6) . ?
C013 C015 1.407(6) . ?
C014 C017 1.380(7) . ?
C014 H014 0.9300 . ?
C015 C01P 1.400(7) . ?
C015 C01J 1.506(7) . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C017 C01M 1.392(7) . ?
C017 H017 0.9300 . ?
C018 C01N 1.387(7) . ?
C018 C01L 1.503(8) . ?
C019 C01D 1.498(6) . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01B C01S 1.395(7) . ?
C01B H01J 0.9300 . ?
C01C H01K 0.9600 . ?
C01C H01L 0.9600 . ?
C01C H01M 0.9600 . ?
C01D H01N 0.9600 . ?
C01D H01O 0.9600 . ?
C01D H01P 0.9600 . ?
C01E H01Q 0.9600 . ?
C01E H01R 0.9600 . ?
C01E H01S 0.9600 . ?
C01F C01K 1.393(7) . ?
C01F H01T 0.9300 . ?
C01G C01M 1.379(7) . ?
C01G H01U 0.9300 . ?
C01H H01V 0.9600 . ?
C01H H01W 0.9600 . ?
C01H H01X 0.9600 . ?
C01I C01K 1.371(8) . ?
C01I H01Y 0.9300 . ?
C01J H01Z 0.9600 . ?
C01J H011 0.9600 . ?
C01J H012 0.9600 . ?
C01K H013 0.9300 . ?
C01L H015 0.9600 . ?
C01L H016 0.9600 . ?
C01L H018 0.9600 . ?
C01M H019 0.9300 . ?
C01N C01R 1.365(10) . ?
C01N H020 0.9300 . ?
C01O C01U 1.414(7) . ?
C01O H021 0.9300 . ?
C01P C01Q 1.359(8) . ?
C01P H022 0.9300 . ?
C01Q C01S 1.376(8) . ?
C01Q H023 0.9300 . ?
C01R C01U 1.374(10) . ?
C01R H024 0.9300 . ?
C01S H025 0.9300 . ?
C01T H026 0.9600 . ?
C01T H027 0.9600 . ?
C01T H028 0.9600 . ?
C01U H029 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
O003 S001 O005 119.0(2) . . ?
O003 S001 C01H 107.9(2) . . ?
O005 S001 C01H 107.3(2) . . ?
O003 S001 C00O 108.87(19) . . ?
O005 S001 C00O 107.68(19) . . ?
C01H S001 C00O 105.2(2) . . ?
C00F N1 N008 104.7(3) . . ?
O00E S002 O00B 119.5(3) . . ?
O00E S002 C01T 107.1(2) . . ?
O00B S002 C01T 108.3(3) . . ?
O00E S002 C00U 107.1(2) . . ?
O00B S002 C00U 109.1(2) . . ?
C01T S002 C00U 104.7(2) . . ?
C00L N008 C00N 129.4(4) . . ?
C00L N008 N1 118.9(3) . . ?
C00N N008 N1 111.3(3) . . ?
N00D N009 C019 111.1(3) . . ?
N00D N009 C00G 118.4(3) . . ?
C019 N009 C00G 130.2(3) . . ?
C00U N00A C00X 109.1(3) . . ?
C00U N00A H00A 125.4 . . ?
C00X N00A H00A 125.4 . . ?
C00O N00C C00V 109.0(3) . . ?
C00O N00C H00C 125.5 . . ?
C00V N00C H00C 125.5 . . ?
C00Y N00D N009 104.9(3) . . ?
N1 C00F C00K 112.1(3) . . ?
N1 C00F C016 120.7(4) . . ?
C00K C00F C016 127.2(4) . . ?
O007 C00G N009 120.2(4) . . ?
O007 C00G C00I 124.7(4) . . ?
N009 C00G C00I 115.0(3) . . ?
C00U C00H C00J 106.0(4) . . ?
C00U C00H C00W 126.6(4) . . ?
C00J C00H C00W 127.4(3) . . ?
C00P C00I C00G 123.6(4) . . ?
C00P C00I H00I 118.2 . . ?
C00G C00I H00I 118.2 . . ?
C00X C00J C010 117.5(4) . . ?
C00X C00J C00H 107.5(4) . . ?
C010 C00J C00H 135.1(4) . . ?
C00N C00K C00F 106.3(3) . . ?
C00N C00K C01C 127.0(4) . . ?
C00F C00K C01C 126.7(4) . . ?
O004 C00L N008 120.0(4) . . ?
O004 C00L C00Q 124.4(4) . . ?
N008 C00L C00Q 115.6(3) . . ?
C00V C00M C014 117.9(4) . . ?
