# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_NIMOC_OH_0m
_database_code_depnum_ccdc_archive 'CCDC 2340919'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-03-17 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N4 Ni O2, 0.0773(H2 O)'
_chemical_formula_sum            'C36 H44.15 N4 Ni O2.08'
_chemical_formula_weight         624.85

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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.6985(10)
_cell_length_b                   14.5755(16)
_cell_length_c                   20.098(2)
_cell_angle_alpha                109.334(7)
_cell_angle_beta                 97.626(8)
_cell_angle_gamma                91.299(7)
_cell_volume                     2377.1(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.3559
_cell_measurement_theta_max      77.3575

_exptl_crystal_description       flake
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             998.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.180
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_T_max  0.7544
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            30684
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         81.161
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9596
_reflns_number_gt                5258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One of the two independent molecules is disordered around an inversion 
center. The Ni metal atom is slightly offset from the center, resulting 
in 1:1 disorder for all atoms. The disordered moiety was restrained to 
have a similar geometry as the other not disordered molecule. For one of 
the ethyl groups, additional disorder was refined. The minor moiety was
again restrained to have a similar geometry as the equivalent segment of 
the other not disordered molecule. The pyrrole sections and adjacent  
atoms of the twice disordered segment were restrained to be close to 
planar. Uij components of ADPs for disordered atoms closer to each other 
than 2.0 Angstrom were restrained to be similar. Subject to these 
conditions the occupancy ratio for the twice disordered part refined to 
0.313(8) to 0.187(8). 

A partially occupied water molecule is located in H-bonding distance to 
O1 of the not disordered molecule. It is in conflict with some of the 
disordered segments and its occupancy was freely refined. It's ADP
was constrained to be the same as that of O1 of the not disordered 
molecule (to avoid an unreasonably small ADP paired with an underestimated 
occupancy). Water H atom positions were initially refined and O-H and 
H...H distances were restrained to 0.84(2) and 1.36(2) Angstrom, 
respectively, while a damping factor was applied. One of the H atom 
positions was further restrained based on hydrogen bonding 
considerations (to O1_1). In the final refinement cycles the H atom positions 
were set to ride on their carrier oxygen atom and the damping factor was 
removed. Subject to these conditions the occupancy rate refined to 
0.116(7). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9596
_refine_ls_number_parameters     891
_refine_ls_number_restraints     743
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2363
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_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
Ni1_1 Ni 0.19197(7) 0.77879(4) 0.52094(3) 0.0395(2) Uani 1 1 d D . . . .
O1_1 O 0.3160(5) 0.7552(2) 0.78291(18) 0.0766(11) Uani 1 1 d D . . . .
O2_1 O 0.2820(5) 0.5931(2) 0.6762(2) 0.0791(11) Uani 1 1 d D . . . .
H2_1 H 0.282880 0.630559 0.718307 0.119 Uiso 1 1 calc R U . . .
N1_1 N 0.2539(4) 0.8115(2) 0.62314(17) 0.0408(7) Uani 1 1 d D . . . .
N3_1 N 0.1142(4) 0.7483(2) 0.41997(16) 0.0397(7) Uani 1 1 d D . . . .
N4_1 N 0.2119(4) 0.9159(2) 0.53134(16) 0.0382(7) Uani 1 1 d D . . . .
C1_1 C 0.2845(5) 0.9020(3) 0.6732(2) 0.0437(9) Uani 1 1 d D . . . .
C2_1 C 0.3005(5) 0.9013(3) 0.7484(2) 0.0520(11) Uani 1 1 d D . . . .
C3_1 C 0.2962(5) 0.7946(3) 0.7363(2) 0.0530(11) Uani 1 1 d D . . . .
C4_1 C 0.2655(5) 0.7461(3) 0.6609(2) 0.0459(10) Uani 1 1 d D . . . .
C5_1 C 0.2591(5) 0.6449(3) 0.6310(2) 0.0507(10) Uani 1 1 d D . . . .
N2_1 N 0.1892(4) 0.6388(2) 0.50922(18) 0.0416(8) Uani 1 1 d D . . . .
C6_1 C 0.2284(5) 0.5937(3) 0.5587(2) 0.0449(10) Uani 1 1 d D . . . .
C7_1 C 0.2255(5) 0.4892(3) 0.5260(3) 0.0497(11) Uani 1 1 d D . . . .
C8_1 C 0.1778(5) 0.4706(3) 0.4558(3) 0.0495(10) Uani 1 1 d D . . . .
C9_1 C 0.1542(5) 0.5618(3) 0.4455(2) 0.0452(10) Uani 1 1 d D . . . .
C10_1 C 0.0983(5) 0.5715(3) 0.3814(2) 0.0514(11) Uani 1 1 d D . . . .
H10_1 H 0.071185 0.512999 0.342046 0.062 Uiso 1 1 calc R U . . .
C11_1 C 0.0776(5) 0.6568(3) 0.3685(2) 0.0459(10) Uani 1 1 d D . . . .
C12_1 C 0.0173(5) 0.6649(3) 0.3010(2) 0.0512(11) Uani 1 1 d D . . . .
C13_1 C 0.0175(5) 0.7606(3) 0.3095(2) 0.0466(10) Uani 1 1 d D . . . .
C14_1 C 0.0795(4) 0.8106(3) 0.3831(2) 0.0412(9) Uani 1 1 d D . . . .
C15_1 C 0.1115(5) 0.9110(3) 0.4114(2) 0.0436(9) Uani 1 1 d D . . . .
H15_1 H 0.084689 0.948360 0.381275 0.052 Uiso 1 1 calc R U . . .
C16_1 C 0.1788(4) 0.9587(3) 0.4794(2) 0.0383(8) Uani 1 1 d D . . . .
C17_1 C 0.2233(4) 1.0622(3) 0.5070(2) 0.0408(9) Uani 1 1 d D . . . .
C18_1 C 0.2820(4) 1.0832(3) 0.5762(2) 0.0415(9) Uani 1 1 d D . . . .
C19_1 C 0.2700(4) 0.9934(3) 0.5916(2) 0.0386(9) Uani 1 1 d D . . . .
C20_1 C 0.2994(5) 0.9864(3) 0.6584(2) 0.0450(9) Uani 1 1 d D . . . .
H20_1 H 0.332616 1.044616 0.697228 0.054 Uiso 1 1 calc R U . . .
C21_1 C 0.4415(6) 0.9589(4) 0.7990(3) 0.0644(13) Uani 1 1 d D . . . .
H21A_1 H 0.434794 1.028714 0.804712 0.077 Uiso 1 1 calc R U . . .
H21B_1 H 0.440031 0.952093 0.846299 0.077 Uiso 1 1 calc R U . . .
C22_1 C 0.5934(7) 0.9262(5) 0.7737(3) 0.0901(19) Uani 1 1 d D . . . .
H22A_1 H 0.600243 0.856859 0.767152 0.135 Uiso 1 1 calc R U . . .
H22B_1 H 0.680058 0.964137 0.809182 0.135 Uiso 1 1 calc R U . . .
H22C_1 H 0.598523 0.936523 0.728198 0.135 Uiso 1 1 calc R U . . .
C23_1 C 0.1549(6) 0.9429(4) 0.7828(3) 0.0665(14) Uani 1 1 d D . . . .
H23A_1 H 0.163867 0.936708 0.830774 0.080 Uiso 1 1 calc R U . . .
H23B_1 H 0.155592 1.013215 0.789204 0.080 Uiso 1 1 calc R U . . .
C24_1 C 0.0014(7) 0.8940(5) 0.7407(3) 0.096(2) Uani 1 1 d D . . . .
H24A_1 H -0.083345 0.925317 0.765428 0.144 Uiso 1 1 calc R U . . .
H24B_1 H -0.003059 0.824897 0.736194 0.144 Uiso 1 1 calc R U . . .
H24C_1 H -0.009340 0.899929 0.693211 0.144 Uiso 1 1 calc R U . . .
C25_1 C 0.2730(5) 0.4156(3) 0.5609(3) 0.0605(12) Uani 1 1 d D . . . .
H25A_1 H 0.217591 0.351659 0.532641 0.073 Uiso 1 1 calc R U . . .
H25B_1 H 0.241819 0.435816 0.609040 0.073 Uiso 1 1 calc R U . . .
C26_1 C 0.4473(6) 0.4047(4) 0.5675(3) 0.0740(15) Uani 1 1 d D . . . .
H26A_1 H 0.473499 0.357496 0.591693 0.111 Uiso 1 1 calc R U . . .
H26B_1 H 0.502778 0.467887 0.595161 0.111 Uiso 1 1 calc R U . . .
H26C_1 H 0.478011 0.381583 0.519829 0.111 Uiso 1 1 calc R U . . .
C27_1 C 0.1556(5) 0.3729(3) 0.3964(3) 0.0569(12) Uani 1 1 d D . . . .
H27A_1 H 0.060529 0.371859 0.363020 0.068 Uiso 1 1 calc R U . . .
H27B_1 H 0.139607 0.321064 0.417033 0.068 Uiso 1 1 calc R U . . .
C28_1 C 0.2919(6) 0.3504(3) 0.3550(3) 0.0642(13) Uani 1 1 d D . . . .
H28A_1 H 0.387663 0.355057 0.388062 0.096 Uiso 1 1 calc R U . . .
H28B_1 H 0.301500 0.397231 0.330078 0.096 Uiso 1 1 calc R U . . .
H28C_1 H 0.274445 0.284228 0.320196 0.096 Uiso 1 1 calc R U . . .
C29_1 C -0.0264(6) 0.5790(3) 0.2331(3) 0.0668(14) Uani 1 1 d D . . . .
H29A_1 H -0.100341 0.598822 0.199314 0.080 Uiso 1 1 calc R U . . .
H29B_1 H -0.079385 0.525980 0.243970 0.080 Uiso 1 1 calc R U . . .
C30_1 C 0.1147(8) 0.5409(5) 0.1979(3) 0.099(2) Uani 1 1 d D . . . .
H30A_1 H 0.191294 0.525165 0.232226 0.149 Uiso 1 1 calc R U . . .
H30B_1 H 0.161089 0.590805 0.182441 0.149 Uiso 1 1 calc R U . . .
H30C_1 H 0.082566 0.482034 0.156551 0.149 Uiso 1 1 calc R U . . .
C31_1 C -0.0284(5) 0.8069(3) 0.2545(2) 0.0541(11) Uani 1 1 d D . . . .
H31A_1 H -0.074136 0.869057 0.277488 0.065 Uiso 1 1 calc R U . . .
H31B_1 H -0.110334 0.763741 0.217860 0.065 Uiso 1 1 calc R U . . .
C32_1 C 0.1015(6) 0.8272(4) 0.2184(3) 0.0745(15) Uani 1 1 d D . . . .
H32A_1 H 0.180125 0.873496 0.253704 0.112 Uiso 1 1 calc R U . . .
H32B_1 H 0.060778 0.854966 0.181977 0.112 Uiso 1 1 calc R U . . .
H32C_1 H 0.148630 0.766272 0.195900 0.112 Uiso 1 1 calc R U . . .
C33_1 C 0.2099(5) 1.1284(3) 0.4641(2) 0.0473(10) Uani 1 1 d D . . . .
H33A_1 H 0.201287 1.195711 0.496085 0.057 Uiso 1 1 calc R U . . .
H33B_1 H 0.113448 1.108644 0.429056 0.057 Uiso 1 1 calc R U . . .
C34_1 C 0.3463(6) 1.1273(4) 0.4251(3) 0.0691(14) Uani 1 1 d D . . . .
H34A_1 H 0.441528 1.149988 0.459624 0.104 Uiso 1 1 calc R U . . .
