# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_l
_database_code_depnum_ccdc_archive 'CCDC 1404806'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H78 N0 Ni3 O22'
_chemical_formula_weight         1207.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_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                   12.4370(6)
_cell_length_b                   14.0606(7)
_cell_length_c                   32.3952(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5665.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex-II CCD detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28897
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9927
_reflns_number_gt                8442
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0535P)²+24.5694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         9927
_refine_ls_number_parameters     649
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.76406(5) 0.49616(5) 0.99929(2) 0.02029(16) Uani 1 1 d . . .
Ni2 Ni 0.75724(6) 0.49160(5) 1.10489(2) 0.02311(19) Uani 1 1 d . . .
Ni3 Ni 0.76437(6) 0.50929(6) 0.89401(2) 0.02285(19) Uani 1 1 d . . .
O1 O 0.9984(4) 0.5454(5) 0.84458(17) 0.0542(17) Uani 1 1 d . . .
O2 O 0.8232(4) 0.5578(4) 0.83771(14) 0.0397(13) Uani 1 1 d . . .
O3 O 0.5173(4) 0.4609(5) 1.14914(17) 0.0600(19) Uani 1 1 d . . .
O4 O 0.6919(4) 0.4510(4) 1.16122(13) 0.0347(12) Uani 1 1 d . . .
O5 O 0.7740(4) 0.6427(3) 0.91478(13) 0.0309(10) Uani 1 1 d . . .
O6 O 0.8116(4) 0.6268(3) 0.98118(14) 0.0350(11) Uani 1 1 d . . .
O7 O 0.7437(4) 0.3577(3) 1.08561(14) 0.0346(11) Uani 1 1 d . . .
O8 O 0.7205(4) 0.3664(3) 1.01750(14) 0.0372(12) Uani 1 1 d . . .
O9 O 0.6058(3) 0.5310(3) 1.08604(13) 0.0302(10) Uani 1 1 d . . .
O10 O 0.6252(4) 0.5565(4) 1.01915(14) 0.0364(12) Uani 1 1 d . . .
O11 O 0.9163(3) 0.4746(3) 0.91035(13) 0.0290(10) Uani 1 1 d . . .
O12 O 0.9021(4) 0.4373(4) 0.97699(14) 0.0349(11) Uani 1 1 d . . .
O13 O 0.6468(5) 0.3966(4) 0.81487(16) 0.0480(14) Uani 1 1 d . . .
O14 O 0.7502(4) 0.3677(3) 0.87014(14) 0.0329(10) Uani 1 1 d . . .
O15 O 1.0143(4) 0.4719(5) 1.08411(16) 0.0505(15) Uani 1 1 d . . .
O16 O 0.8984(3) 0.4578(4) 1.13555(13) 0.0302(11) Uani 1 1 d . . .
O17 O 0.8744(4) 0.6065(4) 1.18222(14) 0.0407(12) Uani 1 1 d . . .
O18 O 0.7766(4) 0.6328(3) 1.12653(14) 0.0325(11) Uani 1 1 d . . .
O19 O 0.5099(4) 0.5227(4) 0.91903(16) 0.0465(14) Uani 1 1 d . . .
O20 O 0.6217(4) 0.5397(3) 0.86555(13) 0.0301(11) Uani 1 1 d . . .
O21 O 0.8444(3) 0.5339(3) 1.05326(14) 0.0273(10) Uani 1 1 d D . .
O22 O 0.6837(3) 0.4586(3) 0.94546(14) 0.0263(9) Uani 1 1 d D . .
C1 C 0.9513(6) 0.5545(5) 0.7474(2) 0.0444(17) Uani 1 1 d . . .
C2 C 0.9277(6) 0.6215(6) 0.7101(2) 0.0365(17) Uani 1 1 d . . .
H2A H 0.9929 0.6584 0.7046 0.044 Uiso 1 1 calc R . .
C3 C 0.8392(7) 0.6913(7) 0.7235(2) 0.054(2) Uani 1 1 d . . .
H3A H 0.8605 0.7563 0.7178 0.065 Uiso 1 1 calc R . .
H3B H 0.7726 0.6781 0.7090 0.065 Uiso 1 1 calc R . .
C4 C 0.8250(8) 0.6757(7) 0.7701(2) 0.054(2) Uani 1 1 d . . .
H4A H 0.7621 0.6370 0.7756 0.065 Uiso 1 1 calc R . .
H4B H 0.8173 0.7361 0.7843 0.065 Uiso 1 1 calc R . .
C5 C 0.9296(6) 0.6236(6) 0.7842(2) 0.0419(19) Uani 1 1 d . . .