C00V C00M C012 107.2(3) . . ?
C014 C00M C012 134.8(4) . . ?
C00K C00N N008 105.5(4) . . ?
C00K C00N C011 131.7(4) . . ?
N008 C00N C011 122.7(4) . . ?
N00C C00O C012 110.0(4) . . ?
N00C C00O S001 117.5(3) . . ?
C012 C00O S001 132.2(3) . . ?
C00I C00P C00W 124.7(4) . . ?
C00I C00P H00P 117.6 . . ?
C00W C00P H00P 117.6 . . ?
C00T C00Q C00L 122.3(4) . . ?
C00T C00Q H00Q 118.9 . . ?
C00L C00Q H00Q 118.9 . . ?
C01O C00R C018 119.8(4) . . ?
C01O C00R C00Z 120.9(4) . . ?
C018 C00R C00Z 119.3(4) . . ?
C019 C00S C00Y 105.5(4) . . ?
C019 C00S C01A 129.0(4) . . ?
C00Y C00S C01A 125.6(4) . . ?
C00Q C00T C00Z 124.1(4) . . ?
C00Q C00T H00T 117.9 . . ?
C00Z C00T H00T 117.9 . . ?
N00A C00U C00H 109.7(4) . . ?
N00A C00U S002 117.4(3) . . ?
C00H C00U S002 132.6(3) . . ?
N00C C00V C01G 130.1(4) . . ?
N00C C00V C00M 107.6(3) . . ?
C01G C00V C00M 122.3(4) . . ?
C00P C00W C00H 110.9(3) . . ?
C00P C00W C013 114.2(3) . . ?
C00H C00W C013 110.8(3) . . ?
C00P C00W H00W 106.8 . . ?
C00H C00W H00W 106.8 . . ?
C013 C00W H00W 106.8 . . ?
N00A C00X C01I 129.9(4) . . ?
N00A C00X C00J 107.7(4) . . ?
C01I C00X C00J 122.4(4) . . ?
N00D C00Y C00S 111.7(3) . . ?
N00D C00Y C01E 121.0(4) . . ?
C00S C00Y C01E 127.3(4) . . ?
C00T C00Z C012 111.1(3) . . ?
C00T C00Z C00R 113.2(3) . . ?
C012 C00Z C00R 113.7(3) . . ?
C00T C00Z H00Z 106.0 . . ?
C012 C00Z H00Z 106.0 . . ?
C00R C00Z H00Z 106.0 . . ?
C01F C010 C00J 119.7(4) . . ?
C01F C010 H010 120.1 . . ?
C00J C010 H010 120.1 . . ?
C00N C011 H01A 109.5 . . ?
C00N C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00N C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00O C012 C00M 106.2(3) . . ?
C00O C012 C00Z 127.3(4) . . ?
C00M C012 C00Z 126.1(4) . . ?
C01B C013 C015 118.2(4) . . ?
C01B C013 C00W 121.3(4) . . ?
C015 C013 C00W 120.5(4) . . ?
C017 C014 C00M 119.2(4) . . ?
C017 C014 H014 120.4 . . ?
C00M C014 H014 120.4 . . ?
C01P C015 C013 118.5(4) . . ?
C01P C015 C01J 119.4(4) . . ?
C013 C015 C01J 122.1(4) . . ?
C00F C016 H01D 109.5 . . ?
C00F C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C00F C016 H01F 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C014 C017 C01M 121.2(5) . . ?
C014 C017 H017 119.4 . . ?
C01M C017 H017 119.4 . . ?
C01N C018 C00R 118.1(6) . . ?
C01N C018 C01L 119.4(5) . . ?
C00R C018 C01L 122.4(4) . . ?
C00S C019 N009 106.8(4) . . ?
C00S C019 C01D 130.9(4) . . ?
N009 C019 C01D 122.3(4) . . ?
C00S C01A H01G 109.5 . . ?
C00S C01A H01H 109.5 . . ?
H01G C01A H01H 109.5 . . ?
C00S C01A H01I 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C01S C01B C013 121.8(5) . . ?
C01S C01B H01J 119.1 . . ?
C013 C01B H01J 119.1 . . ?
C00K C01C H01K 109.5 . . ?
C00K C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
C00K C01C H01M 109.5 . . ?
H01K C01C H01M 109.5 . . ?
H01L C01C H01M 109.5 . . ?
C019 C01D H01N 109.5 . . ?
C019 C01D H01O 109.5 . . ?
H01N C01D H01O 109.5 . . ?
C019 C01D H01P 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C00Y C01E H01Q 109.5 . . ?
C00Y C01E H01R 109.5 . . ?
H01Q C01E H01R 109.5 . . ?
