# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
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#######################################################################

data_mo_220411_yc_52_down_0m
_database_code_depnum_ccdc_archive 'CCDC 2165884'
loop_
_audit_author_name
_audit_author_address
down
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_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         'C37 H35 N3 Ni O4'
_chemical_formula_sum            'C37 H35 N3 Ni O4'
_chemical_formula_weight         644.39
_chemical_absolute_configuration ad
_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 0.0033 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      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                   10.3298(4)
_cell_length_b                   13.1904(4)
_cell_length_c                   22.5489(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3072.38(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9278.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46580
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6389
_reflns_number_total             6782
_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       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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         0.192
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.033
_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)+(0.0245P)²+0.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0580
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B),
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.42555(3) 0.67733(2) 0.35452(2) 0.02352(7) Uani 1 1 d . . . . .
O1 O 0.72765(18) 0.49704(14) 0.35417(9) 0.0451(5) Uani 1 1 d . . . . .
O2 O 0.30628(16) 0.76361(13) 0.38993(7) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.09948(15) 0.81127(14) 0.38568(7) 0.0344(4) Uani 1 1 d . . . . .
O4 O -0.10414(17) 0.48777(15) 0.45269(8) 0.0429(5) Uani 1 1 d . . . . .
H4 H -0.143653 0.489418 0.420143 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.54465(18) 0.70249(14) 0.41891(8) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.55017(18) 0.59186(14) 0.32149(8) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.30899(17) 0.66513(14) 0.29278(8) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.5860(2) 0.83582(17) 0.29820(10) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.500424 0.858002 0.306494 0.036 Uiso 1 1 calc R . . . .
C2 C 0.6291(2) 0.8329(2) 0.23999(11) 0.0356(6) Uani 1 1 d . . . . .
H2 H 0.572879 0.852679 0.208698 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7540(3) 0.8013(2) 0.22742(13) 0.0428(6) Uani 1 1 d . . . . .
H3 H 0.782960 0.796849 0.187508 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8357(3) 0.7764(2) 0.27331(14) 0.0455(7) Uani 1 1 d . . . . .
H4A H 0.922317 0.757008 0.264837 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7940(3) 0.7790(2) 0.33174(13) 0.0385(6) Uani 1 1 d . . . . .
H5 H 0.851933 0.762066 0.362919 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6665(2) 0.80665(17) 0.34464(11) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.6140(2) 0.80047(18) 0.40665(11) 0.0322(6) Uani 1 1 d . . . . .
H7A H 0.553476 0.857569 0.413198 0.039 Uiso 1 1 calc R . . . .
H7B H 0.686393 0.807874 0.435106 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4842(3) 0.7057(2) 0.47928(10) 0.0338(6) Uani 1 1 d . . . . .
H8A H 0.405296 0.748289 0.479391 0.041 Uiso 1 1 calc R . . . .
H8B H 0.545743 0.732088 0.509197 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4519(3) 0.5961(2) 0.49089(12) 0.0396(6) Uani 1 1 d . . . . .
H9A H 0.375204 0.574380 0.467812 0.048 Uiso 1 1 calc R . . . .
H9B H 0.435834 0.583750 0.533563 0.048 Uiso 1 1 calc R . . . .
C10 C 0.5747(3) 0.5420(2) 0.46975(12) 0.0438(6) Uani 1 1 d . . . . .
H10A H 0.553646 0.474388 0.453288 0.053 Uiso 1 1 calc R . . . .
H10B H 0.636712 0.533437 0.502865 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6320(2) 0.61171(19) 0.42118(11) 0.0310(5) Uani 1 1 d . . . . .
H11 H 0.720454 0.633999 0.433687 0.037 Uiso 1 1 calc R . . . .
C12 C 0.6413(2) 0.56109(18) 0.36104(12) 0.0312(5) Uani 1 1 d . . . . .
C13 C 0.5615(2) 0.57145(16) 0.26042(10) 0.0261(5) Uani 1 1 d . . . . .
C14 C 0.6749(2) 0.53002(19) 0.23534(12) 0.0332(5) Uani 1 1 d . . . . .
H14 H 0.743461 0.509851 0.260795 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6889(2) 0.5180(2) 0.17504(12) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.767166 0.490393 0.159856 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5915(2) 0.54515(18) 0.13616(11) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.602471 0.537518 0.094570 0.042 Uiso 1 1 calc R . . . .
C17 C 0.4786(2) 0.58341(18) 0.15904(10) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.410912 0.601354 0.132539 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4592(2) 0.59717(17) 0.22061(10) 0.0243(5) Uani 1 1 d . . . . .
C19 C 0.3327(2) 0.63625(16) 0.23891(9) 0.0231(4) Uani 1 1 d . . . . .
C20 C 0.2261(2) 0.64221(18) 0.19372(9) 0.0262(5) Uani 1 1 d . . . . .