C6 C 0.9120(5) 0.5709(5) 0.8247(2) 0.0325(16) Uani 1 1 d . . .
C7 C 0.6002(6) 0.4334(6) 1.1713(2) 0.0369(17) Uani 1 1 d . . .
C8 C 1.0203(9) 0.6939(8) 0.7900(4) 0.080(3) Uiso 1 1 d . . .
H8A H 1.0838 0.6607 0.7987 0.096 Uiso 1 1 calc R . .
H8B H 1.0004 0.7397 0.8106 0.096 Uiso 1 1 calc R . .
H8C H 1.0342 0.7260 0.7644 0.096 Uiso 1 1 calc R . .
C9 C 1.0669(8) 0.5198(7) 0.7460(3) 0.079(3) Uiso 1 1 d . . .
H9A H 1.0762 0.4778 0.7229 0.095 Uiso 1 1 calc R . .
H9B H 1.0833 0.4864 0.7711 0.095 Uiso 1 1 calc R . .
H9C H 1.1144 0.5732 0.7432 0.095 Uiso 1 1 calc R . .
C10 C 0.8745(7) 0.4697(5) 0.7488(3) 0.056(2) Uani 1 1 d . . .
H10A H 0.8901 0.4275 0.7263 0.084 Uiso 1 1 calc R . .
H10B H 0.8017 0.4918 0.7466 0.084 Uiso 1 1 calc R . .
H10C H 0.8835 0.4364 0.7745 0.084 Uiso 1 1 calc R . .
C11 C 0.7230(4) 0.3217(4) 1.0509(2) 0.0239(12) Uani 1 1 d . A .
C12 C 0.6996(5) 0.2148(4) 1.0500(2) 0.0243(13) Uani 1 1 d . . .
C13 C 0.6841(8) 0.1717(7) 1.0055(3) 0.014(2) Uiso 0.50 1 d P A 1
H13A H 0.6426 0.2149 0.9884 0.017 Uiso 0.50 1 calc PR A 1
H13B H 0.7535 0.1617 0.9925 0.017 Uiso 0.50 1 calc PR A 1
C14 C 0.6272(9) 0.0808(8) 1.0098(3) 0.017(2) Uiso 0.50 1 d P A 1
H14A H 0.6770 0.0278 1.0081 0.021 Uiso 0.50 1 calc PR A 1
H14B H 0.5731 0.0737 0.9885 0.021 Uiso 0.50 1 calc PR A 1
C16 C 0.5927(7) 0.1859(7) 1.0711(3) 0.0041(18) Uiso 0.50 1 d P A 1
C17 C 0.5987(10) 0.1840(10) 1.1180(4) 0.029(3) Uiso 0.50 1 d P A 1
H17A H 0.5302 0.1653 1.1290 0.044 Uiso 0.50 1 calc PR A 1
H17B H 0.6170 0.2461 1.1281 0.044 Uiso 0.50 1 calc PR A 1
H17C H 0.6526 0.1393 1.1266 0.044 Uiso 0.50 1 calc PR A 1
C19 C 0.7981(9) 0.1640(8) 1.0681(3) 0.022(2) Uiso 0.50 1 d P A 1
H19A H 0.8536 0.1607 1.0475 0.034 Uiso 0.50 1 calc PR A 1
H19B H 0.7783 0.1009 1.0764 0.034 Uiso 0.50 1 calc PR A 1
H19C H 0.8239 0.1987 1.0916 0.034 Uiso 0.50 1 calc PR A 1
C13' C 0.7226(18) 0.1681(15) 1.0928(6) 0.075(6) Uiso 0.50 1 d P A 2
H13C H 0.7237 0.2151 1.1147 0.089 Uiso 0.50 1 calc PR A 2
H13D H 0.7903 0.1338 1.0927 0.089 Uiso 0.50 1 calc PR A 2
C14' C 0.6162(17) 0.0927(16) 1.0978(6) 0.073(6) Uiso 0.50 1 d P A 2
H14C H 0.6393 0.0310 1.1078 0.088 Uiso 0.50 1 calc PR A 2
H14D H 0.5629 0.1184 1.1166 0.088 Uiso 0.50 1 calc PR A 2
C16' C 0.5773(12) 0.1993(11) 1.0416(5) 0.044(4) Uiso 0.50 1 d P A 2
C17' C 0.562(2) 0.2032(18) 0.9942(7) 0.096(7) Uiso 0.50 1 d P A 2
H17D H 0.5649 0.2682 0.9852 0.115 Uiso 0.50 1 calc PR A 2
H17E H 0.4940 0.1761 0.9870 0.115 Uiso 0.50 1 calc PR A 2
H17F H 0.6188 0.1679 0.9811 0.115 Uiso 0.50 1 calc PR A 2
C19' C 0.6292(19) 0.0325(18) 1.0246(7) 0.086(7) Uiso 0.50 1 d P A 2
H19D H 0.6277 -0.0338 1.0317 0.103 Uiso 0.50 1 calc PR A 2
H19E H 0.7024 0.0541 1.0235 0.103 Uiso 0.50 1 calc PR A 2
H19F H 0.5960 0.0416 0.9981 0.103 Uiso 0.50 1 calc PR A 2
C15 C 0.5722(5) 0.0854(5) 1.0550(2) 0.0274(13) Uani 1 1 d . . .