C00Y C01E H01S 109.5 . . ?
H01Q C01E H01S 109.5 . . ?
H01R C01E H01S 109.5 . . ?
C010 C01F C01K 121.3(5) . . ?
C010 C01F H01T 119.4 . . ?
C01K C01F H01T 119.4 . . ?
C01M C01G C00V 117.4(5) . . ?
C01M C01G H01U 121.3 . . ?
C00V C01G H01U 121.3 . . ?
S001 C01H H01V 109.5 . . ?
S001 C01H H01W 109.5 . . ?
H01V C01H H01W 109.5 . . ?
S001 C01H H01X 109.5 . . ?
H01V C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C01K C01I C00X 118.2(5) . . ?
C01K C01I H01Y 120.9 . . ?
C00X C01I H01Y 120.9 . . ?
C015 C01J H01Z 109.5 . . ?
C015 C01J H011 109.5 . . ?
H01Z C01J H011 109.5 . . ?
C015 C01J H012 109.5 . . ?
H01Z C01J H012 109.5 . . ?
H011 C01J H012 109.5 . . ?
C01I C01K C01F 120.9(5) . . ?
C01I C01K H013 119.5 . . ?
C01F C01K H013 119.5 . . ?
C018 C01L H015 109.5 . . ?
C018 C01L H016 109.5 . . ?
H015 C01L H016 109.5 . . ?
C018 C01L H018 109.5 . . ?
H015 C01L H018 109.5 . . ?
H016 C01L H018 109.5 . . ?
C01G C01M C017 122.0(5) . . ?
C01G C01M H019 119.0 . . ?
C017 C01M H019 119.0 . . ?
C01R C01N C018 121.9(6) . . ?
C01R C01N H020 119.1 . . ?
C018 C01N H020 119.1 . . ?
C00R C01O C01U 120.6(6) . . ?
C00R C01O H021 119.7 . . ?
C01U C01O H021 119.7 . . ?
C01Q C01P C015 122.4(5) . . ?
C01Q C01P H022 118.8 . . ?
C015 C01P H022 118.8 . . ?
C01P C01Q C01S 120.0(5) . . ?
C01P C01Q H023 120.0 . . ?
C01S C01Q H023 120.0 . . ?
C01N C01R C01U 121.2(5) . . ?
C01N C01R H024 119.4 . . ?
C01U C01R H024 119.4 . . ?
C01Q C01S C01B 119.2(5) . . ?
C01Q C01S H025 120.4 . . ?
C01B C01S H025 120.4 . . ?
S002 C01T H026 109.5 . . ?
S002 C01T H027 109.5 . . ?
H026 C01T H027 109.5 . . ?
S002 C01T H028 109.5 . . ?
H026 C01T H028 109.5 . . ?
H027 C01T H028 109.5 . . ?
C01R C01U C01O 118.4(6) . . ?
C01R C01U H029 120.8 . . ?
C01O C01U H029 120.8 . . ?

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
C00F N1 N008 C00L 172.5(4) . . . . ?
C00F N1 N008 C00N -1.2(4) . . . . ?
C019 N009 N00D C00Y -0.5(4) . . . . ?
C00G N009 N00D C00Y 173.5(4) . . . . ?
N008 N1 C00F C00K 1.8(4) . . . . ?
N008 N1 C00F C016 -178.3(4) . . . . ?
N00D N009 C00G O007 -161.4(4) . . . . ?
C019 N009 C00G O007 11.3(7) . . . . ?
N00D N009 C00G C00I 20.3(5) . . . . ?
C019 N009 C00G C00I -167.0(4) . . . . ?
O007 C00G C00I C00P 34.0(7) . . . . ?
N009 C00G C00I C00P -147.7(4) . . . . ?
C00U C00H C00J C00X -1.8(4) . . . . ?
C00W C00H C00J C00X -179.0(4) . . . . ?
C00U C00H C00J C010 177.5(4) . . . . ?
C00W C00H C00J C010 0.3(7) . . . . ?
N1 C00F C00K C00N -1.7(5) . . . . ?
C016 C00F C00K C00N 178.3(4) . . . . ?
N1 C00F C00K C01C 179.8(4) . . . . ?
C016 C00F C00K C01C -0.2(7) . . . . ?
C00N N008 C00L O004 8.8(7) . . . . ?
N1 N008 C00L O004 -163.5(4) . . . . ?
C00N N008 C00L C00Q -171.2(4) . . . . ?
N1 N008 C00L C00Q 16.4(5) . . . . ?
C00F C00K C00N N008 0.9(5) . . . . ?
C01C C00K C00N N008 179.4(4) . . . . ?