C21 C 0.1614(2) 0.5541(2) 0.17736(11) 0.0325(5) Uani 1 1 d . . . . .
H21 H 0.189540 0.490365 0.192120 0.039 Uiso 1 1 calc R . . . .
C22 C 0.0556(3) 0.5593(2) 0.13941(11) 0.0430(6) Uani 1 1 d . . . . .
H22 H 0.010909 0.499226 0.128369 0.052 Uiso 1 1 calc R . . . .
C23 C 0.0156(3) 0.6524(3) 0.11778(12) 0.0491(8) Uani 1 1 d . . . . .
H23 H -0.057811 0.656184 0.092470 0.059 Uiso 1 1 calc R . . . .
C24 C 0.0810(3) 0.7391(2) 0.13262(11) 0.0459(7) Uani 1 1 d . . . . .
H24 H 0.053680 0.802380 0.116894 0.055 Uiso 1 1 calc R . . . .
C25 C 0.1872(3) 0.7352(2) 0.17054(10) 0.0335(5) Uani 1 1 d . . . . .
H25 H 0.232702 0.795386 0.180518 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1778(2) 0.69920(17) 0.31070(9) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.140579 0.741900 0.278258 0.029 Uiso 1 1 calc R . . . .
C27 C 0.1923(2) 0.76407(17) 0.36624(9) 0.0272(5) Uani 1 1 d . . . . .
C28 C 0.0858(2) 0.60928(17) 0.32251(10) 0.0281(5) Uani 1 1 d . . . . .
H28A H 0.008040 0.634560 0.343459 0.034 Uiso 1 1 calc R . . . .
H28B H 0.057324 0.580830 0.284042 0.034 Uiso 1 1 calc R . . . .
C29 C 0.1462(2) 0.52623(17) 0.35872(11) 0.0285(5) Uani 1 1 d . . . . .
H29 H 0.214457 0.489963 0.340080 0.034 Uiso 1 1 calc R . . . .
C30 C 0.1166(2) 0.49683(17) 0.41350(10) 0.0260(5) Uani 1 1 d . . . . .
C31 C 0.0104(3) 0.54730(19) 0.44861(11) 0.0337(5) Uani 1 1 d . . . . .
H31A H 0.042553 0.561548 0.489122 0.040 Uiso 1 1 calc R . . . .
H31B H -0.011097 0.612981 0.429786 0.040 Uiso 1 1 calc R . . . .
C32 C 0.1834(2) 0.40946(17) 0.44175(10) 0.0284(5) Uani 1 1 d . . . . .
C33 C 0.1312(3) 0.3598(2) 0.49069(12) 0.0418(6) Uani 1 1 d . . . . .
H33 H 0.054183 0.384993 0.508378 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1901(3) 0.2742(3) 0.51400(14) 0.0544(8) Uani 1 1 d . . . . .
H34 H 0.152853 0.241537 0.547451 0.065 Uiso 1 1 calc R . . . .
C35 C 0.2997(3) 0.2364(2) 0.48986(14) 0.0526(8) Uani 1 1 d . . . . .
H35 H 0.337556 0.176253 0.505285 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3561(3) 0.2859(2) 0.44261(14) 0.0512(8) Uani 1 1 d . . . . .
H36 H 0.433940 0.260545 0.425790 0.061 Uiso 1 1 calc R . . . .
C37 C 0.2999(3) 0.3721(2) 0.41975(12) 0.0411(6) Uani 1 1 d . . . . .
H37 H 0.341604 0.406830 0.388194 0.049 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 O2 1.8576(16) . ?
Ni1 N1 1.9319(18) . ?
Ni1 N2 1.8662(19) . ?
Ni1 N3 1.8476(18) . ?
O1 C12 1.238(3) . ?
O2 C27 1.293(3) . ?
O3 C27 1.224(3) . ?
O4 H4 0.8400 . ?
O4 C31 1.423(3) . ?
N1 C7 1.503(3) . ?
N1 C8 1.498(3) . ?
N1 C11 1.500(3) . ?
N2 C12 1.359(3) . ?
N2 C13 1.408(3) . ?
N3 C19 1.296(3) . ?
N3 C26 1.484(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C6 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C7 1.502(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.548(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.515(3) . ?
C13 C14 1.411(3) . ?
C13 C18 1.427(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.414(3) . ?
C18 C19 1.464(3) . ?
C19 C20 1.502(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(3) . ?
C26 C28 1.543(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.502(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.330(3) . ?
C30 C31 1.508(3) . ?
C30 C32 1.487(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.392(4) . ?
C32 C37 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.352(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(4) . ?
C37 H37 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
O2 Ni1 N1 89.66(7) . . ?
O2 Ni1 N2 177.62(8) . . ?
N2 Ni1 N1 87.96(8) . . ?
N3 Ni1 O2 86.85(7) . . ?