C18 C 0.5044(6) 0.2558(5) 1.0599(4) 0.063(3) Uani 1 1 d . . .
H18A H 0.5360 0.3150 1.0514 0.095 Uiso 1 1 calc R A 1
H18B H 0.4592 0.2664 1.0835 0.095 Uiso 1 1 calc R A 1
H18C H 0.4621 0.2304 1.0377 0.095 Uiso 1 1 calc R A 1
C20 C 0.8004(4) 0.6756(4) 0.9489(2) 0.0243(13) Uani 1 1 d . . .
C21 C 0.5716(5) 0.5569(4) 1.0510(2) 0.0282(14) Uani 1 1 d . . .
C22 C 0.4541(5) 0.5920(5) 1.0473(2) 0.0319(15) Uani 1 1 d . . .
C23 C 0.4171(8) 0.6097(7) 1.0010(3) 0.069(3) Uani 1 1 d . . .
H23A H 0.4006 0.5500 0.9874 0.083 Uiso 1 1 calc R . .
H23B H 0.4728 0.6422 0.9855 0.083 Uiso 1 1 calc R . .
C24 C 0.3088(9) 0.6765(6) 1.0051(3) 0.071(3) Uani 1 1 d . . .
H24A H 0.3075 0.7257 0.9841 0.085 Uiso 1 1 calc R . .
H24B H 0.2437 0.6388 1.0031 0.085 Uiso 1 1 calc R . .
C25 C 0.3221(5) 0.7184(5) 1.0476(2) 0.0293(14) Uani 1 1 d . . .
H25A H 0.2679 0.6872 1.0649 0.035 Uiso 1 1 calc R . .
C26 C 0.4334(8) 0.6896(7) 1.0662(3) 0.066(3) Uiso 1 1 d . . .
C27 C 0.5193(7) 0.7611(7) 1.0606(3) 0.060(2) Uiso 1 1 d . . .
H27A H 0.5343 0.7683 1.0317 0.071 Uiso 1 1 calc R . .
H27B H 0.5831 0.7404 1.0746 0.071 Uiso 1 1 calc R . .
H27C H 0.4962 0.8209 1.0717 0.071 Uiso 1 1 calc R . .
C28 C 0.4239(11) 0.6858(10) 1.1137(4) 0.098(4) Uiso 1 1 d . . .
H28A H 0.4921 0.6682 1.1253 0.117 Uiso 1 1 calc R . .
H28B H 0.3707 0.6397 1.1213 0.117 Uiso 1 1 calc R . .
H28C H 0.4032 0.7472 1.1239 0.117 Uiso 1 1 calc R . .
C29 C 0.3779(9) 0.5148(8) 1.0628(3) 0.086(3) Uiso 1 1 d . . .
H29A H 0.3949 0.4998 1.0910 0.103 Uiso 1 1 calc R . .
H29B H 0.3858 0.4589 1.0461 0.103 Uiso 1 1 calc R . .
H29C H 0.3052 0.5373 1.0612 0.103 Uiso 1 1 calc R . .
C30 C 0.9547(5) 0.4432(4) 0.9454(2) 0.0253(13) Uani 1 1 d . . .
C31 C 0.6953(6) 0.3393(5) 0.8409(2) 0.0344(17) Uani 1 1 d . . .
C32 C 0.6773(6) 0.2352(5) 0.8331(2) 0.0338(16) Uani 1 1 d . . .
H32A H 0.6809 0.2246 0.8032 0.041 Uiso 1 1 calc R . .
C33 C 0.5631(5) 0.2034(5) 0.8483(2) 0.0304(15) Uani 1 1 d . . .
C34 C 0.5788(5) 0.0937(6) 0.8524(2) 0.0331(16) Uani 1 1 d . . .
C35 C 0.6913(5) 0.0860(6) 0.8708(3) 0.046(2) Uani 1 1 d . . .
H35A H 0.7243 0.0261 0.8630 0.056 Uiso 1 1 calc R . .