C00F C00K C00N C011 178.3(4) . . . . ?
C01C C00K C00N C011 -3.1(8) . . . . ?
C00L N008 C00N C00K -172.7(4) . . . . ?
N1 N008 C00N C00K 0.2(4) . . . . ?
C00L N008 C00N C011 9.6(7) . . . . ?
N1 N008 C00N C011 -177.6(4) . . . . ?
C00V N00C C00O C012 -1.9(5) . . . . ?
C00V N00C C00O S001 171.7(3) . . . . ?
O003 S001 C00O N00C 169.2(3) . . . . ?
O005 S001 C00O N00C 38.9(4) . . . . ?
C01H S001 C00O N00C -75.3(4) . . . . ?
O003 S001 C00O C012 -19.0(4) . . . . ?
O005 S001 C00O C012 -149.3(4) . . . . ?
C01H S001 C00O C012 96.4(4) . . . . ?
C00G C00I C00P C00W 176.7(4) . . . . ?
O004 C00L C00Q C00T 34.9(7) . . . . ?
N008 C00L C00Q C00T -145.0(4) . . . . ?
C00L C00Q C00T C00Z 179.4(4) . . . . ?
C00X N00A C00U C00H -1.0(5) . . . . ?
C00X N00A C00U S002 173.3(3) . . . . ?
C00J C00H C00U N00A 1.7(4) . . . . ?
C00W C00H C00U N00A 179.0(3) . . . . ?
C00J C00H C00U S002 -171.4(3) . . . . ?
C00W C00H C00U S002 5.9(6) . . . . ?
O00E S002 C00U N00A 40.7(4) . . . . ?
O00B S002 C00U N00A 171.5(3) . . . . ?
C01T S002 C00U N00A -72.7(4) . . . . ?
O00E S002 C00U C00H -146.6(4) . . . . ?
O00B S002 C00U C00H -15.9(5) . . . . ?
C01T S002 C00U C00H 99.9(5) . . . . ?
C00O N00C C00V C01G -176.6(5) . . . . ?
C00O N00C C00V C00M 1.4(4) . . . . ?
C014 C00M C00V N00C -178.0(4) . . . . ?
C012 C00M C00V N00C -0.5(4) . . . . ?
C014 C00M C00V C01G 0.2(6) . . . . ?
C012 C00M C00V C01G 177.7(4) . . . . ?
C00I C00P C00W C00H 18.4(5) . . . . ?
C00I C00P C00W C013 144.5(4) . . . . ?
C00U C00H C00W C00P -99.7(4) . . . . ?
C00J C00H C00W C00P 77.0(5) . . . . ?
C00U C00H C00W C013 132.4(4) . . . . ?
C00J C00H C00W C013 -50.9(5) . . . . ?
C00U N00A C00X C01I -179.1(5) . . . . ?
C00U N00A C00X C00J -0.1(5) . . . . ?
C010 C00J C00X N00A -178.3(3) . . . . ?
C00H C00J C00X N00A 1.2(4) . . . . ?
C010 C00J C00X C01I 0.8(6) . . . . ?
C00H C00J C00X C01I -179.7(4) . . . . ?
N009 N00D C00Y C00S 1.5(5) . . . . ?
N009 N00D C00Y C01E -178.9(4) . . . . ?
C019 C00S C00Y N00D -1.9(5) . . . . ?
C01A C00S C00Y N00D 178.2(4) . . . . ?
C019 C00S C00Y C01E 178.5(4) . . . . ?
C01A C00S C00Y C01E -1.4(7) . . . . ?
C00Q C00T C00Z C012 12.9(6) . . . . ?
C00Q C00T C00Z C00R 142.2(4) . . . . ?
C01O C00R C00Z C00T -16.4(6) . . . . ?
C018 C00R C00Z C00T 161.6(4) . . . . ?
C01O C00R C00Z C012 111.6(5) . . . . ?
C018 C00R C00Z C012 -70.4(5) . . . . ?
C00X C00J C010 C01F -1.2(6) . . . . ?
C00H C00J C010 C01F 179.6(4) . . . . ?
N00C C00O C012 C00M 1.5(4) . . . . ?
S001 C00O C012 C00M -170.8(3) . . . . ?
N00C C00O C012 C00Z 174.9(3) . . . . ?
S001 C00O C012 C00Z 2.7(6) . . . . ?
C00V C00M C012 C00O -0.6(4) . . . . ?
C014 C00M C012 C00O 176.3(4) . . . . ?
C00V C00M C012 C00Z -174.1(4) . . . . ?
C014 C00M C012 C00Z 2.7(7) . . . . ?