N3 Ni1 N1 175.07(8) . . ?
N3 Ni1 N2 95.52(8) . . ?
C27 O2 Ni1 115.43(14) . . ?
C31 O4 H4 109.5 . . ?
C7 N1 Ni1 108.24(14) . . ?
C8 N1 Ni1 114.98(15) . . ?
C8 N1 C7 109.96(18) . . ?
C8 N1 C11 104.03(17) . . ?
C11 N1 Ni1 105.76(14) . . ?
C11 N1 C7 113.93(18) . . ?
C12 N2 Ni1 113.35(16) . . ?
C12 N2 C13 121.8(2) . . ?
C13 N2 Ni1 124.28(15) . . ?
C19 N3 Ni1 127.46(16) . . ?
C19 N3 C26 121.12(18) . . ?
C26 N3 Ni1 111.33(13) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(2) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 120.0(2) . . ?
C5 C6 C7 121.3(2) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 N1 112.95(19) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 H8A 111.2 . . ?
N1 C8 H8B 111.2 . . ?
N1 C8 C9 102.89(19) . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C8 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C8 C9 C10 102.1(2) . . ?
H9A C9 H9B 109.2 . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
C9 C10 C11 105.1(2) . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
N1 C11 C10 105.6(2) . . ?
N1 C11 H11 108.9 . . ?
N1 C11 C12 111.06(18) . . ?
C10 C11 H11 108.9 . . ?
C12 C11 C10 113.3(2) . . ?
C12 C11 H11 108.9 . . ?
O1 C12 N2 128.4(2) . . ?
O1 C12 C11 117.3(2) . . ?
N2 C12 C11 114.3(2) . . ?
N2 C13 C14 122.4(2) . . ?
N2 C13 C18 120.5(2) . . ?
C14 C13 C18 117.0(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(2) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C19 124.5(2) . . ?
C17 C18 C13 118.8(2) . . ?
C17 C18 C19 116.6(2) . . ?
N3 C19 C18 122.4(2) . . ?
N3 C19 C20 118.8(2) . . ?
C18 C19 C20 118.78(19) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 C25 119.8(2) . . ?
C25 C20 C19 120.8(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
N3 C26 H26 108.8 . . ?
N3 C26 C27 107.71(17) . . ?
N3 C26 C28 112.12(18) . . ?
C27 C26 H26 108.8 . . ?
C27 C26 C28 110.49(18) . . ?
C28 C26 H26 108.8 . . ?
O2 C27 C26 115.22(19) . . ?
O3 C27 O2 124.6(2) . . ?
O3 C27 C26 120.2(2) . . ?
C26 C28 H28A 108.9 . . ?
C26 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C26 113.52(19) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29 115.8 . . ?
C30 C29 C28 128.4(2) . . ?
C30 C29 H29 115.8 . . ?
C29 C30 C31 121.8(2) . . ?
C29 C30 C32 121.1(2) . . ?
C32 C30 C31 117.1(2) . . ?
O4 C31 C30 113.3(2) . . ?
O4 C31 H31A 108.9 . . ?
O4 C31 H31B 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C30 121.6(2) . . ?
C33 C32 C37 116.8(2) . . ?
C37 C32 C30 121.6(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.6(3) . . ?
C36 C37 H37 119.2 . . ?

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
Ni1 O2 C27 O3 175.37(19) . . . . ?
Ni1 O2 C27 C26 -4.0(2) . . . . ?
Ni1 N1 C7 C6 -48.2(2) . . . . ?
Ni1 N1 C8 C9 72.2(2) . . . . ?
Ni1 N1 C11 C10 -97.02(19) . . . . ?
Ni1 N1 C11 C12 26.2(2) . . . . ?
Ni1 N2 C12 O1 172.0(2) . . . . ?
Ni1 N2 C12 C11 -6.8(3) . . . . ?
Ni1 N2 C13 C14 162.38(18) . . . . ?
Ni1 N2 C13 C18 -14.4(3) . . . . ?
Ni1 N3 C19 C18 7.0(3) . . . . ?
Ni1 N3 C19 C20 -173.56(15) . . . . ?
Ni1 N3 C26 C27 18.3(2) . . . . ?
Ni1 N3 C26 C28 -103.48(17) . . . . ?
O2 Ni1 N3 C19 159.4(2) . . . . ?
O2 Ni1 N3 C26 -17.24(15) . . . . ?
N1 Ni1 O2 C27 -171.06(16) . . . . ?
N1 Ni1 N2 C12 18.68(17) . . . . ?
N1 Ni1 N2 C13 -152.88(18) . . . . ?
N1 C8 C9 C10 43.8(2) . . . . ?
N1 C11 C12 O1 167.2(2) . . . . ?
N1 C11 C12 N2 -13.8(3) . . . . ?
N2 Ni1 N3 C19 -20.4(2) . . . . ?