H34B_1 H 0.330373 1.170350 0.396665 0.104 Uiso 1 1 calc R U . . .
H34C_1 H 0.355910 1.060699 0.393549 0.104 Uiso 1 1 calc R U . . .
C35_1 C 0.3514(5) 1.1791(3) 0.6291(2) 0.0460(10) Uani 1 1 d D . . . .
H35A_1 H 0.318762 1.187336 0.675972 0.055 Uiso 1 1 calc R U . . .
H35B_1 H 0.311553 1.232695 0.613220 0.055 Uiso 1 1 calc R U . . .
C36_1 C 0.5288(5) 1.1854(3) 0.6371(3) 0.0576(12) Uani 1 1 d D . . . .
H36A_1 H 0.569132 1.137236 0.658068 0.086 Uiso 1 1 calc R U . . .
H36B_1 H 0.569838 1.250911 0.668305 0.086 Uiso 1 1 calc R U . . .
H36C_1 H 0.561389 1.172121 0.590183 0.086 Uiso 1 1 calc R U . . .
O3_2 O 0.480(4) 0.796(2) 0.9310(15) 0.0766(11) Uani 0.116(7) 1 d . . P A -1
H3A_2 H 0.503422 0.855721 0.953846 0.115 Uiso 0.116(7) 1 d R U P A -1
H3B_2 H 0.438221 0.791750 0.889203 0.115 Uiso 0.116(7) 1 d R U P A -1
Ni1_2 Ni 0.0212(2) 0.52769(9) 1.00001(8) 0.0482(4) Uani 0.5 1 d D U P B -1
O1_2 O -0.0853(11) 0.8999(5) 1.0398(4) 0.083(2) Uani 0.5 1 d D U P B -1
O2_2 O -0.2504(11) 0.8071(6) 1.0977(4) 0.088(2) Uani 0.5 1 d D U P B -1
H2_2 H -0.231463 0.849305 1.079253 0.132 Uiso 0.5 1 calc R U P B -1
N1_2 N 0.0204(10) 0.6558(5) 0.9907(4) 0.0485(17) Uani 0.5 1 d D U P B -1
N3_2 N 0.0271(9) 0.3990(5) 1.0107(4) 0.0539(17) Uani 0.5 1 d D U P B -1
N4_2 N 0.2037(10) 0.5033(6) 0.9526(4) 0.049(2) Uani 0.5 1 d D U P B -1
C1_2 C 0.1012(11) 0.6892(7) 0.9499(5) 0.0518(19) Uani 0.5 1 d D U P B -1
C2_2 C 0.0644(12) 0.7914(8) 0.9537(5) 0.061(2) Uani 0.5 1 d D U P B -1
C3_2 C -0.0306(12) 0.8192(6) 1.0122(5) 0.061(2) Uani 0.5 1 d D U P B -1
C4_2 C -0.0632(11) 0.7321(6) 1.0268(5) 0.0561(19) Uani 0.5 1 d D U P B -1
C5_2 C -0.1819(11) 0.7230(7) 1.0647(4) 0.062(2) Uani 0.5 1 d D U P B -1
N2_2 N -0.1652(18) 0.5495(12) 1.0448(8) 0.055(2) Uani 0.313(8) 1 d D U P B -2
C6_2 C -0.2434(17) 0.6334(10) 1.0662(6) 0.059(2) Uani 0.313(8) 1 d D U P B -2
C7_2 C -0.3903(19) 0.6109(11) 1.0864(9) 0.057(3) Uani 0.313(8) 1 d D U P B -2
C8_2 C -0.3996(17) 0.5160(11) 1.0796(9) 0.057(3) Uani 0.313(8) 1 d D U P B -2
C9_2 C -0.259(2) 0.4792(12) 1.0547(16) 0.056(3) Uani 0.313(8) 1 d D U P B -2
C10_2 C -0.2279(18) 0.3844(12) 1.0450(12) 0.064(3) Uani 0.313(8) 1 d D U P B -2
H10_2 H -0.306490 0.341044 1.048986 0.077 Uiso 0.313(8) 1 calc R U P B -2
C11_2 C -0.0884(13) 0.3508(8) 1.0300(7) 0.066(2) Uani 0.5 1 d D U P B -1
C12_2 C -0.0387(15) 0.2597(9) 1.0326(8) 0.090(3) Uani 0.5 1 d D U P B -1
C13_2 C 0.1061(15) 0.2508(8) 1.0151(8) 0.089(3) Uani 0.5 1 d D U P B -1
C14_2 C 0.1463(12) 0.3402(7) 1.0021(5) 0.066(2) Uani 0.5 1 d D U P B -1
C15_2 C 0.2785(12) 0.3558(7) 0.9753(5) 0.064(2) Uani 0.5 1 d D U P B -1
H15_2 H 0.358632 0.312567 0.975270 0.076 Uiso 0.5 1 calc R U P B -1
C16_2 C 0.3018(11) 0.4286(6) 0.9491(4) 0.0532(19) Uani 0.5 1 d D U P B -1
C17_2 C 0.4231(11) 0.4337(7) 0.9081(5) 0.050(2) Uani 0.5 1 d D U P B -1
C18_2 C 0.3982(11) 0.5112(6) 0.8863(5) 0.0515(19) Uani 0.5 1 d D U P B -1
C19_2 C 0.2639(10) 0.5547(6) 0.9148(5) 0.0497(18) Uani 0.5 1 d D U P B -1
C20_2 C 0.2096(10) 0.6415(6) 0.9117(5) 0.0488(18) Uani 0.5 1 d D U P B -1
H20_2 H 0.250920 0.669627 0.880852 0.059 Uiso 0.5 1 calc R U P B -1
C21_2 C -0.0236(12) 0.7975(7) 0.8847(5) 0.063(2) Uani 0.5 1 d D U P B -1
H21A_2 H 0.042984 0.776509 0.846771 0.076 Uiso 0.5 1 calc R U P B -1
H21B_2 H -0.045285 0.866164 0.891637 0.076 Uiso 0.5 1 calc R U P B -1
C22_2 C -0.1772(13) 0.7343(8) 0.8602(6) 0.084(3) Uani 0.5 1 d D U P B -1
H22A_2 H -0.238855 0.749616 0.899431 0.126 Uiso 0.5 1 calc R U P B -1
H22B_2 H -0.155654 0.665318 0.845950 0.126 Uiso 0.5 1 calc R U P B -1
H22C_2 H -0.235394 0.747558 0.819537 0.126 Uiso 0.5 1 calc R U P B -1
C23_2 C 0.2135(14) 0.8623(9) 0.9719(6) 0.069(3) Uani 0.5 1 d D U P B -1
H23A_2 H 0.273290 0.842601 0.931419 0.083 Uiso 0.5 1 calc R U P B -1
H23B_2 H 0.181864 0.929094 0.977964 0.083 Uiso 0.5 1 calc R U P B -1
C24_2 C 0.3183(18) 0.8635(10) 1.0395(8) 0.092(4) Uani 0.5 1 d D U P B -1
H24A_2 H 0.256983 0.876093 1.078776 0.139 Uiso 0.5 1 calc R U P B -1
H24B_2 H 0.402196 0.914959 1.051855 0.139 Uiso 0.5 1 calc R U P B -1
H24C_2 H 0.362940 0.800278 1.031347 0.139 Uiso 0.5 1 calc R U P B -1
C25_2 C -0.516(2) 0.6798(14) 1.1087(10) 0.062(3) Uani 0.313(8) 1 d D U P B -2
H25A_2 H -0.617614 0.641647 1.097554 0.074 Uiso 0.313(8) 1 calc R U P B -2
H25B_2 H -0.522221 0.724691 1.080910 0.074 Uiso 0.313(8) 1 calc R U P B -2
C26_2 C -0.486(4) 0.739(2) 1.1882(11) 0.078(7) Uani 0.313(8) 1 d D U P B -2
H26A_2 H -0.477012 0.695139 1.215974 0.118 Uiso 0.313(8) 1 calc R U P B -2
H26B_2 H -0.573004 0.780286 1.200775 0.118 Uiso 0.313(8) 1 calc R U P B -2
H26C_2 H -0.389633 0.780739 1.198923 0.118 Uiso 0.313(8) 1 calc R U P B -2
C27_2 C -0.5181(19) 0.4571(14) 1.0992(9) 0.063(3) Uani 0.313(8) 1 d D U P B -2
H27A_2 H -0.529164 0.389846 1.064611 0.076 Uiso 0.313(8) 1 calc R U P B -2
H27B_2 H -0.619898 0.485509 1.095568 0.076 Uiso 0.313(8) 1 calc R U P B -2
C28_2 C -0.475(4) 0.453(3) 1.1752(12) 0.060(6) Uani 0.313(8) 1 d D U P B -2
H28A_2 H -0.480777 0.518278 1.210131 0.090 Uiso 0.313(8) 1 calc R U P B -2
H28B_2 H -0.368424 0.433224 1.180989 0.090 Uiso 0.313(8) 1 calc R U P B -2
H28C_2 H -0.547001 0.406685 1.182808 0.090 Uiso 0.313(8) 1 calc R U P B -2
C29_2 C -0.134(2) 0.1852(11) 1.0492(10) 0.114(4) Uani 0.5 1 d D U P B -1
H29A_2 H -0.201626 0.218942 1.084549 0.137 Uiso 0.5 1 calc R U P B -1
H29B_2 H -0.064402 0.146623 1.070707 0.137 Uiso 0.5 1 calc R U P B -1
C30_2 C -0.236(3) 0.1164(14) 0.9821(14) 0.166(8) Uani 0.5 1 d D U P B -1
H30A_2 H -0.245158 0.145787 0.944572 0.249 Uiso 0.5 1 calc R U P B -1
H30B_2 H -0.339805 0.105282 0.993316 0.249 Uiso 0.5 1 calc R U P B -1
H30C_2 H -0.188530 0.054052 0.965701 0.249 Uiso 0.5 1 calc R U P B -1
C31_2 C 0.2042(19) 0.1658(10) 1.0067(9) 0.112(4) Uani 0.5 1 d D U P B -1
H31A_2 H 0.137531 0.106015 0.998568 0.135 Uiso 0.5 1 calc R U P B -1
H31B_2 H 0.258870 0.155579 0.964867 0.135 Uiso 0.5 1 calc R U P B -1
C32_2 C 0.317(2) 0.1844(14) 1.0705(10) 0.157(7) Uani 0.5 1 d D U P B -1
H32A_2 H 0.263541 0.180245 1.109554 0.235 Uiso 0.5 1 calc R U P B -1
H32B_2 H 0.368283 0.249771 1.083659 0.235 Uiso 0.5 1 calc R U P B -1
H32C_2 H 0.394501 0.135868 1.061485 0.235 Uiso 0.5 1 calc R U P B -1
C33_2 C 0.5491(12) 0.3651(7) 0.8945(6) 0.057(3) Uani 0.5 1 d D U P B -1
H33A_2 H 0.591422 0.354676 0.939482 0.069 Uiso 0.5 1 calc R U P B -1
H33B_2 H 0.634552 0.394349 0.878410 0.069 Uiso 0.5 1 calc R U P B -1
C34_2 C 0.490(2) 0.2663(12) 0.8377(8) 0.065(4) Uani 0.5 1 d D U P B -1
H34A_2 H 0.436647 0.276933 0.794976 0.097 Uiso 0.5 1 calc R U P B -1
H34B_2 H 0.416743 0.232501 0.856513 0.097 Uiso 0.5 1 calc R U P B -1
H34C_2 H 0.577710 0.226423 0.825387 0.097 Uiso 0.5 1 calc R U P B -1
C35_2 C 0.493(2) 0.5439(13) 0.8399(7) 0.057(3) Uani 0.5 1 d D U P B -1
H35A_2 H 0.604483 0.548568 0.859604 0.068 Uiso 0.5 1 calc R U P B -1
H35B_2 H 0.464903 0.609677 0.840772 0.068 Uiso 0.5 1 calc R U P B -1
C36_2 C 0.4675(15) 0.4745(9) 0.7628(6) 0.074(3) Uani 0.5 1 d D U P B -1