C00T C00Z C012 C00O -97.3(5) . . . . ?
C00R C00Z C012 C00O 133.6(4) . . . . ?
C00T C00Z C012 C00M 74.9(5) . . . . ?
C00R C00Z C012 C00M -54.2(5) . . . . ?
C00P C00W C013 C01B -18.7(6) . . . . ?
C00H C00W C013 C01B 107.4(5) . . . . ?
C00P C00W C013 C015 161.7(4) . . . . ?
C00H C00W C013 C015 -72.2(5) . . . . ?
C00V C00M C014 C017 0.0(6) . . . . ?
C012 C00M C014 C017 -176.6(4) . . . . ?
C01B C013 C015 C01P 0.3(6) . . . . ?
C00W C013 C015 C01P 180.0(4) . . . . ?
C01B C013 C015 C01J -177.5(4) . . . . ?
C00W C013 C015 C01J 2.1(6) . . . . ?
C00M C014 C017 C01M 0.3(7) . . . . ?
C01O C00R C018 C01N 1.4(7) . . . . ?
C00Z C00R C018 C01N -176.7(4) . . . . ?
C01O C00R C018 C01L -177.5(4) . . . . ?
C00Z C00R C018 C01L 4.4(7) . . . . ?
C00Y C00S C019 N009 1.5(5) . . . . ?
C01A C00S C019 N009 -178.6(4) . . . . ?
C00Y C00S C019 C01D 177.6(5) . . . . ?
C01A C00S C019 C01D -2.5(8) . . . . ?
N00D N009 C019 C00S -0.7(5) . . . . ?
C00G N009 C019 C00S -173.8(4) . . . . ?
N00D N009 C019 C01D -177.2(4) . . . . ?
C00G N009 C019 C01D 9.7(7) . . . . ?
C015 C013 C01B C01S -0.3(7) . . . . ?
C00W C013 C01B C01S -179.9(4) . . . . ?
C00J C010 C01F C01K 0.4(7) . . . . ?
N00C C00V C01G C01M 177.0(5) . . . . ?
C00M C00V C01G C01M -0.8(7) . . . . ?
N00A C00X C01I C01K 179.3(5) . . . . ?
C00J C00X C01I C01K 0.4(7) . . . . ?
C00X C01I C01K C01F -1.3(8) . . . . ?
C010 C01F C01K C01I 0.9(8) . . . . ?
C00V C01G C01M C017 1.1(8) . . . . ?
C014 C017 C01M C01G -0.9(9) . . . . ?
C00R C018 C01N C01R -0.8(8) . . . . ?
C01L C018 C01N C01R 178.2(5) . . . . ?
C018 C00R C01O C01U -0.8(7) . . . . ?
C00Z C00R C01O C01U 177.2(5) . . . . ?
C013 C015 C01P C01Q 0.4(7) . . . . ?
C01J C015 C01P C01Q 178.4(5) . . . . ?
C015 C01P C01Q C01S -1.3(8) . . . . ?
C018 C01N C01R C01U -0.5(9) . . . . ?
C01P C01Q C01S C01B 1.2(8) . . . . ?
C013 C01B C01S C01Q -0.5(8) . . . . ?
C01N C01R C01U C01O 1.0(9) . . . . ?
C00R C01O C01U C01R -0.4(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N00A H00A O007 0.86 1.99 2.828(5) 165.0 1_556
N00C H00C O004 0.86 2.02 2.797(5) 149.1 1_565
C011 H01C O005 0.96 2.47 3.420(7) 172.3 1_544
C016 H01F O003 0.96 2.50 3.379(7) 151.8 1_554
C01D H01N O00E 0.96 2.48 3.435(6) 172.9 1_544
C01E H01S O00B 0.96 2.50 3.286(6) 139.3 1_545
C01H H01V N1 0.96 2.53 3.397(6) 150.4 .
C01T H026 N00D 0.96 2.48 3.389(7) 158.8 .
C01T H027 O003 0.96 2.61 3.520(7) 159.2 .

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_yaw003
_database_code_depnum_ccdc_archive 'CCDC 1998226'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 N3 O2 S'
_chemical_formula_sum            'C26 H27 N3 O2 S'
_chemical_formula_weight         445.56

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.7950(4)
_cell_length_b                   7.6360(2)
_cell_length_c                   13.0428(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.6860(10)
_cell_angle_gamma                90
_cell_volume                     1157.86(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      74.41

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.460
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42444
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         74.403
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4691
_reflns_number_gt                4605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.990

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.1865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2067 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.038(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4691
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S S 0.87795(4) 0.45766(6) 0.87087(3) 0.02686(11) Uani 1 1 d . . . . .