N2 Ni1 N3 C26 162.99(14) . . . . ?
N2 C13 C14 C15 -174.6(2) . . . . ?
N2 C13 C18 C17 174.7(2) . . . . ?
N2 C13 C18 C19 -6.1(3) . . . . ?
N3 Ni1 O2 C27 12.42(17) . . . . ?
N3 Ni1 N2 C12 -164.81(16) . . . . ?
N3 Ni1 N2 C13 23.62(19) . . . . ?
N3 C19 C20 C21 -102.7(3) . . . . ?
N3 C19 C20 C25 73.9(3) . . . . ?
N3 C26 C27 O2 -9.4(3) . . . . ?
N3 C26 C27 O3 171.2(2) . . . . ?
N3 C26 C28 C29 44.8(2) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C1 C6 C7 N1 82.5(3) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
C2 C1 C6 C7 -173.9(2) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -3.1(4) . . . . ?
C4 C5 C6 C7 173.9(2) . . . . ?
C5 C6 C7 N1 -94.4(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C7 N1 C8 C9 -165.32(19) . . . . ?
C7 N1 C11 C10 144.2(2) . . . . ?
C7 N1 C11 C12 -92.6(2) . . . . ?
C8 N1 C7 C6 -174.59(19) . . . . ?
C8 N1 C11 C10 24.5(2) . . . . ?
C8 N1 C11 C12 147.7(2) . . . . ?
C8 C9 C10 C11 -28.2(3) . . . . ?
C9 C10 C11 N1 2.5(3) . . . . ?
C9 C10 C11 C12 -119.3(2) . . . . ?
C10 C11 C12 O1 -74.2(3) . . . . ?
C10 C11 C12 N2 104.8(2) . . . . ?
C11 N1 C7 C6 69.1(2) . . . . ?
C11 N1 C8 C9 -42.9(2) . . . . ?
C12 N2 C13 C14 -8.5(3) . . . . ?
C12 N2 C13 C18 174.7(2) . . . . ?
C13 N2 C12 O1 -16.2(4) . . . . ?
C13 N2 C12 C11 165.0(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C18 C19 N3 10.5(4) . . . . ?
C13 C18 C19 C20 -169.0(2) . . . . ?
C14 C13 C18 C17 -2.3(3) . . . . ?
C14 C13 C18 C19 176.9(2) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C16 C17 C18 C19 -178.5(2) . . . . ?
C17 C18 C19 N3 -170.3(2) . . . . ?
C17 C18 C19 C20 10.2(3) . . . . ?
C18 C13 C14 C15 2.2(4) . . . . ?
C18 C19 C20 C21 76.8(3) . . . . ?
C18 C19 C20 C25 -106.6(3) . . . . ?
C19 N3 C26 C27 -158.57(19) . . . . ?
C19 N3 C26 C28 79.7(2) . . . . ?
C19 C20 C21 C22 174.6(2) . . . . ?
C19 C20 C25 C24 -174.6(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C20 C25 C24 2.0(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C23 C24 C25 C20 -0.4(4) . . . . ?
C25 C20 C21 C22 -2.0(4) . . . . ?
C26 N3 C19 C18 -176.68(19) . . . . ?
C26 N3 C19 C20 2.7(3) . . . . ?
C26 C28 C29 C30 112.8(3) . . . . ?
C27 C26 C28 C29 -75.3(2) . . . . ?
C28 C26 C27 O2 113.4(2) . . . . ?
C28 C26 C27 O3 -66.0(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C28 C29 C30 C32 177.3(2) . . . . ?
C29 C30 C31 O4 105.2(3) . . . . ?
C29 C30 C32 C33 -161.5(2) . . . . ?
C29 C30 C32 C37 17.1(4) . . . . ?
C30 C32 C33 C34 175.5(3) . . . . ?
C30 C32 C37 C36 -174.3(2) . . . . ?
C31 C30 C32 C33 15.9(3) . . . . ?
C31 C30 C32 C37 -165.4(2) . . . . ?
C32 C30 C31 O4 -72.3(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C32 C37 C36 4.4(4) . . . . ?
C33 C34 C35 C36 2.3(5) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C35 C36 C37 C32 -2.4(5) . . . . ?
C37 C32 C33 C34 -3.2(4) . . . . ?

_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_220411_yc_52_up_0m
_database_code_depnum_ccdc_archive 'CCDC 2165885'
loop_
_audit_author_name
_audit_author_address
up
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_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         'C37 H35 N3 Ni O4'
_chemical_formula_sum            'C37 H35 N3 Ni O4'
_chemical_formula_weight         644.39
_chemical_absolute_configuration ad
_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 0.0033 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      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                   9.4827(4)
_cell_length_b                   9.7970(5)
_cell_length_c                   32.8524(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3052.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.9152.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.152
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5489
_reflns_number_total             6763
_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       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 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         0.216
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1936 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.023
_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)+(0.0209P)²+0.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0794
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B),
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.54920(5) 0.40374(5) 0.64919(2) 0.02425(12) Uani 1 1 d . . . . .