H36A_2 H 0.497127 0.409513 0.761578 0.111 Uiso 0.5 1 calc R U P B -1
H36B_2 H 0.531388 0.498720 0.734710 0.111 Uiso 0.5 1 calc R U P B -1
H36C_2 H 0.357543 0.470622 0.742746 0.111 Uiso 0.5 1 calc R U P B -1
N2B_2 N -0.167(3) 0.5527(19) 1.0467(11) 0.055(3) Uani 0.187(8) 1 d D U P B -3
C6B_2 C -0.234(2) 0.6388(14) 1.0723(8) 0.057(3) Uani 0.187(8) 1 d D U P B -3
C7B_2 C -0.363(3) 0.6346(15) 1.1098(13) 0.057(3) Uani 0.187(8) 1 d D U P B -3
C8B_2 C -0.384(3) 0.5375(15) 1.0988(15) 0.058(3) Uani 0.187(8) 1 d D U P B -3
C9B_2 C -0.263(4) 0.4875(18) 1.062(2) 0.058(3) Uani 0.187(8) 1 d D U P B -3
C10B_2 C -0.217(3) 0.3951(19) 1.056(2) 0.063(3) Uani 0.187(8) 1 d D U P B -3
H10B_2 H -0.284559 0.356415 1.071167 0.075 Uiso 0.187(8) 1 calc R U P B -3
C25B_2 C -0.451(4) 0.718(2) 1.1515(14) 0.061(4) Uani 0.187(8) 1 d D U P B -3
H25C_2 H -0.504643 0.695573 1.184612 0.073 Uiso 0.187(8) 1 calc R U P B -3
H25D_2 H -0.375404 0.772392 1.180620 0.073 Uiso 0.187(8) 1 calc R U P B -3
C26B_2 C -0.570(3) 0.755(2) 1.1066(13) 0.064(6) Uani 0.187(8) 1 d D U P B -3
H26D_2 H -0.626244 0.805101 1.137760 0.096 Uiso 0.187(8) 1 calc R U P B -3
H26E_2 H -0.644174 0.700791 1.076131 0.096 Uiso 0.187(8) 1 calc R U P B -3
H26F_2 H -0.517746 0.782621 1.076663 0.096 Uiso 0.187(8) 1 calc R U P B -3
C27B_2 C -0.506(3) 0.488(2) 1.1242(14) 0.060(4) Uani 0.187(8) 1 d D U P B -3
H27C_2 H -0.543529 0.424898 1.086878 0.073 Uiso 0.187(8) 1 calc R U P B -3
H27D_2 H -0.595985 0.529041 1.131888 0.073 Uiso 0.187(8) 1 calc R U P B -3
C28B_2 C -0.444(5) 0.470(3) 1.1939(17) 0.066(7) Uani 0.187(8) 1 d D U P B -3
H28D_2 H -0.392299 0.409255 1.182803 0.098 Uiso 0.187(8) 1 calc R U P B -3
H28E_2 H -0.531150 0.465914 1.219420 0.098 Uiso 0.187(8) 1 calc R U P B -3
H28F_2 H -0.370122 0.524428 1.223763 0.098 Uiso 0.187(8) 1 calc R U P B -3


_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_1 N4_1 1.941(3) . ?
Ni1_1 N1_1 1.945(3) . ?
Ni1_1 N3_1 1.949(3) . ?
Ni1_1 N2_1 1.974(3) . ?
O1_1 C3_1 1.247(5) . ?
O2_1 C5_1 1.360(5) . ?
O2_1 H2_1 0.8400 . ?
N1_1 C1_1 1.363(5) . ?
N1_1 C4_1 1.399(5) . ?
N3_1 C14_1 1.365(5) . ?
N3_1 C11_1 1.389(5) . ?
N4_1 C19_1 1.380(5) . ?
N4_1 C16_1 1.386(5) . ?
C1_1 C20_1 1.367(5) . ?
C1_1 C2_1 1.502(6) . ?
C2_1 C3_1 1.491(6) . ?
C2_1 C21_1 1.516(6) . ?
C2_1 C23_1 1.562(7) . ?
C3_1 C4_1 1.430(6) . ?
C4_1 C5_1 1.392(5) . ?
C5_1 C6_1 1.381(6) . ?
N2_1 C6_1 1.375(5) . ?
N2_1 C9_1 1.387(5) . ?
C6_1 C7_1 1.444(5) . ?
C7_1 C8_1 1.350(6) . ?
C7_1 C25_1 1.502(6) . ?
C8_1 C9_1 1.427(6) . ?
C8_1 C27_1 1.513(6) . ?
C9_1 C10_1 1.368(6) . ?
C10_1 C11_1 1.363(6) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.431(6) . ?
C12_1 C13_1 1.348(6) . ?
C12_1 C29_1 1.512(6) . ?
C13_1 C14_1 1.438(5) . ?
C13_1 C31_1 1.491(6) . ?
C14_1 C15_1 1.390(5) . ?
C15_1 C16_1 1.354(5) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.448(5) . ?
C17_1 C18_1 1.346(5) . ?
C17_1 C33_1 1.489(5) . ?
C18_1 C19_1 1.445(5) . ?
C18_1 C35_1 1.502(5) . ?
C19_1 C20_1 1.370(5) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.509(7) . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 C24_1 1.505(8) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 C26_1 1.521(7) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 C28_1 1.517(6) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 C30_1 1.521(8) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 C32_1 1.495(7) . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C34_1 1.504(6) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C36_1 1.528(6) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
O3_2 H3A_2 0.8438 . ?
O3_2 H3B_2 0.8520 . ?
Ni1_2 N1_2 1.937(8) . ?
Ni1_2 N4_2 1.938(8) . ?
Ni1_2 N3_2 1.958(7) . ?
O1_2 C3_2 1.257(9) . ?
O2_2 C5_2 1.377(10) . ?
O2_2 H2_2 0.8400 . ?
N1_2 C1_2 1.344(11) . ?
N1_2 C4_2 1.391(10) . ?
N3_2 C14_2 1.353(10) . ?
N3_2 C11_2 1.380(12) . ?
N4_2 C19_2 1.371(11) . ?
N4_2 C16_2 1.387(10) . ?
C1_2 C20_2 1.353(11) . ?
C1_2 C2_2 1.511(12) . ?
C2_2 C3_2 1.479(12) . ?
C2_2 C21_2 1.523(12) . ?
C2_2 C23_2 1.564(13) . ?
C3_2 C4_2 1.425(11) . ?
C4_2 C5_2 1.391(11) . ?
N2_2 C9_2 1.376(14) . ?
N2_2 C6_2 1.382(13) . ?
C6_2 C7_2 1.453(14) . ?
C7_2 C8_2 1.344(14) . ?
C7_2 C25_2 1.513(15) . ?
C8_2 C9_2 1.432(15) . ?
C8_2 C27_2 1.498(14) . ?
C9_2 C10_2 1.368(14) . ?
C10_2 C11_2 1.353(15) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C10B_2 1.383(17) . ?
C11_2 C12_2 1.420(13) . ?
C12_2 C13_2 1.349(14) . ?
C12_2 C29_2 1.503(14) . ?
C13_2 C14_2 1.457(12) . ?
C13_2 C31_2 1.496(13) . ?
C14_2 C15_2 1.376(12) . ?
C15_2 C16_2 1.355(11) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.437(12) . ?
C17_2 C18_2 1.351(11) . ?
C17_2 C33_2 1.492(11) . ?
C18_2 C19_2 1.437(11) . ?
C18_2 C35_2 1.502(15) . ?
C19_2 C20_2 1.378(10) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.531(13) . ?
C21_2 H21A_2 0.9900 . ?
C21_2 H21B_2 0.9900 . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 C24_2 1.527(14) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 C26_2 1.528(16) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 C28_2 1.544(16) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 C30_2 1.535(17) . ?
C29_2 H29A_2 0.9900 . ?
C29_2 H29B_2 0.9900 . ?
C30_2 H30A_2 0.9800 . ?
C30_2 H30B_2 0.9800 . ?
C30_2 H30C_2 0.9800 . ?
C31_2 C32_2 1.450(16) . ?
C31_2 H31A_2 0.9900 . ?
C31_2 H31B_2 0.9900 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 C34_2 1.538(15) . ?
C33_2 H33A_2 0.9900 . ?
C33_2 H33B_2 0.9900 . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 C36_2 1.528(15) . ?
C35_2 H35A_2 0.9900 . ?
C35_2 H35B_2 0.9900 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
N2B_2 C6B_2 1.365(15) . ?
N2B_2 C9B_2 1.388(16) . ?
C6B_2 C7B_2 1.442(16) . ?
C7B_2 C8B_2 1.363(16) . ?
C7B_2 C25B_2 1.515(17) . ?
C8B_2 C9B_2 1.438(16) . ?
C8B_2 C27B_2 1.503(16) . ?
C9B_2 C10B_2 1.380(16) . ?
C10B_2 H10B_2 0.9500 . ?
C25B_2 C26B_2 1.511(18) . ?
C25B_2 H25C_2 0.9900 . ?
C25B_2 H25D_2 0.9900 . ?
C26B_2 H26D_2 0.9800 . ?
C26B_2 H26E_2 0.9800 . ?
C26B_2 H26F_2 0.9800 . ?
C27B_2 C28B_2 1.538(18) . ?
C27B_2 H27C_2 0.9900 . ?
C27B_2 H27D_2 0.9900 . ?
C28B_2 H28D_2 0.9800 . ?
C28B_2 H28E_2 0.9800 . ?
C28B_2 H28F_2 0.9800 . ?

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
N4_1 Ni1_1 N1_1 90.08(13) . . ?
N4_1 Ni1_1 N3_1 89.36(13) . . ?
N1_1 Ni1_1 N3_1 175.70(14) . . ?
N4_1 Ni1_1 N2_1 175.47(13) . . ?
N1_1 Ni1_1 N2_1 89.94(13) . . ?
N3_1 Ni1_1 N2_1 90.95(13) . . ?
C5_1 O2_1 H2_1 109.5 . . ?
C1_1 N1_1 C4_1 105.8(3) . . ?
C1_1 N1_1 Ni1_1 127.7(3) . . ?
C4_1 N1_1 Ni1_1 126.4(3) . . ?
C14_1 N3_1 C11_1 103.4(3) . . ?
C14_1 N3_1 Ni1_1 128.9(2) . . ?
C11_1 N3_1 Ni1_1 127.7(3) . . ?
C19_1 N4_1 C16_1 103.6(3) . . ?
C19_1 N4_1 Ni1_1 128.0(3) . . ?
C16_1 N4_1 Ni1_1 128.3(2) . . ?
N1_1 C1_1 C20_1 124.7(4) . . ?
N1_1 C1_1 C2_1 113.4(3) . . ?
C20_1 C1_1 C2_1 122.0(4) . . ?
C3_1 C2_1 C1_1 101.3(3) . . ?
C3_1 C2_1 C21_1 114.0(4) . . ?
C1_1 C2_1 C21_1 116.4(4) . . ?
C3_1 C2_1 C23_1 108.5(4) . . ?
C1_1 C2_1 C23_1 110.0(4) . . ?