O1 O 0.99243(12) 0.4289(2) 0.96879(11) 0.0386(4) Uani 1 1 d . . . . .
O2 O 0.63887(15) 0.5788(2) 0.23784(12) 0.0395(4) Uani 1 1 d . . . . .
N1 N 0.96245(14) 0.7632(2) 0.82366(13) 0.0272(3) Uani 1 1 d . . . . .
H1N H 0.989(2) 0.796(4) 0.891(2) 0.038(7) Uiso 1 1 d . . . . .
N2 N 0.70083(13) 0.3161(2) 0.20316(13) 0.0252(3) Uani 1 1 d . . . . .
N3 N 0.76602(15) 0.1686(2) 0.24807(13) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.7984(2) 0.5889(3) 0.92720(18) 0.0388(5) Uani 1 1 d . . . . .
H1C H 0.785601 0.522307 0.985158 0.058 Uiso 1 1 calc R U . . .
H1D H 0.724162 0.620761 0.866533 0.058 Uiso 1 1 calc R U . . .
H1E H 0.842000 0.695421 0.960770 0.058 Uiso 1 1 calc R U . . .
C2 C 0.89758(15) 0.6152(2) 0.78213(14) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.85271(14) 0.6101(2) 0.66616(13) 0.0202(3) Uani 1 1 d . . . . .
C4 C 0.76951(13) 0.4701(3) 0.59499(13) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.808824 0.353664 0.613003 0.026 Uiso 1 1 calc R U . . .
C5 C 0.72680(14) 0.5040(2) 0.47020(14) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.686553 0.610311 0.441602 0.027 Uiso 1 1 calc R U . . .
C6 C 0.74130(16) 0.3963(3) 0.39735(15) 0.0256(4) Uani 1 1 d . . . . .
H6 H 0.784094 0.291129 0.422544 0.031 Uiso 1 1 calc R U . . .
C7 C 0.68932(15) 0.4433(3) 0.27548(14) 0.0270(4) Uani 1 1 d . . . . .
C8 C 0.66087(16) 0.3208(3) 0.08634(15) 0.0272(4) Uani 1 1 d . . . . .
C9 C 0.58120(19) 0.4576(4) 0.01313(16) 0.0408(5) Uani 1 1 d . . . . .
H9A H 0.562466 0.431393 -0.066189 0.061 Uiso 1 1 calc R U . . .
H9B H 0.618373 0.572521 0.032512 0.061 Uiso 1 1 calc R U . . .
H9C H 0.510448 0.458519 0.024985 0.061 Uiso 1 1 calc R U . . .
C10 C 0.70347(16) 0.1742(3) 0.05761(15) 0.0275(4) Uani 1 1 d . . . . .
C11 C 0.6899(2) 0.1148(3) -0.05682(18) 0.0408(5) Uani 1 1 d . . . . .
H11A H 0.645506 0.202121 -0.113342 0.061 Uiso 1 1 calc R U . . .
H11B H 0.649306 0.002360 -0.074830 0.061 Uiso 1 1 calc R U . . .
H11C H 0.765908 0.101220 -0.057107 0.061 Uiso 1 1 calc R U . . .
C12 C 0.76679(18) 0.0843(3) 0.16069(17) 0.0293(4) Uani 1 1 d . . . . .
C13 C 0.8274(3) -0.0865(3) 0.1757(2) 0.0449(6) Uani 1 1 d . . . . .
H13A H 0.882755 -0.099204 0.254607 0.067 Uiso 1 1 calc R U . . .
H13B H 0.868186 -0.090808 0.126728 0.067 Uiso 1 1 calc R U . . .
H13C H 0.771231 -0.182047 0.155802 0.067 Uiso 1 1 calc R U . . .
C21 C 0.89289(14) 0.7661(2) 0.63302(14) 0.0213(3) Uani 1 1 d . . . . .
C22 C 0.96018(16) 0.8582(2) 0.73344(15) 0.0245(4) Uani 1 1 d . . . . .
C23 C 1.01183(19) 1.0186(3) 0.73302(17) 0.0344(4) Uani 1 1 d . . . . .
H23 H 1.055924 1.078895 0.801236 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9964(2) 1.0865(3) 0.62966(18) 0.0374(5) Uani 1 1 d . . . . .
H24 H 1.030585 1.195783 0.626693 0.045 Uiso 1 1 calc R U . . .
C25 C 0.93141(18) 0.9976(3) 0.52878(16) 0.0323(4) Uani 1 1 d . . . . .
H25 H 0.923137 1.047093 0.458986 0.039 Uiso 1 1 calc R U . . .