O1 O 0.1892(3) 0.5899(3) 0.63557(7) 0.0309(6) Uani 1 1 d . . . . .
O2 O 0.7179(3) 0.3222(3) 0.63339(8) 0.0321(7) Uani 1 1 d . . . . .
O3 O 0.9482(3) 0.3242(3) 0.64747(8) 0.0359(6) Uani 1 1 d . . . . .
O4 O 0.9886(3) 0.7135(3) 0.58367(10) 0.0454(9) Uani 1 1 d . . . . .
H4 H 1.059712 0.679345 0.595038 0.068 Uiso 1 1 calc GR . . . .
N1 N 0.4602(3) 0.3635(3) 0.59761(8) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.3765(3) 0.4737(3) 0.66528(9) 0.0248(8) Uani 1 1 d . . . . .
N3 N 0.6403(3) 0.4510(3) 0.69694(9) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.4955(4) 0.4838(4) 0.49774(12) 0.0336(10) Uani 1 1 d . . . . .
H1 H 0.523033 0.568478 0.509359 0.040 Uiso 1 1 calc R . . . .
C2 C 0.4437(5) 0.4804(5) 0.45826(12) 0.0395(11) Uani 1 1 d . . . . .
H2 H 0.437841 0.562136 0.442779 0.047 Uiso 1 1 calc R . . . .
C3 C 0.4008(4) 0.3586(5) 0.44159(13) 0.0372(11) Uani 1 1 d . . . . .
H3 H 0.361843 0.356404 0.414952 0.045 Uiso 1 1 calc R . . . .
C4 C 0.4144(4) 0.2397(5) 0.46369(12) 0.0347(11) Uani 1 1 d . . . . .
H4A H 0.384699 0.155415 0.452225 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4713(4) 0.2424(4) 0.50256(11) 0.0274(9) Uani 1 1 d . . . . .
H5 H 0.485313 0.159355 0.516938 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5078(4) 0.3648(4) 0.52053(11) 0.0251(9) Uani 1 1 d . . . . .
C7 C 0.5661(4) 0.3706(4) 0.56323(10) 0.0286(9) Uani 1 1 d . . . . .
H7A H 0.620214 0.456443 0.566114 0.034 Uiso 1 1 calc R . . . .
H7B H 0.633461 0.294170 0.566569 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3895(4) 0.2265(4) 0.60013(12) 0.0283(9) Uani 1 1 d . . . . .
H8A H 0.378293 0.198970 0.628945 0.034 Uiso 1 1 calc R . . . .
H8B H 0.447272 0.156753 0.586094 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2444(4) 0.2387(5) 0.57960(12) 0.0340(10) Uani 1 1 d . . . . .
H9A H 0.241073 0.182669 0.554539 0.041 Uiso 1 1 calc R . . . .
H9B H 0.169049 0.207322 0.598258 0.041 Uiso 1 1 calc R . . . .
C10 C 0.2250(4) 0.3897(5) 0.56937(12) 0.0316(10) Uani 1 1 d . . . . .
H10A H 0.131260 0.422221 0.578419 0.038 Uiso 1 1 calc R . . . .
H10B H 0.233743 0.405024 0.539692 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3427(4) 0.4641(4) 0.59239(11) 0.0255(9) Uani 1 1 d . . . . .
H11 H 0.376619 0.543028 0.575772 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2939(4) 0.5148(4) 0.63361(12) 0.0256(9) Uani 1 1 d . . . . .
C13 C 0.3347(4) 0.4902(4) 0.70593(11) 0.0248(9) Uani 1 1 d . . . . .
C14 C 0.1906(4) 0.4977(5) 0.71633(12) 0.0323(10) Uani 1 1 d . . . . .
H14 H 0.121713 0.492807 0.695390 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1478(5) 0.5119(5) 0.75576(12) 0.0401(12) Uani 1 1 d . . . . .
H15 H 0.049775 0.515209 0.761684 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2441(5) 0.5216(6) 0.78734(13) 0.0469(13) Uani 1 1 d . . . . .
H16 H 0.213361 0.535825 0.814537 0.056 Uiso 1 1 calc R . . . .
C17 C 0.3854(5) 0.5101(5) 0.77835(12) 0.0381(11) Uani 1 1 d . . . . .
H17 H 0.452064 0.513781 0.799912 0.046 Uiso 1 1 calc R . . . .
C18 C 0.4344(4) 0.4931(4) 0.73811(11) 0.0277(9) Uani 1 1 d . . . . .
C19 C 0.5870(4) 0.4806(4) 0.73208(11) 0.0240(9) Uani 1 1 d . . . . .