C21_1 C2_1 C23_1 106.5(4) . . ?
O1_1 C3_1 C4_1 126.5(4) . . ?
O1_1 C3_1 C2_1 126.8(4) . . ?
C4_1 C3_1 C2_1 106.7(3) . . ?
C5_1 C4_1 N1_1 125.9(4) . . ?
C5_1 C4_1 C3_1 121.7(4) . . ?
N1_1 C4_1 C3_1 112.3(3) . . ?
O2_1 C5_1 C6_1 117.9(4) . . ?
O2_1 C5_1 C4_1 117.6(4) . . ?
C6_1 C5_1 C4_1 124.5(4) . . ?
C6_1 N2_1 C9_1 103.6(3) . . ?
C6_1 N2_1 Ni1_1 130.1(3) . . ?
C9_1 N2_1 Ni1_1 126.2(3) . . ?
N2_1 C6_1 C5_1 122.2(3) . . ?
N2_1 C6_1 C7_1 111.9(4) . . ?
C5_1 C6_1 C7_1 125.8(4) . . ?
C8_1 C7_1 C6_1 105.7(4) . . ?
C8_1 C7_1 C25_1 126.3(4) . . ?
C6_1 C7_1 C25_1 128.0(4) . . ?
C7_1 C8_1 C9_1 107.6(4) . . ?
C7_1 C8_1 C27_1 128.2(4) . . ?
C9_1 C8_1 C27_1 124.3(4) . . ?
C10_1 C9_1 N2_1 124.5(4) . . ?
C10_1 C9_1 C8_1 124.2(4) . . ?
N2_1 C9_1 C8_1 111.2(4) . . ?
C11_1 C10_1 C9_1 126.4(4) . . ?
C11_1 C10_1 H10_1 116.8 . . ?
C9_1 C10_1 H10_1 116.8 . . ?
C10_1 C11_1 N3_1 123.9(4) . . ?
C10_1 C11_1 C12_1 125.2(4) . . ?
N3_1 C11_1 C12_1 110.9(4) . . ?
C13_1 C12_1 C11_1 107.6(4) . . ?
C13_1 C12_1 C29_1 128.0(4) . . ?
C11_1 C12_1 C29_1 124.3(4) . . ?
C12_1 C13_1 C14_1 105.4(4) . . ?
C12_1 C13_1 C31_1 128.4(4) . . ?
C14_1 C13_1 C31_1 126.2(4) . . ?
N3_1 C14_1 C15_1 124.2(3) . . ?
N3_1 C14_1 C13_1 112.7(3) . . ?
C15_1 C14_1 C13_1 122.9(4) . . ?
C16_1 C15_1 C14_1 123.7(4) . . ?
C16_1 C15_1 H15_1 118.1 . . ?
C14_1 C15_1 H15_1 118.1 . . ?
C15_1 C16_1 N4_1 125.0(3) . . ?
C15_1 C16_1 C17_1 123.6(4) . . ?
N4_1 C16_1 C17_1 111.5(3) . . ?
C18_1 C17_1 C16_1 106.4(3) . . ?
C18_1 C17_1 C33_1 128.7(4) . . ?
C16_1 C17_1 C33_1 124.9(4) . . ?
C17_1 C18_1 C19_1 106.8(3) . . ?
C17_1 C18_1 C35_1 128.5(4) . . ?
C19_1 C18_1 C35_1 124.7(4) . . ?
C20_1 C19_1 N4_1 123.4(3) . . ?
C20_1 C19_1 C18_1 124.8(3) . . ?
N4_1 C19_1 C18_1 111.6(3) . . ?
C1_1 C20_1 C19_1 124.8(4) . . ?
C1_1 C20_1 H20_1 117.6 . . ?
C19_1 C20_1 H20_1 117.6 . . ?
C22_1 C21_1 C2_1 113.1(4) . . ?
C22_1 C21_1 H21A_1 109.0 . . ?
C2_1 C21_1 H21A_1 109.0 . . ?
C22_1 C21_1 H21B_1 109.0 . . ?
C2_1 C21_1 H21B_1 109.0 . . ?
H21A_1 C21_1 H21B_1 107.8 . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C24_1 C23_1 C2_1 114.8(4) . . ?
C24_1 C23_1 H23A_1 108.6 . . ?
C2_1 C23_1 H23A_1 108.6 . . ?
C24_1 C23_1 H23B_1 108.6 . . ?
C2_1 C23_1 H23B_1 108.6 . . ?
H23A_1 C23_1 H23B_1 107.6 . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C7_1 C25_1 C26_1 112.2(4) . . ?
C7_1 C25_1 H25A_1 109.2 . . ?
C26_1 C25_1 H25A_1 109.2 . . ?
C7_1 C25_1 H25B_1 109.2 . . ?
C26_1 C25_1 H25B_1 109.2 . . ?
H25A_1 C25_1 H25B_1 107.9 . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C8_1 C27_1 C28_1 113.4(4) . . ?
C8_1 C27_1 H27A_1 108.9 . . ?
C28_1 C27_1 H27A_1 108.9 . . ?
C8_1 C27_1 H27B_1 108.9 . . ?
C28_1 C27_1 H27B_1 108.9 . . ?
H27A_1 C27_1 H27B_1 107.7 . . ?
C27_1 C28_1 H28A_1 109.5 . . ?
C27_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C27_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C12_1 C29_1 C30_1 112.1(4) . . ?
C12_1 C29_1 H29A_1 109.2 . . ?
C30_1 C29_1 H29A_1 109.2 . . ?
C12_1 C29_1 H29B_1 109.2 . . ?
C30_1 C29_1 H29B_1 109.2 . . ?
H29A_1 C29_1 H29B_1 107.9 . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C13_1 C31_1 C32_1 114.7(4) . . ?
C13_1 C31_1 H31A_1 108.6 . . ?
C32_1 C31_1 H31A_1 108.6 . . ?
C13_1 C31_1 H31B_1 108.6 . . ?
C32_1 C31_1 H31B_1 108.6 . . ?
H31A_1 C31_1 H31B_1 107.6 . . ?
C31_1 C32_1 H32A_1 109.5 . . ?
C31_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C31_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C17_1 C33_1 C34_1 112.7(4) . . ?
C17_1 C33_1 H33A_1 109.1 . . ?
C34_1 C33_1 H33A_1 109.1 . . ?
C17_1 C33_1 H33B_1 109.1 . . ?
C34_1 C33_1 H33B_1 109.1 . . ?
H33A_1 C33_1 H33B_1 107.8 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C18_1 C35_1 C36_1 111.6(3) . . ?
C18_1 C35_1 H35A_1 109.3 . . ?
C36_1 C35_1 H35A_1 109.3 . . ?
C18_1 C35_1 H35B_1 109.3 . . ?
C36_1 C35_1 H35B_1 109.3 . . ?
H35A_1 C35_1 H35B_1 108.0 . . ?
C35_1 C36_1 H36A_1 109.5 . . ?
C35_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C35_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
H3A_2 O3_2 H3B_2 107.0 . . ?
N1_2 Ni1_2 N4_2 89.4(4) . . ?
N1_2 Ni1_2 N3_2 178.6(4) . . ?
N4_2 Ni1_2 N3_2 89.9(3) . . ?
C5_2 O2_2 H2_2 109.5 . . ?
C1_2 N1_2 C4_2 106.7(7) . . ?
C1_2 N1_2 Ni1_2 127.4(7) . . ?
C4_2 N1_2 Ni1_2 125.9(6) . . ?
C14_2 N3_2 C11_2 106.0(8) . . ?
C14_2 N3_2 Ni1_2 127.0(7) . . ?
C11_2 N3_2 Ni1_2 126.9(6) . . ?
C19_2 N4_2 C16_2 104.6(7) . . ?
C19_2 N4_2 Ni1_2 128.1(6) . . ?
C16_2 N4_2 Ni1_2 127.3(7) . . ?
N1_2 C1_2 C20_2 125.8(9) . . ?
N1_2 C1_2 C2_2 112.2(8) . . ?
C20_2 C1_2 C2_2 121.9(8) . . ?
C3_2 C2_2 C1_2 101.8(8) . . ?
C3_2 C2_2 C21_2 111.8(8) . . ?
C1_2 C2_2 C21_2 113.8(8) . . ?
C3_2 C2_2 C23_2 111.0(9) . . ?
C1_2 C2_2 C23_2 112.7(8) . . ?
C21_2 C2_2 C23_2 106.0(9) . . ?
O1_2 C3_2 C4_2 125.6(9) . . ?
O1_2 C3_2 C2_2 128.2(9) . . ?
C4_2 C3_2 C2_2 105.8(7) . . ?
C5_2 C4_2 N1_2 124.8(8) . . ?
C5_2 C4_2 C3_2 122.2(8) . . ?
N1_2 C4_2 C3_2 112.4(7) . . ?
O2_2 C5_2 C4_2 116.5(9) . . ?
C9_2 N2_2 C6_2 104.5(11) . . ?
N2_2 C6_2 C7_2 109.4(11) . . ?
C8_2 C7_2 C6_2 108.3(11) . . ?
C8_2 C7_2 C25_2 124.7(14) . . ?
C6_2 C7_2 C25_2 127.0(14) . . ?
C7_2 C8_2 C9_2 105.4(11) . . ?
C7_2 C8_2 C27_2 130.6(13) . . ?
C9_2 C8_2 C27_2 123.7(13) . . ?
C10_2 C9_2 N2_2 127.0(14) . . ?
C10_2 C9_2 C8_2 120.5(13) . . ?
N2_2 C9_2 C8_2 112.4(11) . . ?
C9_2 C10_2 H10_2 119.1 . . ?
N3_2 C11_2 C12_2 109.8(9) . . ?
C13_2 C12_2 C11_2 108.2(10) . . ?
C13_2 C12_2 C29_2 126.4(13) . . ?
C11_2 C12_2 C29_2 125.4(13) . . ?
C12_2 C13_2 C14_2 105.5(9) . . ?
C12_2 C13_2 C31_2 128.3(12) . . ?
C14_2 C13_2 C31_2 126.1(11) . . ?
N3_2 C14_2 C15_2 125.0(8) . . ?
N3_2 C14_2 C13_2 110.5(9) . . ?
C15_2 C14_2 C13_2 123.9(9) . . ?
C16_2 C15_2 C14_2 124.3(9) . . ?
C16_2 C15_2 H15_2 117.8 . . ?
C14_2 C15_2 H15_2 117.8 . . ?
C15_2 C16_2 N4_2 124.4(9) . . ?
C15_2 C16_2 C17_2 124.4(8) . . ?
N4_2 C16_2 C17_2 110.9(8) . . ?
C18_2 C17_2 C16_2 106.3(8) . . ?
C18_2 C17_2 C33_2 129.0(9) . . ?
C16_2 C17_2 C33_2 124.7(9) . . ?
C17_2 C18_2 C19_2 107.3(8) . . ?
C17_2 C18_2 C35_2 125.8(10) . . ?
C19_2 C18_2 C35_2 126.8(10) . . ?
N4_2 C19_2 C20_2 123.1(8) . . ?
N4_2 C19_2 C18_2 110.8(7) . . ?
C20_2 C19_2 C18_2 125.8(8) . . ?
C1_2 C20_2 C19_2 124.1(9) . . ?
C1_2 C20_2 H20_2 118.0 . . ?
C19_2 C20_2 H20_2 118.0 . . ?
C2_2 C21_2 C22_2 112.9(8) . . ?
C2_2 C21_2 H21A_2 109.0 . . ?
C22_2 C21_2 H21A_2 109.0 . . ?
C2_2 C21_2 H21B_2 109.0 . . ?