C26 C 0.87954(17) 0.8403(3) 0.52910(15) 0.0260(4) Uani 1 1 d . . . . .
H26 H 0.835155 0.781988 0.460167 0.031 Uiso 1 1 calc R U . . .
C31 C 0.66351(14) 0.4643(3) 0.62175(13) 0.0262(3) Uani 1 1 d . . . . .
C32 C 0.62232(19) 0.3077(3) 0.64637(17) 0.0354(5) Uani 1 1 d . . . . .
C33 C 0.5265(2) 0.3178(5) 0.67204(18) 0.0494(7) Uani 1 1 d . . . . .
H33 H 0.497979 0.213114 0.690429 0.059 Uiso 1 1 calc R U . . .
C34 C 0.47229(18) 0.4723(6) 0.67168(19) 0.0580(8) Uani 1 1 d . . . . .
H34 H 0.407424 0.473789 0.689390 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5124(2) 0.6263(5) 0.6454(2) 0.0507(7) Uani 1 1 d . . . . .
H35 H 0.475000 0.734284 0.644364 0.061 Uiso 1 1 calc R U . . .
C36 C 0.60782(17) 0.6215(3) 0.62069(17) 0.0350(5) Uani 1 1 d . . . . .
H36A H 0.635641 0.727143 0.602723 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6783(3) 0.1344(3) 0.6495(2) 0.0476(6) Uani 1 1 d . . . . .
H37A H 0.682819 0.114042 0.577289 0.071 Uiso 1 1 calc R U . . .
H37B H 0.632794 0.041235 0.662859 0.071 Uiso 1 1 calc R U . . .
H37C H 0.756028 0.134496 0.710499 0.071 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
S O1 1.5042(14) . ?
S C2 1.7583(18) . ?
S C1 1.790(2) . ?
O2 C7 1.210(3) . ?
N1 C22 1.372(2) . ?
N1 C2 1.373(3) . ?
N2 N3 1.378(2) . ?
N2 C8 1.390(2) . ?
N2 C7 1.404(2) . ?
N3 C12 1.312(2) . ?
C2 C3 1.376(2) . ?
C3 C21 1.434(2) . ?
C3 C4 1.521(2) . ?
C4 C5 1.507(2) . ?
C4 C31 1.536(2) . ?
C5 C6 1.327(3) . ?
C6 C7 1.488(2) . ?
C8 C10 1.364(3) . ?
C8 C9 1.493(3) . ?
C10 C12 1.423(3) . ?
C10 C11 1.499(3) . ?
C12 C13 1.488(3) . ?
C21 C26 1.412(2) . ?
C21 C22 1.417(2) . ?
C22 C23 1.393(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.404(3) . ?
C25 C26 1.373(3) . ?
C31 C36 1.393(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.402(3) . ?
C32 C37 1.497(4) . ?
C33 C34 1.367(5) . ?
C34 C35 1.382(5) . ?
C35 C36 1.388(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
O1 S C2 107.62(8) . . ?
O1 S C1 104.60(10) . . ?
C2 S C1 98.58(10) . . ?
C22 N1 C2 107.69(15) . . ?
N3 N2 C8 111.55(15) . . ?
N3 N2 C7 119.63(15) . . ?
C8 N2 C7 128.65(17) . . ?
C12 N3 N2 104.73(15) . . ?
N1 C2 C3 111.26(15) . . ?
N1 C2 S 122.18(13) . . ?
C3 C2 S 126.56(14) . . ?
C2 C3 C21 105.70(15) . . ?
C2 C3 C4 123.71(15) . . ?
C21 C3 C4 130.38(15) . . ?
C5 C4 C3 112.58(15) . . ?
C5 C4 C31 107.10(13) . . ?
C3 C4 C31 109.94(14) . . ?
C6 C5 C4 124.79(16) . . ?
C5 C6 C7 118.79(17) . . ?
O2 C7 N2 120.46(16) . . ?
O2 C7 C6 124.35(18) . . ?
N2 C7 C6 115.18(17) . . ?
C10 C8 N2 105.86(17) . . ?
C10 C8 C9 129.99(18) . . ?
N2 C8 C9 124.02(17) . . ?
C8 C10 C12 105.74(16) . . ?
C8 C10 C11 128.91(19) . . ?
C12 C10 C11 125.35(19) . . ?
N3 C12 C10 112.10(17) . . ?
N3 C12 C13 120.52(19) . . ?
C10 C12 C13 127.37(18) . . ?
C26 C21 C22 118.14(17) . . ?
C26 C21 C3 135.04(17) . . ?
C22 C21 C3 106.81(15) . . ?