C20 C 0.6832(4) 0.4985(4) 0.76782(11) 0.0258(9) Uani 1 1 d . . . . .
C21 C 0.7319(4) 0.3834(5) 0.78792(11) 0.0327(10) Uani 1 1 d . . . . .
H21 H 0.701329 0.295451 0.779570 0.039 Uiso 1 1 calc R . . . .
C22 C 0.8255(4) 0.3964(6) 0.82032(12) 0.0389(10) Uani 1 1 d . . . . .
H22 H 0.858538 0.317607 0.834194 0.047 Uiso 1 1 calc R . . . .
C23 C 0.8697(4) 0.5238(5) 0.83210(12) 0.0356(11) Uani 1 1 d . . . . .
H23 H 0.934328 0.532783 0.854045 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8215(4) 0.6383(5) 0.81246(12) 0.0328(10) Uani 1 1 d . . . . .
H24 H 0.852676 0.725973 0.820897 0.039 Uiso 1 1 calc R . . . .
C25 C 0.7271(4) 0.6264(4) 0.78024(11) 0.0289(10) Uani 1 1 d . . . . .
H25 H 0.693083 0.705741 0.766842 0.035 Uiso 1 1 calc R . . . .
C26 C 0.7952(4) 0.4549(4) 0.68982(11) 0.0272(10) Uani 1 1 d . . . . .
H26 H 0.846003 0.423504 0.714798 0.033 Uiso 1 1 calc R . . . .
C27 C 0.8265(4) 0.3583(4) 0.65462(11) 0.0281(9) Uani 1 1 d . . . . .
C28 C 0.8426(4) 0.6018(5) 0.67872(11) 0.0289(9) Uani 1 1 d . . . . .
H28A H 0.853633 0.655056 0.704128 0.035 Uiso 1 1 calc R . . . .
H28B H 0.936029 0.597230 0.665348 0.035 Uiso 1 1 calc R . . . .
C29 C 0.7419(4) 0.6761(4) 0.65104(13) 0.0308(9) Uani 1 1 d . . . . .
H29 H 0.663802 0.719298 0.663784 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7497(4) 0.6879(4) 0.61104(12) 0.0300(10) Uani 1 1 d . . . . .
C31 C 0.8720(4) 0.6226(5) 0.58764(12) 0.0338(10) Uani 1 1 d . . . . .
H31A H 0.902969 0.539085 0.602076 0.041 Uiso 1 1 calc R . . . .
H31B H 0.838987 0.595438 0.560222 0.041 Uiso 1 1 calc R . . . .
C32 C 0.6383(4) 0.7601(4) 0.58700(12) 0.0307(10) Uani 1 1 d . . . . .
C33 C 0.6606(5) 0.7985(4) 0.54653(13) 0.0388(11) Uani 1 1 d . . . . .
H33 H 0.750236 0.783610 0.534414 0.047 Uiso 1 1 calc R . . . .
C34 C 0.5533(6) 0.8582(4) 0.52369(14) 0.0462(12) Uani 1 1 d . . . . .
H34 H 0.570746 0.882638 0.496167 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4236(5) 0.8822(5) 0.54012(14) 0.0442(12) Uani 1 1 d . . . . .
H35 H 0.350924 0.921909 0.524128 0.053 Uiso 1 1 calc R . . . .
C36 C 0.3991(5) 0.8481(5) 0.58035(15) 0.0462(12) Uani 1 1 d . . . . .
H36 H 0.309811 0.866052 0.592296 0.055 Uiso 1 1 calc R . . . .
C37 C 0.5047(4) 0.7878(5) 0.60324(14) 0.0393(11) Uani 1 1 d . . . . .
H37 H 0.485973 0.764443 0.630780 0.047 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 O2 1.862(3) . ?
Ni1 N1 1.933(3) . ?
Ni1 N2 1.852(3) . ?
Ni1 N3 1.850(3) . ?
O1 C12 1.238(4) . ?
O2 C27 1.293(4) . ?
O3 C27 1.225(4) . ?
O4 H4 0.8400 . ?
O4 C31 1.426(5) . ?
N1 C7 1.513(4) . ?
N1 C8 1.503(5) . ?
N1 C11 1.497(5) . ?
N2 C12 1.363(5) . ?
N2 C13 1.403(5) . ?
N3 C19 1.293(5) . ?
N3 C26 1.488(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(6) . ?
C1 C6 1.390(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4A 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C6 C7 1.509(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.538(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.515(5) . ?
C13 C14 1.410(5) . ?
C13 C18 1.419(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(5) . ?
C18 C19 1.466(5) . ?
C19 C20 1.497(5) . ?
C20 C21 1.385(6) . ?
C20 C25 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.523(5) . ?
C26 C28 1.551(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.506(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.321(5) . ?
C30 C31 1.531(5) . ?
C30 C32 1.497(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.398(6) . ?
C32 C37 1.401(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(6) . ?