C22_2 C21_2 H21B_2 109.0 . . ?
H21A_2 C21_2 H21B_2 107.8 . . ?
C21_2 C22_2 H22A_2 109.5 . . ?
C21_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C21_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C24_2 C23_2 C2_2 112.9(11) . . ?
C24_2 C23_2 H23A_2 109.0 . . ?
C2_2 C23_2 H23A_2 109.0 . . ?
C24_2 C23_2 H23B_2 109.0 . . ?
C2_2 C23_2 H23B_2 109.0 . . ?
H23A_2 C23_2 H23B_2 107.8 . . ?
C23_2 C24_2 H24A_2 109.5 . . ?
C23_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C23_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C7_2 C25_2 C26_2 112.3(17) . . ?
C7_2 C25_2 H25A_2 109.2 . . ?
C26_2 C25_2 H25A_2 109.2 . . ?
C7_2 C25_2 H25B_2 109.2 . . ?
C26_2 C25_2 H25B_2 109.2 . . ?
H25A_2 C25_2 H25B_2 107.9 . . ?
C25_2 C26_2 H26A_2 109.5 . . ?
C25_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C25_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C8_2 C27_2 C28_2 112.7(15) . . ?
C8_2 C27_2 H27A_2 109.1 . . ?
C28_2 C27_2 H27A_2 109.1 . . ?
C8_2 C27_2 H27B_2 109.1 . . ?
C28_2 C27_2 H27B_2 109.1 . . ?
H27A_2 C27_2 H27B_2 107.8 . . ?
C27_2 C28_2 H28A_2 109.5 . . ?
C27_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C27_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C12_2 C29_2 C30_2 111.7(14) . . ?
C12_2 C29_2 H29A_2 109.3 . . ?
C30_2 C29_2 H29A_2 109.3 . . ?
C12_2 C29_2 H29B_2 109.3 . . ?
C30_2 C29_2 H29B_2 109.3 . . ?
H29A_2 C29_2 H29B_2 107.9 . . ?
C29_2 C30_2 H30A_2 109.5 . . ?
C29_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C29_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C32_2 C31_2 C13_2 109.4(14) . . ?
C32_2 C31_2 H31A_2 109.8 . . ?
C13_2 C31_2 H31A_2 109.8 . . ?
C32_2 C31_2 H31B_2 109.8 . . ?
C13_2 C31_2 H31B_2 109.8 . . ?
H31A_2 C31_2 H31B_2 108.2 . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C17_2 C33_2 C34_2 111.7(10) . . ?
C17_2 C33_2 H33A_2 109.3 . . ?
C34_2 C33_2 H33A_2 109.3 . . ?
C17_2 C33_2 H33B_2 109.3 . . ?
C34_2 C33_2 H33B_2 109.3 . . ?
H33A_2 C33_2 H33B_2 107.9 . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C18_2 C35_2 C36_2 112.4(12) . . ?
C18_2 C35_2 H35A_2 109.1 . . ?
C36_2 C35_2 H35A_2 109.1 . . ?
C18_2 C35_2 H35B_2 109.1 . . ?
C36_2 C35_2 H35B_2 109.1 . . ?
H35A_2 C35_2 H35B_2 107.8 . . ?
C35_2 C36_2 H36A_2 109.5 . . ?
C35_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
C35_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
C6B_2 N2B_2 C9B_2 103.0(14) . . ?
N2B_2 C6B_2 C7B_2 114.8(14) . . ?
C8B_2 C7B_2 C6B_2 102.6(12) . . ?
C8B_2 C7B_2 C25B_2 129(2) . . ?
C6B_2 C7B_2 C25B_2 129(2) . . ?
C7B_2 C8B_2 C9B_2 109.2(13) . . ?
C7B_2 C8B_2 C27B_2 127.1(17) . . ?
C9B_2 C8B_2 C27B_2 123.6(17) . . ?
C10B_2 C9B_2 N2B_2 120.1(18) . . ?
C10B_2 C9B_2 C8B_2 128.4(18) . . ?
N2B_2 C9B_2 C8B_2 110.1(14) . . ?
C9B_2 C10B_2 H10B_2 115.3 . . ?
C26B_2 C25B_2 C7B_2 115(2) . . ?
C26B_2 C25B_2 H25C_2 108.5 . . ?
C7B_2 C25B_2 H25C_2 108.5 . . ?
C26B_2 C25B_2 H25D_2 108.5 . . ?
C7B_2 C25B_2 H25D_2 108.5 . . ?
H25C_2 C25B_2 H25D_2 107.5 . . ?
C25B_2 C26B_2 H26D_2 109.5 . . ?
C25B_2 C26B_2 H26E_2 109.5 . . ?
H26D_2 C26B_2 H26E_2 109.5 . . ?
C25B_2 C26B_2 H26F_2 109.5 . . ?
H26D_2 C26B_2 H26F_2 109.5 . . ?
H26E_2 C26B_2 H26F_2 109.5 . . ?
C8B_2 C27B_2 C28B_2 112(2) . . ?
C8B_2 C27B_2 H27C_2 109.2 . . ?
C28B_2 C27B_2 H27C_2 109.2 . . ?
C8B_2 C27B_2 H27D_2 109.2 . . ?
C28B_2 C27B_2 H27D_2 109.2 . . ?
H27C_2 C27B_2 H27D_2 107.9 . . ?
C27B_2 C28B_2 H28D_2 109.5 . . ?
C27B_2 C28B_2 H28E_2 109.5 . . ?
H28D_2 C28B_2 H28E_2 109.5 . . ?
C27B_2 C28B_2 H28F_2 109.5 . . ?
H28D_2 C28B_2 H28F_2 109.5 . . ?
H28E_2 C28B_2 H28F_2 109.5 . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.075



####################################################################### 
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data_NC_45_A_0m
_database_code_depnum_ccdc_archive 'CCDC 2340920'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-03-17 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46 N4 O3'
_chemical_formula_weight         582.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9024(9)
_cell_length_b                   14.8290(14)
_cell_length_c                   17.1682(17)
_cell_angle_alpha                77.175(4)
_cell_angle_beta                 74.867(4)
_cell_angle_gamma                87.062(4)
_cell_volume                     2372.8(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      3.6323
_cell_measurement_theta_max      79.2131

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_T_max  0.7543
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            74970
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         79.972
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10228
_reflns_number_gt                8454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2015, 2019), 
SHELXLE Rev1183 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
1.5 molecules constitute the asymmetric content of the cell, with 
one molecule in a general position, and another one located atop an 
inversion center. The two molecules are related by a pseudo-translation. 
Slight modulation of atom positions, by up to 0.5 Angstrom, breaks 
the symmetry required for the smaller cell. 

Both molecules exhibit disorder of a single hydroxyl group over the 
two possible positions with a hydrogen atom. For the molecule with 
inversion symmetry the disorder is exactly 1:1. For the other molecule
the disorder refined to 0.496(2) to 0.504(2).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²+0.3594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10228
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_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
O1A O 0.79084(10) 0.53147(7) 0.37464(6) 0.0338(2) Uani 1 1 d . . . . .
O2A O 0.54324(10) 0.15399(7) -0.04911(6) 0.0352(2) Uani 1 1 d . . . . .
O3A O 0.39739(18) 0.29693(13) -0.02300(11) 0.0281(5) Uani 0.496(2) 1 d . . P A
1
H3AO H 0.431910 0.251610 -0.043112 0.042 Uiso 0.496(2) 1 calc R U P A 1
O4A O 0.93135(18) 0.38364(13) 0.35278(11) 0.0292(5) Uani 0.504(2) 1 d . . P A 2
H4AO H 0.896513 0.428487 0.373532 0.044 Uiso 0.504(2) 1 calc R U P A 2
N1A N 0.66857(10) 0.43588(7) 0.23505(6) 0.0216(2) Uani 1 1 d . . . . .
N2A N 0.49490(10) 0.40912(7) 0.12284(6) 0.0213(2) Uani 1 1 d . . . . .
H2A H 0.564435 0.378334 0.139288 0.026 Uiso 1 1 calc R U . . .
N3A N 0.65863(10) 0.24362(7) 0.09589(6) 0.0218(2) Uani 1 1 d . . . . .
N4A N 0.83135(10) 0.26996(7) 0.20857(6) 0.0217(2) Uani 1 1 d . . . . .
H4A H 0.761668 0.300586 0.192160 0.026 Uiso 1 1 calc R U . . .
C1A C 0.75761(12) 0.43511(8) 0.28445(7) 0.0220(2) Uani 1 1 d . . . . .
C2A C 0.73042(12) 0.51343(8) 0.32593(7) 0.0245(2) Uani 1 1 d . . . . .
C3A C 0.61086(12) 0.56754(8) 0.29764(7) 0.0243(2) Uani 1 1 d . . . . .
C4A C 0.58394(12) 0.50958(8) 0.24049(7) 0.0215(2) Uani 1 1 d . . . . .
C5A C 0.47758(12) 0.53244(8) 0.20036(7) 0.0235(2) Uani 1 1 d . . . . .
H5A H 0.426230 0.586409 0.210375 0.028 Uiso 1 1 calc R U . . .
C6A C 0.43622(12) 0.48702(8) 0.14757(7) 0.0215(2) Uani 1 1 d . . . . .
C7A C 0.32548(12) 0.51425(8) 0.10779(7) 0.0228(2) Uani 1 1 d . . . . .
C8A C 0.32166(12) 0.45293(8) 0.05865(7) 0.0225(2) Uani 1 1 d . . . . .
C9A C 0.42935(11) 0.38603(8) 0.06858(7) 0.0214(2) Uani 1 1 d . . . . .
C10A C 0.46677(12) 0.31043(8) 0.03201(7) 0.0226(2) Uani 1 1 d . . . . .
H10A H 0.416803 0.301883 -0.006145 0.027 Uiso 0.504(2) 1 calc R U P A 2
C11A C 0.57070(12) 0.24568(8) 0.04579(7) 0.0220(2) Uani 1 1 d . . . . .
C12A C 0.59751(12) 0.16814(8) 0.00356(7) 0.0252(2) Uani 1 1 d . . . . .
C13A C 0.70342(13) 0.10702(8) 0.03987(8) 0.0252(2) Uani 1 1 d . . . . .
C14A C 0.74063(12) 0.16797(8) 0.09193(7) 0.0223(2) Uani 1 1 d . . . . .
C15A C 0.84848(12) 0.14636(8) 0.13107(7) 0.0243(2) Uani 1 1 d . . . . .
H15A H 0.901077 0.093046 0.120339 0.029 Uiso 1 1 calc R U . . .
C16A C 0.89011(12) 0.19214(8) 0.18390(7) 0.0222(2) Uani 1 1 d . . . . .
C17A C 0.99998(12) 0.16484(8) 0.22433(7) 0.0233(2) Uani 1 1 d . . . . .
C18A C 1.00389(12) 0.22635(8) 0.27323(7) 0.0225(2) Uani 1 1 d . . . . .
C19A C 0.89697(12) 0.29340(8) 0.26275(7) 0.0212(2) Uani 1 1 d . . . . .
C20A C 0.86111(12) 0.37031(8) 0.29829(7) 0.0228(2) Uani 1 1 d . . . . .
H20A H 0.912277 0.379502 0.335661 0.027 Uiso 0.496(2) 1 calc R U P A 1
C21A C 0.48403(13) 0.56793(9) 0.37219(8) 0.0288(3) Uani 1 1 d . . . . .
H21A H 0.510818 0.601273 0.409928 0.035 Uiso 1 1 calc R U . . .
H21B H 0.407600 0.603029 0.352018 0.035 Uiso 1 1 calc R U . . .