N1 C22 C23 128.89(18) . . ?
N1 C22 C21 108.53(16) . . ?
C23 C22 C21 122.58(17) . . ?
C24 C23 C22 117.39(19) . . ?
C23 C24 C25 121.38(19) . . ?
C26 C25 C24 121.23(18) . . ?
C25 C26 C21 119.26(18) . . ?
C36 C31 C32 119.95(17) . . ?
C36 C31 C4 118.02(18) . . ?
C32 C31 C4 122.03(19) . . ?
C31 C32 C33 117.3(2) . . ?
C31 C32 C37 122.7(2) . . ?
C33 C32 C37 119.9(2) . . ?
C34 C33 C32 122.6(3) . . ?
C33 C34 C35 119.7(2) . . ?
C34 C35 C36 119.2(3) . . ?
C35 C36 C31 121.1(2) . . ?

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
C8 N2 N3 C12 0.3(2) . . . . ?
C7 N2 N3 C12 -175.40(17) . . . . ?
C22 N1 C2 C3 0.2(2) . . . . ?
C22 N1 C2 S -179.78(14) . . . . ?
O1 S C2 N1 -43.02(18) . . . . ?
C1 S C2 N1 65.37(17) . . . . ?
O1 S C2 C3 137.03(16) . . . . ?
C1 S C2 C3 -114.58(17) . . . . ?
N1 C2 C3 C21 0.2(2) . . . . ?
S C2 C3 C21 -179.84(13) . . . . ?
N1 C2 C3 C4 -174.96(16) . . . . ?
S C2 C3 C4 5.0(3) . . . . ?
C2 C3 C4 C5 175.46(16) . . . . ?
C21 C3 C4 C5 1.6(2) . . . . ?
C2 C3 C4 C31 56.1(2) . . . . ?
C21 C3 C4 C31 -117.73(19) . . . . ?
C3 C4 C5 C6 120.26(19) . . . . ?
C31 C4 C5 C6 -118.8(2) . . . . ?
C4 C5 C6 C7 177.04(16) . . . . ?
N3 N2 C7 O2 175.04(18) . . . . ?
C8 N2 C7 O2 0.2(3) . . . . ?
N3 N2 C7 C6 -5.8(2) . . . . ?
C8 N2 C7 C6 179.31(18) . . . . ?
C5 C6 C7 O2 4.0(3) . . . . ?
C5 C6 C7 N2 -175.16(16) . . . . ?
N3 N2 C8 C10 -0.9(2) . . . . ?
C7 N2 C8 C10 174.32(18) . . . . ?
N3 N2 C8 C9 175.5(2) . . . . ?
C7 N2 C8 C9 -9.3(3) . . . . ?
N2 C8 C10 C12 1.1(2) . . . . ?
C9 C8 C10 C12 -175.0(2) . . . . ?
N2 C8 C10 C11 -178.5(2) . . . . ?
C9 C8 C10 C11 5.5(4) . . . . ?
N2 N3 C12 C10 0.4(2) . . . . ?
N2 N3 C12 C13 -178.53(19) . . . . ?
C8 C10 C12 N3 -1.0(2) . . . . ?
C11 C10 C12 N3 178.6(2) . . . . ?
C8 C10 C12 C13 177.9(2) . . . . ?
C11 C10 C12 C13 -2.6(3) . . . . ?
C2 C3 C21 C26 179.76(19) . . . . ?
C4 C3 C21 C26 -5.5(3) . . . . ?
C2 C3 C21 C22 -0.50(19) . . . . ?
C4 C3 C21 C22 174.22(16) . . . . ?
C2 N1 C22 C23 179.06(19) . . . . ?
C2 N1 C22 C21 -0.5(2) . . . . ?
C26 C21 C22 N1 -179.59(16) . . . . ?
C3 C21 C22 N1 0.6(2) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C3 C21 C22 C23 -178.97(17) . . . . ?
N1 C22 C23 C24 179.8(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
C3 C21 C26 C25 179.57(19) . . . . ?
C5 C4 C31 C36 -72.8(2) . . . . ?
C3 C4 C31 C36 49.9(2) . . . . ?
C5 C4 C31 C32 107.07(18) . . . . ?
C3 C4 C31 C32 -130.32(18) . . . . ?
C36 C31 C32 C33 -1.6(3) . . . . ?
C4 C31 C32 C33 178.62(16) . . . . ?
C36 C31 C32 C37 -179.68(19) . . . . ?
C4 C31 C32 C37 0.5(3) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C37 C32 C33 C34 179.4(2) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
C4 C31 C36 C35 -179.20(18) . . . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.036



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, Ether, Hexane'