C37 H37 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
O2 Ni1 N1 92.47(12) . . ?
N2 Ni1 O2 176.28(15) . . ?
N2 Ni1 N1 86.54(13) . . ?
N3 Ni1 O2 86.71(13) . . ?
N3 Ni1 N1 176.42(14) . . ?
N3 Ni1 N2 94.49(14) . . ?
C27 O2 Ni1 114.6(2) . . ?
C31 O4 H4 109.5 . . ?
C7 N1 Ni1 110.8(2) . . ?
C8 N1 Ni1 109.2(2) . . ?
C8 N1 C7 112.2(3) . . ?
C11 N1 Ni1 106.9(2) . . ?
C11 N1 C7 112.2(3) . . ?
C11 N1 C8 105.2(3) . . ?
C12 N2 Ni1 113.6(2) . . ?
C12 N2 C13 122.0(3) . . ?
C13 N2 Ni1 124.4(3) . . ?
C19 N3 Ni1 129.1(3) . . ?
C19 N3 C26 121.4(3) . . ?
C26 N3 Ni1 109.5(2) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(4) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 120.0(3) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C7 121.5(4) . . ?
N1 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C6 C7 N1 116.7(3) . . ?
C6 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N1 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
N1 C8 C9 107.8(3) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 C8 106.2(3) . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
C9 C10 C11 105.3(3) . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
N1 C11 C10 106.6(3) . . ?
N1 C11 H11 109.4 . . ?
N1 C11 C12 109.9(3) . . ?
C10 C11 H11 109.4 . . ?
C12 C11 C10 112.0(3) . . ?
C12 C11 H11 109.4 . . ?
O1 C12 N2 126.7(4) . . ?
O1 C12 C11 119.1(3) . . ?
N2 C12 C11 114.2(3) . . ?
N2 C13 C14 120.7(3) . . ?
N2 C13 C18 121.5(3) . . ?
C14 C13 C18 117.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(4) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.1(4) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C19 123.8(3) . . ?
C17 C18 C13 118.8(4) . . ?
C17 C18 C19 117.5(4) . . ?
N3 C19 C18 121.7(3) . . ?
N3 C19 C20 119.3(3) . . ?
C18 C19 C20 119.1(3) . . ?
C21 C20 C19 118.8(4) . . ?
C25 C20 C19 121.4(4) . . ?
C25 C20 C21 119.7(4) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.6(4) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N3 C26 H26 109.8 . . ?
N3 C26 C27 107.2(3) . . ?
N3 C26 C28 110.3(3) . . ?
C27 C26 H26 109.8 . . ?
C27 C26 C28 110.0(3) . . ?
C28 C26 H26 109.8 . . ?
O2 C27 C26 115.1(3) . . ?
O3 C27 O2 124.9(4) . . ?
O3 C27 C26 119.9(3) . . ?
C26 C28 H28A 108.8 . . ?
C26 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C26 114.0(3) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29 116.3 . . ?
C30 C29 C28 127.4(4) . . ?
C30 C29 H29 116.3 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 C32 121.8(4) . . ?
C32 C30 C31 117.9(3) . . ?
O4 C31 C30 111.8(4) . . ?
O4 C31 H31A 109.2 . . ?
O4 C31 H31B 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C30 121.5(4) . . ?
C33 C32 C37 116.5(4) . . ?
C37 C32 C30 121.9(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.0 . . ?
C36 C37 C32 122.0(4) . . ?
C36 C37 H37 119.0 . . ?

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
Ni1 O2 C27 O3 -174.6(3) . . . . ?
Ni1 O2 C27 C26 3.0(4) . . . . ?
Ni1 N1 C7 C6 -170.1(3) . . . . ?
Ni1 N1 C8 C9 137.1(3) . . . . ?
Ni1 N1 C11 C10 -146.4(2) . . . . ?
Ni1 N1 C11 C12 -24.8(4) . . . . ?
Ni1 N2 C12 O1 -163.7(3) . . . . ?
Ni1 N2 C12 C11 14.3(4) . . . . ?
Ni1 N2 C13 C14 -157.7(3) . . . . ?
Ni1 N2 C13 C18 19.1(6) . . . . ?
Ni1 N3 C19 C18 -5.9(6) . . . . ?
Ni1 N3 C19 C20 172.2(3) . . . . ?
Ni1 N3 C26 C27 -26.3(4) . . . . ?
Ni1 N3 C26 C28 93.4(3) . . . . ?
O2 Ni1 N3 C19 -157.8(4) . . . . ?
O2 Ni1 N3 C26 23.7(2) . . . . ?
N1 Ni1 O2 C27 160.8(3) . . . . ?
N1 Ni1 N2 C12 -24.1(3) . . . . ?
N1 Ni1 N2 C13 158.9(3) . . . . ?
N1 C8 C9 C10 -6.3(4) . . . . ?