C22A C 0.42836(15) 0.47300(10) 0.42108(8) 0.0357(3) Uani 1 1 d . . . . .
H22A H 0.397708 0.440079 0.385044 0.054 Uiso 1 1 calc R U . . .
H22B H 0.348998 0.479806 0.467352 0.054 Uiso 1 1 calc R U . . .
H22C H 0.502419 0.437808 0.442409 0.054 Uiso 1 1 calc R U . . .
C23A C 0.65595(14) 0.66815(9) 0.25429(8) 0.0323(3) Uani 1 1 d . . . . .
H23A H 0.573154 0.702785 0.241958 0.039 Uiso 1 1 calc R U . . .
H23B H 0.688105 0.697087 0.293061 0.039 Uiso 1 1 calc R U . . .
C24A C 0.77098(15) 0.67820(10) 0.17478(9) 0.0374(3) Uani 1 1 d . . . . .
H24A H 0.736660 0.656402 0.133520 0.056 Uiso 1 1 calc R U . . .
H24B H 0.851800 0.641324 0.185455 0.056 Uiso 1 1 calc R U . . .
H24C H 0.798824 0.743378 0.153975 0.056 Uiso 1 1 calc R U . . .
C25A C 0.23050(13) 0.59380(9) 0.12324(8) 0.0278(3) Uani 1 1 d . . . . .
H25A H 0.184577 0.613062 0.077441 0.033 Uiso 1 1 calc R U . . .
H25B H 0.286707 0.646774 0.123990 0.033 Uiso 1 1 calc R U . . .
C26A C 0.11828(14) 0.56913(10) 0.20514(9) 0.0375(3) Uani 1 1 d . . . . .
H26A H 0.063767 0.624339 0.215208 0.056 Uiso 1 1 calc R U . . .
H26B H 0.163147 0.546000 0.250227 0.056 Uiso 1 1 calc R U . . .
H26C H 0.056078 0.521246 0.202406 0.056 Uiso 1 1 calc R U . . .
C27A C 0.22355(12) 0.45463(9) 0.00495(7) 0.0265(3) Uani 1 1 d . . . . .
H27A H 0.275552 0.437121 -0.047095 0.032 Uiso 1 1 calc R U . . .
H27B H 0.189355 0.518528 -0.009403 0.032 Uiso 1 1 calc R U . . .
C28A C 0.09796(14) 0.38964(11) 0.04578(10) 0.0397(3) Uani 1 1 d . . . . .
H28A H 0.040409 0.391580 0.006870 0.060 Uiso 1 1 calc R U . . .
H28B H 0.042023 0.409263 0.095251 0.060 Uiso 1 1 calc R U . . .
H28C H 0.130900 0.326405 0.061402 0.060 Uiso 1 1 calc R U . . .
C29A C 0.82626(14) 0.08294(9) -0.02775(8) 0.0317(3) Uani 1 1 d . . . . .
H29A H 0.891542 0.042458 -0.001112 0.038 Uiso 1 1 calc R U . . .
H29B H 0.789938 0.047469 -0.060560 0.038 Uiso 1 1 calc R U . . .
C30A C 0.90690(15) 0.16665(11) -0.08597(9) 0.0403(3) Uani 1 1 d . . . . .
H30A H 0.984534 0.146008 -0.126524 0.061 Uiso 1 1 calc R U . . .
H30B H 0.943864 0.202133 -0.054175 0.061 Uiso 1 1 calc R U . . .
H30C H 0.844292 0.205749 -0.114734 0.061 Uiso 1 1 calc R U . . .
C31A C 0.61755(14) 0.01999(9) 0.09470(9) 0.0335(3) Uani 1 1 d . . . . .
H31A H 0.548041 0.039233 0.140918 0.040 Uiso 1 1 calc R U . . .
H31B H 0.565055 -0.003057 0.061170 0.040 Uiso 1 1 calc R U . . .
C32A C 0.70122(17) -0.05949(10) 0.13066(11) 0.0450(4) Uani 1 1 d . . . . .
H32A H 0.766944 -0.081931 0.085664 0.068 Uiso 1 1 calc R U . . .
H32B H 0.637486 -0.109772 0.164971 0.068 Uiso 1 1 calc R U . . .
H32C H 0.753280 -0.038123 0.164562 0.068 Uiso 1 1 calc R U . . .
C33A C 1.09519(13) 0.08458(8) 0.21180(8) 0.0273(3) Uani 1 1 d . . . . .
H33A H 1.043264 0.035530 0.200742 0.033 Uiso 1 1 calc R U . . .
H33B H 1.124412 0.058962 0.263208 0.033 Uiso 1 1 calc R U . . .
C34A C 1.22504(15) 0.11127(11) 0.14049(11) 0.0447(4) Uani 1 1 d . . . . .
H34A H 1.196878 0.134889 0.089091 0.067 Uiso 1 1 calc R U . . .
H34B H 1.284192 0.056800 0.135130 0.067 Uiso 1 1 calc R U . . .
H34C H 1.277535 0.159292 0.151406 0.067 Uiso 1 1 calc R U . . .
C35A C 1.10152(12) 0.22368(9) 0.32746(7) 0.0269(3) Uani 1 1 d . . . . .
H35A H 1.136078 0.159740 0.340847 0.032 Uiso 1 1 calc R U . . .
H35B H 1.048631 0.239789 0.379959 0.032 Uiso 1 1 calc R U . . .
C36A C 1.22700(15) 0.28912(11) 0.28876(9) 0.0401(3) Uani 1 1 d . . . . .
H36A H 1.283149 0.271562 0.238333 0.060 Uiso 1 1 calc R U . . .
H36B H 1.284373 0.285121 0.328060 0.060 Uiso 1 1 calc R U . . .
H36C H 1.193984 0.352672 0.275063 0.060 Uiso 1 1 calc R U . . .
O1B O 1.08131(10) 0.21485(7) 0.70533(6) 0.0371(2) Uani 1 1 d . . . . .
O2B O 0.75669(19) -0.07499(14) 0.31264(11) 0.0317(4) Uani 0.5 1 d . . P B 1
H2BO H 0.795114 -0.121802 0.296593 0.048 Uiso 0.5 1 calc R U P B 1
N1B N 0.98784(10) 0.10276(7) 0.56615(6) 0.0239(2) Uani 1 1 d . . . . .
N2B N 0.83384(10) 0.05911(7) 0.44924(6) 0.0231(2) Uani 1 1 d . . . . .
H2B H 0.902770 0.032286 0.469139 0.028 Uiso 1 1 calc R U . . .
C1B C 1.06924(12) 0.10976(9) 0.61770(7) 0.0247(2) Uani 1 1 d . . . . .
C2B C 1.02888(13) 0.18992(9) 0.65623(8) 0.0286(3) Uani 1 1 d . . . . .
C3B C 0.90693(13) 0.23543(9) 0.62419(8) 0.0277(3) Uani 1 1 d . . . . .
C4B C 0.89561(12) 0.17303(8) 0.56652(7) 0.0246(2) Uani 1 1 d . . . . .
C5B C 0.79616(12) 0.18874(8) 0.52109(8) 0.0263(3) Uani 1 1 d . . . . .
H5B H 0.739441 0.241663 0.527126 0.032 Uiso 1 1 calc R U . . .
C6B C 0.76770(12) 0.13782(8) 0.46782(7) 0.0240(2) Uani 1 1 d . . . . .
C7B C 0.66271(12) 0.15792(9) 0.42289(7) 0.0265(3) Uani 1 1 d . . . . .
C8B C 0.66784(12) 0.09071(9) 0.37793(7) 0.0254(3) Uani 1 1 d . . . . .
C9B C 0.77685(12) 0.02790(8) 0.39482(7) 0.0234(2) Uani 1 1 d . . . . .
C10B C 0.82262(12) -0.05100(9) 0.36417(7) 0.0253(2) Uani 1 1 d . . . . .
H10B H 0.775595 -0.066456 0.327191 0.030 Uiso 0.5 1 calc R U P B 2
C11B C 0.77440(14) 0.22986(9) 0.69697(8) 0.0324(3) Uani 1 1 d . . . . .
H11A H 0.790054 0.268539 0.734019 0.039 Uiso 1 1 calc R U . . .
H11B H 0.695273 0.256910 0.674535 0.039 Uiso 1 1 calc R U . . .
C12B C 0.73258(15) 0.13352(10) 0.74795(9) 0.0365(3) Uani 1 1 d . . . . .
H12A H 0.714889 0.094605 0.712342 0.055 Uiso 1 1 calc R U . . .
H12B H 0.647500 0.136863 0.791818 0.055 Uiso 1 1 calc R U . . .
H12C H 0.808285 0.106777 0.772674 0.055 Uiso 1 1 calc R U . . .
C13B C 0.93817(15) 0.33778(9) 0.58075(9) 0.0344(3) Uani 1 1 d . . . . .
H13A H 0.859051 0.362689 0.557373 0.041 Uiso 1 1 calc R U . . .
H13B H 0.943201 0.372913 0.622688 0.041 Uiso 1 1 calc R U . . .
C14B C 1.07240(16) 0.35460(11) 0.51211(9) 0.0401(3) Uani 1 1 d . . . . .
H14A H 1.070006 0.318841 0.470844 0.060 Uiso 1 1 calc R U . . .
H14B H 1.152500 0.335225 0.535269 0.060 Uiso 1 1 calc R U . . .
H14C H 1.081354 0.420580 0.485892 0.060 Uiso 1 1 calc R U . . .
C15B C 0.56405(13) 0.23771(9) 0.42793(9) 0.0332(3) Uani 1 1 d . . . . .
H15B H 0.528942 0.252447 0.377612 0.040 Uiso 1 1 calc R U . . .
H15C H 0.615806 0.292571 0.429087 0.040 Uiso 1 1 calc R U . . .
C16B C 0.43949(16) 0.21884(11) 0.50386(11) 0.0492(4) Uani 1 1 d . . . . .
H16A H 0.379986 0.273697 0.504371 0.074 Uiso 1 1 calc R U . . .
H16B H 0.473315 0.204405 0.554002 0.074 Uiso 1 1 calc R U . . .
H16C H 0.385235 0.166293 0.501936 0.074 Uiso 1 1 calc R U . . .
C17B C 0.57614(13) 0.08513(10) 0.32203(8) 0.0318(3) Uani 1 1 d . . . . .
H17A H 0.627799 0.053374 0.278250 0.038 Uiso 1 1 calc R U . . .
H17B H 0.555714 0.148645 0.294865 0.038 Uiso 1 1 calc R U . . .
C18B C 0.43907(17) 0.03439(14) 0.36633(11) 0.0530(4) Uani 1 1 d . . . . .
H18A H 0.382680 0.035577 0.326936 0.080 Uiso 1 1 calc R U . . .
H18B H 0.387847 0.064669 0.410477 0.080 Uiso 1 1 calc R U . . .
H18C H 0.458084 -0.029885 0.390213 0.080 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
O1A C2A 1.2272(15) . ?
O2A C12A 1.2248(15) . ?
O3A C10A 1.3568(19) . ?
O3A H3AO 0.8400 . ?
O4A C20A 1.3542(19) . ?
O4A H4AO 0.8400 . ?
N1A C4A 1.3475(15) . ?
N1A C1A 1.3717(14) . ?
N2A C6A 1.3683(15) . ?
N2A C9A 1.3734(14) . ?
N2A H2A 0.8800 . ?
N3A C14A 1.3543(15) . ?
N3A C11A 1.3695(14) . ?
N4A C16A 1.3671(15) . ?
N4A C19A 1.3751(14) . ?
N4A H4A 0.8800 . ?
C1A C20A 1.3983(16) . ?
C1A C2A 1.4709(17) . ?
C2A C3A 1.5203(16) . ?
C3A C4A 1.5190(16) . ?
C3A C21A 1.5423(17) . ?
C3A C23A 1.5429(17) . ?
C4A C5A 1.3919(16) . ?
C5A C6A 1.3912(17) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.4336(15) . ?
C7A C8A 1.3787(17) . ?
C7A C25A 1.4973(16) . ?
C8A C9A 1.4358(15) . ?
C8A C27A 1.4997(16) . ?
C9A C10A 1.3917(17) . ?
C10A C11A 1.4007(16) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.4687(16) . ?
C12A C13A 1.5176(16) . ?
C13A C14A 1.5219(16) . ?
C13A C29A 1.5353(17) . ?
C13A C31A 1.5589(18) . ?
C14A C15A 1.3924(16) . ?
C15A C16A 1.3967(17) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.4332(15) . ?
C17A C18A 1.3779(17) . ?
C17A C33A 1.4982(16) . ?
C18A C19A 1.4332(15) . ?
C18A C35A 1.5009(16) . ?
C19A C20A 1.3976(17) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.5178(19) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.5159(19) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.5308(18) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.5279(18) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.520(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.5167(19) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.5245(19) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.5276(18) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
O1B C2B 1.2261(15) . ?
O2B C10B 1.342(2) . ?
O2B H2BO 0.8400 . ?
N1B C4B 1.3500(15) . ?
N1B C1B 1.3658(15) . ?
N2B C6B 1.3679(15) . ?
N2B C9B 1.3782(15) . ?
N2B H2B 0.8800 . ?
C1B C10B 1.4003(17) 2_756 ?
C1B C2B 1.4740(17) . ?
C2B C3B 1.5215(18) . ?
C3B C4B 1.5246(17) . ?
C3B C13B 1.5429(18) . ?
C3B C11B 1.5491(17) . ?
C4B C5B 1.3890(17) . ?
C5B C6B 1.3961(18) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.4316(16) . ?
C7B C8B 1.3812(19) . ?
C7B C15B 1.4982(17) . ?
C8B C9B 1.4342(16) . ?
C8B C17B 1.5002(17) . ?
C9B C10B 1.3948(18) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.5148(19) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B C14B 1.5176(19) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C15B C16B 1.5275(19) . ?
C15B H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17B C18B 1.516(2) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?

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
C10A O3A H3AO 109.5 . . ?
C20A O4A H4AO 109.5 . . ?
C4A N1A C1A 108.32(10) . . ?
C6A N2A C9A 110.04(9) . . ?
C6A N2A H2A 125.0 . . ?
C9A N2A H2A 125.0 . . ?
C14A N3A C11A 108.37(10) . . ?
C16A N4A C19A 110.12(9) . . ?
C16A N4A H4A 124.9 . . ?
C19A N4A H4A 124.9 . . ?
N1A C1A C20A 127.68(11) . . ?
N1A C1A C2A 111.12(10) . . ?
C20A C1A C2A 121.19(11) . . ?
O1A C2A C1A 127.05(11) . . ?
O1A C2A C3A 126.35(11) . . ?
C1A C2A C3A 106.60(10) . . ?
C4A C3A C2A 99.94(9) . . ?
C4A C3A C21A 112.15(10) . . ?
C2A C3A C21A 110.18(10) . . ?
C4A C3A C23A 114.09(10) . . ?
C2A C3A C23A 110.92(10) . . ?
C21A C3A C23A 109.25(10) . . ?
N1A C4A C5A 125.17(11) . . ?
N1A C4A C3A 114.02(10) . . ?
C5A C4A C3A 120.80(10) . . ?
C6A C5A C4A 128.83(11) . . ?
C6A C5A H5A 115.6 . . ?
C4A C5A H5A 115.6 . . ?
N2A C6A C5A 126.51(10) . . ?
N2A C6A C7A 107.25(10) . . ?
C5A C6A C7A 126.23(11) . . ?
C8A C7A C6A 108.02(10) . . ?
C8A C7A C25A 128.65(11) . . ?
C6A C7A C25A 123.27(11) . . ?
C7A C8A C9A 107.18(10) . . ?
C7A C8A C27A 126.89(11) . . ?
C9A C8A C27A 125.93(11) . . ?
N2A C9A C10A 123.50(10) . . ?
N2A C9A C8A 107.51(10) . . ?
C10A C9A C8A 129.00(11) . . ?
O3A C10A C9A 117.87(12) . . ?
O3A C10A C11A 115.58(12) . . ?
C9A C10A C11A 126.55(11) . . ?
C9A C10A H10A 116.7 . . ?
C11A C10A H10A 116.7 . . ?
N3A C11A C10A 128.13(11) . . ?
N3A C11A C12A 111.25(10) . . ?
C10A C11A C12A 120.62(10) . . ?
O2A C12A C11A 127.17(11) . . ?
O2A C12A C13A 126.50(11) . . ?
C11A C12A C13A 106.31(10) . . ?
C12A C13A C14A 100.12(9) . . ?
C12A C13A C29A 111.77(10) . . ?
C14A C13A C29A 115.18(10) . . ?
C12A C13A C31A 104.35(10) . . ?
C14A C13A C31A 111.70(10) . . ?
C29A C13A C31A 112.52(10) . . ?
N3A C14A C15A 124.47(11) . . ?
N3A C14A C13A 113.22(10) . . ?
C15A C14A C13A 122.32(11) . . ?
C14A C15A C16A 129.02(11) . . ?
C14A C15A H15A 115.5 . . ?
C16A C15A H15A 115.5 . . ?
N4A C16A C15A 126.50(10) . . ?
N4A C16A C17A 107.07(10) . . ?
C15A C16A C17A 126.41(11) . . ?
C18A C17A C16A 108.18(10) . . ?
C18A C17A C33A 127.23(11) . . ?
C16A C17A C33A 124.56(11) . . ?
C17A C18A C19A 107.16(10) . . ?
C17A C18A C35A 126.51(11) . . ?
C19A C18A C35A 126.34(11) . . ?
N4A C19A C20A 123.65(10) . . ?
N4A C19A C18A 107.47(10) . . ?
C20A C19A C18A 128.88(11) . . ?
O4A C20A C19A 117.50(12) . . ?
O4A C20A C1A 115.85(13) . . ?
C19A C20A C1A 126.64(11) . . ?
C19A C20A H20A 116.7 . . ?
C1A C20A H20A 116.7 . . ?
C22A C21A C3A 115.04(10) . . ?
C22A C21A H21A 108.5 . . ?
C3A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
C3A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C3A 114.78(11) . . ?
C24A C23A H23A 108.6 . . ?
C3A C23A H23A 108.6 . . ?
C24A C23A H23B 108.6 . . ?
C3A C23A H23B 108.6 . . ?
H23A C23A H23B 107.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C7A C25A C26A 112.07(10) . . ?
C7A C25A H25A 109.2 . . ?
C26A C25A H25A 109.2 . . ?
C7A C25A H25B 109.2 . . ?
C26A C25A H25B 109.2 . . ?
H25A C25A H25B 107.9 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C8A C27A C28A 113.31(10) . . ?
C8A C27A H27A 108.9 . . ?
C28A C27A H27A 108.9 . . ?
C8A C27A H27B 108.9 . . ?
C28A C27A H27B 108.9 . . ?
H27A C27A H27B 107.7 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A C13A 114.05(11) . . ?
C30A C29A H29A 108.7 . . ?
C13A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C13A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A C13A 116.03(11) . . ?
C32A C31A H31A 108.3 . . ?
C13A C31A H31A 108.3 . . ?
C32A C31A H31B 108.3 . . ?
C13A C31A H31B 108.3 . . ?
H31A C31A H31B 107.4 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C17A C33A C34A 112.56(11) . . ?
C17A C33A H33A 109.1 . . ?
C34A C33A H33A 109.1 . . ?
C17A C33A H33B 109.1 . . ?
C34A C33A H33B 109.1 . . ?
H33A C33A H33B 107.8 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C18A C35A C36A 113.95(10) . . ?
C18A C35A H35A 108.8 . . ?
C36A C35A H35A 108.8 . . ?
C18A C35A H35B 108.8 . . ?
C36A C35A H35B 108.8 . . ?
H35A C35A H35B 107.7 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C10B O2B H2BO 109.5 . . ?
C4B N1B C1B 108.63(10) . . ?
C6B N2B C9B 110.13(10) . . ?
C6B N2B H2B 124.9 . . ?
C9B N2B H2B 124.9 . . ?
N1B C1B C10B 127.58(11) . 2_756 ?
N1B C1B C2B 111.24(10) . . ?
C10B C1B C2B 121.17(11) 2_756 . ?
O1B C2B C1B 127.17(12) . . ?
O1B C2B C3B 126.34(12) . . ?
C1B C2B C3B 106.48(10) . . ?
C2B C3B C4B 99.98(10) . . ?
C2B C3B C13B 111.79(11) . . ?
C4B C3B C13B 114.16(10) . . ?
C2B C3B C11B 109.66(10) . . ?
C4B C3B C11B 112.05(10) . . ?
C13B C3B C11B 108.94(10) . . ?
N1B C4B C5B 125.10(11) . . ?
N1B C4B C3B 113.64(10) . . ?
C5B C4B C3B 121.25(11) . . ?
C4B C5B C6B 129.20(12) . . ?
C4B C5B H5B 115.4 . . ?
C6B C5B H5B 115.4 . . ?
N2B C6B C5B 126.57(11) . . ?
N2B C6B C7B 107.14(11) . . ?
C5B C6B C7B 126.29(11) . . ?
C8B C7B C6B 108.21(11) . . ?
C8B C7B C15B 127.74(12) . . ?
C6B C7B C15B 124.02(12) . . ?
C7B C8B C9B 107.13(11) . . ?
C7B C8B C17B 126.07(11) . . ?
C9B C8B C17B 126.80(12) . . ?
N2B C9B C10B 123.60(10) . . ?
N2B C9B C8B 107.38(11) . . ?
C10B C9B C8B 129.02(11) . . ?
O2B C10B C9B 117.80(13) . . ?
O2B C10B C1B 115.49(13) . 2_756 ?
C9B C10B C1B 126.71(11) . 2_756 ?
C9B C10B H10B 116.6 . . ?
C1B C10B H10B 116.6 2_756 . ?
C12B C11B C3B 115.38(11) . . ?
C12B C11B H11A 108.4 . . ?
C3B C11B H11A 108.4 . . ?
C12B C11B H11B 108.4 . . ?
C3B C11B H11B 108.4 . . ?
H11A C11B H11B 107.5 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C14B C13B C3B 114.84(11) . . ?
C14B C13B H13A 108.6 . . ?
C3B C13B H13A 108.6 . . ?
C14B C13B H13B 108.6 . . ?
C3B C13B H13B 108.6 . . ?
H13A C13B H13B 107.5 . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C7B C15B C16B 113.23(11) . . ?
C7B C15B H15B 108.9 . . ?
C16B C15B H15B 108.9 . . ?
C7B C15B H15C 108.9 . . ?
C16B C15B H15C 108.9 . . ?
H15B C15B H15C 107.7 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C8B C17B C18B 113.63(11) . . ?
C8B C17B H17A 108.8 . . ?
C18B C17B H17A 108.8 . . ?
C8B C17B H17B 108.8 . . ?
C18B C17B H17B 108.8 . . ?
H17A C17B H17B 107.7 . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?

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
C4A N1A C1A C20A 178.95(11) . . . . ?
C4A N1A C1A C2A 0.19(13) . . . . ?