N1 C11 C12 O1 -173.8(3) . . . . ?
N1 C11 C12 N2 8.0(5) . . . . ?
N2 Ni1 N3 C19 18.7(4) . . . . ?
N2 Ni1 N3 C26 -159.8(3) . . . . ?
N2 C13 C14 C15 179.1(4) . . . . ?
N2 C13 C18 C17 179.9(4) . . . . ?
N2 C13 C18 C19 0.5(6) . . . . ?
N3 Ni1 O2 C27 -15.7(3) . . . . ?
N3 Ni1 N2 C12 152.5(3) . . . . ?
N3 Ni1 N2 C13 -24.6(3) . . . . ?
N3 C19 C20 C21 -80.8(5) . . . . ?
N3 C19 C20 C25 97.3(5) . . . . ?
N3 C26 C27 O2 15.4(5) . . . . ?
N3 C26 C27 O3 -166.9(3) . . . . ?
N3 C26 C28 C29 -39.7(4) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C1 C6 C7 N1 102.0(4) . . . . ?
C2 C1 C6 C5 2.0(6) . . . . ?
C2 C1 C6 C7 179.3(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 3.6(6) . . . . ?
C4 C5 C6 C1 -4.5(6) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
C5 C6 C7 N1 -80.9(5) . . . . ?
C6 C1 C2 C3 1.4(7) . . . . ?
C7 N1 C8 C9 -99.6(4) . . . . ?
C7 N1 C11 C10 91.8(4) . . . . ?
C7 N1 C11 C12 -146.6(3) . . . . ?
C8 N1 C7 C6 67.6(4) . . . . ?
C8 N1 C11 C10 -30.4(4) . . . . ?
C8 N1 C11 C12 91.2(3) . . . . ?
C8 C9 C10 C11 -12.1(4) . . . . ?
C9 C10 C11 N1 26.5(4) . . . . ?
C9 C10 C11 C12 -93.8(4) . . . . ?
C10 C11 C12 O1 -55.5(5) . . . . ?
C10 C11 C12 N2 126.3(4) . . . . ?
C11 N1 C7 C6 -50.6(4) . . . . ?
C11 N1 C8 C9 22.7(4) . . . . ?
C12 N2 C13 C14 25.5(6) . . . . ?
C12 N2 C13 C18 -157.7(4) . . . . ?
C13 N2 C12 O1 13.4(6) . . . . ?
C13 N2 C12 C11 -168.6(3) . . . . ?
C13 C14 C15 C16 1.0(8) . . . . ?
C13 C18 C19 N3 -7.7(6) . . . . ?
C13 C18 C19 C20 174.2(4) . . . . ?
C14 C13 C18 C17 -3.1(6) . . . . ?
C14 C13 C18 C19 177.5(4) . . . . ?
C14 C15 C16 C17 -3.0(8) . . . . ?
C15 C16 C17 C18 1.9(8) . . . . ?
C16 C17 C18 C13 1.1(7) . . . . ?
C16 C17 C18 C19 -179.4(5) . . . . ?
C17 C18 C19 N3 172.9(4) . . . . ?
C17 C18 C19 C20 -5.2(6) . . . . ?
C18 C13 C14 C15 2.1(7) . . . . ?
C18 C19 C20 C21 97.4(5) . . . . ?
C18 C19 C20 C25 -84.5(5) . . . . ?
C19 N3 C26 C27 155.0(4) . . . . ?
C19 N3 C26 C28 -85.3(4) . . . . ?
C19 C20 C21 C22 177.6(4) . . . . ?
C19 C20 C25 C24 -177.1(4) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C20 C25 C24 0.9(6) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C20 -0.6(6) . . . . ?
C25 C20 C21 C22 -0.4(6) . . . . ?
C26 N3 C19 C18 172.5(4) . . . . ?
C26 N3 C19 C20 -9.3(6) . . . . ?
C26 C28 C29 C30 -96.7(5) . . . . ?
C27 C26 C28 C29 78.3(4) . . . . ?
C28 C26 C27 O2 -104.5(4) . . . . ?
C28 C26 C27 O3 73.2(4) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C28 C29 C30 C32 177.3(4) . . . . ?
C29 C30 C31 O4 -90.1(5) . . . . ?
C29 C30 C32 C33 165.9(4) . . . . ?
C29 C30 C32 C37 -16.7(6) . . . . ?
C30 C32 C33 C34 176.1(4) . . . . ?
C30 C32 C37 C36 -176.6(4) . . . . ?
C31 C30 C32 C33 -16.4(6) . . . . ?
C31 C30 C32 C37 161.0(4) . . . . ?
C32 C30 C31 O4 92.1(4) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C32 C37 C36 0.9(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 -1.3(7) . . . . ?
C35 C36 C37 C32 0.4(7) . . . . ?
C37 C32 C33 C34 -1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