N1A C1A C2A O1A 179.10(12) . . . . ?
C20A C1A C2A O1A 0.2(2) . . . . ?
N1A C1A C2A C3A -0.14(13) . . . . ?
C20A C1A C2A C3A -179.00(10) . . . . ?
O1A C2A C3A C4A -179.21(12) . . . . ?
C1A C2A C3A C4A 0.05(12) . . . . ?
O1A C2A C3A C21A -61.02(16) . . . . ?
C1A C2A C3A C21A 118.23(11) . . . . ?
O1A C2A C3A C23A 60.08(16) . . . . ?
C1A C2A C3A C23A -120.67(11) . . . . ?
C1A N1A C4A C5A -178.62(11) . . . . ?
C1A N1A C4A C3A -0.16(13) . . . . ?
C2A C3A C4A N1A 0.07(13) . . . . ?
C21A C3A C4A N1A -116.65(11) . . . . ?
C23A C3A C4A N1A 118.46(11) . . . . ?
C2A C3A C4A C5A 178.60(10) . . . . ?
C21A C3A C4A C5A 61.89(14) . . . . ?
C23A C3A C4A C5A -63.00(15) . . . . ?
N1A C4A C5A C6A -0.3(2) . . . . ?
C3A C4A C5A C6A -178.67(11) . . . . ?
C9A N2A C6A C5A -178.05(11) . . . . ?
C9A N2A C6A C7A 0.95(12) . . . . ?
C4A C5A C6A N2A -1.0(2) . . . . ?
C4A C5A C6A C7A -179.85(11) . . . . ?
N2A C6A C7A C8A -1.10(13) . . . . ?
C5A C6A C7A C8A 177.90(11) . . . . ?
N2A C6A C7A C25A 176.33(10) . . . . ?
C5A C6A C7A C25A -4.67(19) . . . . ?
C6A C7A C8A C9A 0.82(13) . . . . ?
C25A C7A C8A C9A -176.43(11) . . . . ?
C6A C7A C8A C27A -179.48(11) . . . . ?
C25A C7A C8A C27A 3.3(2) . . . . ?
C6A N2A C9A C10A 179.35(10) . . . . ?
C6A N2A C9A C8A -0.45(13) . . . . ?
C7A C8A C9A N2A -0.25(13) . . . . ?
C27A C8A C9A N2A -179.95(10) . . . . ?
C7A C8A C9A C10A 179.96(11) . . . . ?
C27A C8A C9A C10A 0.3(2) . . . . ?
N2A C9A C10A O3A -177.56(13) . . . . ?
C8A C9A C10A O3A 2.2(2) . . . . ?
N2A C9A C10A C11A 2.15(19) . . . . ?
C8A C9A C10A C11A -178.09(11) . . . . ?
C14A N3A C11A C10A 178.82(11) . . . . ?
C14A N3A C11A C12A -1.70(13) . . . . ?
O3A C10A C11A N3A 178.21(13) . . . . ?
C9A C10A C11A N3A -1.5(2) . . . . ?
O3A C10A C11A C12A -1.23(18) . . . . ?
C9A C10A C11A C12A 179.05(11) . . . . ?
N3A C11A C12A O2A -174.86(12) . . . . ?
C10A C11A C12A O2A 4.7(2) . . . . ?
N3A C11A C12A C13A 6.69(13) . . . . ?
C10A C11A C12A C13A -173.79(10) . . . . ?
O2A C12A C13A C14A 173.42(12) . . . . ?
C11A C12A C13A C14A -8.11(12) . . . . ?
O2A C12A C13A C29A 50.97(17) . . . . ?
C11A C12A C13A C29A -130.57(11) . . . . ?
O2A C12A C13A C31A -70.90(16) . . . . ?
C11A C12A C13A C31A 107.57(11) . . . . ?
C11A N3A C14A C15A 175.99(11) . . . . ?
C11A N3A C14A C13A -4.17(13) . . . . ?
C12A C13A C14A N3A 7.81(13) . . . . ?
C29A C13A C14A N3A 127.83(11) . . . . ?
C31A C13A C14A N3A -102.18(12) . . . . ?
C12A C13A C14A C15A -172.34(11) . . . . ?
C29A C13A C14A C15A -52.32(16) . . . . ?
C31A C13A C14A C15A 77.66(14) . . . . ?
N3A C14A C15A C16A 3.6(2) . . . . ?
C13A C14A C15A C16A -176.27(11) . . . . ?
C19A N4A C16A C15A 178.02(11) . . . . ?
C19A N4A C16A C17A -0.36(13) . . . . ?
C14A C15A C16A N4A 0.0(2) . . . . ?
C14A C15A C16A C17A 178.06(11) . . . . ?
N4A C16A C17A C18A 0.65(13) . . . . ?
C15A C16A C17A C18A -177.74(11) . . . . ?
N4A C16A C17A C33A -177.50(10) . . . . ?
C15A C16A C17A C33A 4.12(19) . . . . ?
C16A C17A C18A C19A -0.68(13) . . . . ?
C33A C17A C18A C19A 177.41(11) . . . . ?
C16A C17A C18A C35A 179.22(11) . . . . ?
C33A C17A C18A C35A -2.7(2) . . . . ?
C16A N4A C19A C20A 179.44(11) . . . . ?
C16A N4A C19A C18A -0.05(13) . . . . ?
C17A C18A C19A N4A 0.46(13) . . . . ?
C35A C18A C19A N4A -179.43(10) . . . . ?
C17A C18A C19A C20A -178.99(12) . . . . ?
C35A C18A C19A C20A 1.1(2) . . . . ?
N4A C19A C20A O4A 177.90(13) . . . . ?
C18A C19A C20A O4A -2.7(2) . . . . ?
N4A C19A C20A C1A -1.02(19) . . . . ?
C18A C19A C20A C1A 178.36(11) . . . . ?
N1A C1A C20A O4A -177.48(13) . . . . ?
C2A C1A C20A O4A 1.18(18) . . . . ?
N1A C1A C20A C19A 1.5(2) . . . . ?
C2A C1A C20A C19A -179.89(11) . . . . ?
C4A C3A C21A C22A 52.63(14) . . . . ?
C2A C3A C21A C22A -57.75(14) . . . . ?
C23A C3A C21A C22A -179.85(11) . . . . ?
C4A C3A C23A C24A -47.86(15) . . . . ?
C2A C3A C23A C24A 64.06(14) . . . . ?
C21A C3A C23A C24A -174.28(11) . . . . ?
C8A C7A C25A C26A 99.35(15) . . . . ?
C6A C7A C25A C26A -77.52(15) . . . . ?
C7A C8A C27A C28A -97.33(15) . . . . ?
C9A C8A C27A C28A 82.31(15) . . . . ?
C12A C13A C29A C30A 59.24(14) . . . . ?
C14A C13A C29A C30A -54.14(15) . . . . ?
C31A C13A C29A C30A 176.28(11) . . . . ?
C12A C13A C31A C32A 172.44(12) . . . . ?
C14A C13A C31A C32A -80.28(15) . . . . ?
C29A C13A C31A C32A 51.07(16) . . . . ?
C18A C17A C33A C34A -89.00(16) . . . . ?
C16A C17A C33A C34A 88.79(15) . . . . ?
C17A C18A C35A C36A 98.90(15) . . . . ?
C19A C18A C35A C36A -81.22(15) . . . . ?
C4B N1B C1B C10B 179.64(12) . . . 2_756 ?
C4B N1B C1B C2B 0.45(14) . . . . ?
N1B C1B C2B O1B 179.88(12) . . . . ?
C10B C1B C2B O1B 0.6(2) 2_756 . . . ?
N1B C1B C2B C3B 0.76(14) . . . . ?
C10B C1B C2B C3B -178.49(11) 2_756 . . . ?
O1B C2B C3B C4B 179.41(12) . . . . ?
C1B C2B C3B C4B -1.47(12) . . . . ?
O1B C2B C3B C13B 58.22(17) . . . . ?
C1B C2B C3B C13B -122.66(11) . . . . ?
O1B C2B C3B C11B -62.71(16) . . . . ?
C1B C2B C3B C11B 116.41(11) . . . . ?
C1B N1B C4B C5B 179.70(11) . . . . ?
C1B N1B C4B C3B -1.53(14) . . . . ?
C2B C3B C4B N1B 1.88(13) . . . . ?
C13B C3B C4B N1B 121.35(12) . . . . ?
C11B C3B C4B N1B -114.21(12) . . . . ?
C2B C3B C4B C5B -179.30(11) . . . . ?
C13B C3B C4B C5B -59.83(15) . . . . ?
C11B C3B C4B C5B 64.61(15) . . . . ?
N1B C4B C5B C6B 0.9(2) . . . . ?
C3B C4B C5B C6B -177.76(12) . . . . ?
C9B N2B C6B C5B 179.56(11) . . . . ?
C9B N2B C6B C7B 0.05(13) . . . . ?
C4B C5B C6B N2B 0.4(2) . . . . ?
C4B C5B C6B C7B 179.79(12) . . . . ?
N2B C6B C7B C8B -0.05(13) . . . . ?
C5B C6B C7B C8B -179.57(11) . . . . ?
N2B C6B C7B C15B 178.36(11) . . . . ?
C5B C6B C7B C15B -1.15(19) . . . . ?
C6B C7B C8B C9B 0.03(13) . . . . ?
C15B C7B C8B C9B -178.31(11) . . . . ?
C6B C7B C8B C17B -179.92(11) . . . . ?
C15B C7B C8B C17B 1.7(2) . . . . ?
C6B N2B C9B C10B 179.82(11) . . . . ?
C6B N2B C9B C8B -0.03(13) . . . . ?
C7B C8B C9B N2B 0.00(13) . . . . ?
C17B C8B C9B N2B 179.95(11) . . . . ?
C7B C8B C9B C10B -179.84(12) . . . . ?
C17B C8B C9B C10B 0.1(2) . . . . ?
N2B C9B C10B O2B 178.83(13) . . . . ?
C8B C9B C10B O2B -1.4(2) . . . . ?
N2B C9B C10B C1B -0.3(2) . . . 2_756 ?
C8B C9B C10B C1B 179.48(12) . . . 2_756 ?
C2B C3B C11B C12B -55.36(15) . . . . ?
C4B C3B C11B C12B 54.72(15) . . . . ?
C13B C3B C11B C12B -177.99(12) . . . . ?
C2B C3B C13B C14B 53.98(15) . . . . ?
C4B C3B C13B C14B -58.59(16) . . . . ?
C11B C3B C13B C14B 175.33(12) . . . . ?
C8B C7B C15B C16B 97.23(16) . . . . ?
C6B C7B C15B C16B -80.87(16) . . . . ?
C7B C8B C17B C18B -86.73(17) . . . . ?
C9B C8B C17B C18B 93.33(17) . . . . ?

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
_geom_hbond_publ_flag
O3A^a H3AO^a O2A 0.84 1.78 2.559(2) 153.7 . yes
O4A^b H4AO^b O1A 0.84 1.81 2.581(2) 152.4 . yes
N2A H2A N1A 0.88 2.47 2.9942(14) 118.9 . yes
N2A H2A N3A 0.88 2.35 2.9276(14) 123.3 . yes
N4A H4A N1A 0.88 2.35 2.9269(14) 123.1 . yes
N4A H4A N3A 0.88 2.46 2.9919(14) 119.0 . yes
O2B^a H2BO^a O1B 0.84 1.80 2.580(2) 154.3 2_756 yes
N2B H2B N1B 0.88 2.48 3.0083(14) 118.8 . yes
N2B H2B N1B 0.88 2.35 2.9245(14) 123.0 2_756 yes

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046