H35B H 0.6881 0.0895 0.9007 0.056 Uiso 1 1 calc R . .
C36 C 0.7558(6) 0.1693(5) 0.8535(3) 0.047(2) Uani 1 1 d . . .
H36A H 0.7935 0.2019 0.8755 0.056 Uiso 1 1 calc R . .
H36B H 0.8083 0.1467 0.8336 0.056 Uiso 1 1 calc R . .
C37 C 0.5423(7) 0.2463(6) 0.8911(3) 0.050(2) Uani 1 1 d . . .
H37A H 0.4728 0.2266 0.9008 0.075 Uiso 1 1 calc R . .
H37B H 0.5445 0.3144 0.8894 0.075 Uiso 1 1 calc R . .
H37C H 0.5965 0.2247 0.9100 0.075 Uiso 1 1 calc R . .
C38 C 0.4714(7) 0.2335(7) 0.8199(3) 0.059(3) Uani 1 1 d . . .
H38A H 0.4042 0.2124 0.8313 0.089 Uiso 1 1 calc R . .
H38B H 0.4814 0.2055 0.7932 0.089 Uiso 1 1 calc R . .
H38C H 0.4707 0.3015 0.8174 0.089 Uiso 1 1 calc R . .
C39 C 0.5754(8) 0.0453(7) 0.8099(3) 0.067(3) Uani 1 1 d . . .
H39A H 0.5854 -0.0219 0.8131 0.100 Uiso 1 1 calc R . .
H39B H 0.6317 0.0706 0.7928 0.100 Uiso 1 1 calc R . .
H39C H 0.5070 0.0572 0.7971 0.100 Uiso 1 1 calc R . .
C40 C 0.9927(5) 0.4490(5) 1.1204(2) 0.0310(15) Uani 1 1 d . . .
C41 C 0.8264(5) 0.6624(5) 1.1555(2) 0.0306(16) Uani 1 1 d . . .
C42 C 0.8433(5) 0.7682(5) 1.1638(2) 0.0293(15) Uani 1 1 d . . .
C43 C 0.7691(6) 0.8294(5) 1.1364(2) 0.0374(16) Uani 1 1 d . . .
H43A H 0.7524 0.7961 1.1110 0.045 Uiso 1 1 calc R . .
H43B H 0.7024 0.8431 1.1508 0.045 Uiso 1 1 calc R . .
C44 C 0.8290(6) 0.9202(6) 1.1273(3) 0.056(2) Uani 1 1 d . . .
H44A H 0.7944 0.9737 1.1408 0.067 Uiso 1 1 calc R . .
H44B H 0.8306 0.9321 1.0978 0.067 Uiso 1 1 calc R . .
C45 C 0.9428(5) 0.9072(5) 1.1438(2) 0.0336(16) Uani 1 1 d . . .
H45A H 0.9462 0.9365 1.1712 0.040 Uiso 1 1 calc R . .
C46 C 0.9593(5) 0.7987(5) 1.1493(2) 0.0303(15) Uani 1 1 d . . .
C47 C 1.0487(7) 0.7781(7) 1.1809(3) 0.058(2) Uani 1 1 d . . .
H47A H 1.1164 0.7994 1.1701 0.088 Uiso 1 1 calc R . .
H47B H 1.0520 0.7110 1.1861 0.088 Uiso 1 1 calc R . .
H47C H 1.0333 0.8111 1.2062 0.088 Uiso 1 1 calc R . .
C48 C 0.9898(6) 0.7526(6) 1.1084(3) 0.046(2) Uani 1 1 d . . .
H48A H 1.0606 0.7730 1.1005 0.069 Uiso 1 1 calc R . .
H48B H 0.9391 0.7710 1.0875 0.069 Uiso 1 1 calc R . .
H48C H 0.9891 0.6847 1.1114 0.069 Uiso 1 1 calc R . .
C49 C 0.8222(6) 0.7879(6) 1.2093(2) 0.0466(19) Uani 1 1 d . . .
H49A H 0.7509 0.7673 1.2163 0.070 Uiso 1 1 calc R . .
H49B H 0.8288 0.8549 1.2145 0.070 Uiso 1 1 calc R . .
H49C H 0.8735 0.7539 1.2258 0.070 Uiso 1 1 calc R . .
C50 C 0.5299(5) 0.5486(5) 0.8825(2) 0.0324(16) Uani 1 1 d . . .
H21 H 0.846(5) 0.5913(19) 1.0606(19) 0.025(18) Uiso 1 1 d D . .
H22 H 0.688(7) 0.402(3) 0.954(2) 0.06(3) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O8 1.993(5) . ?
Ni1 O6 2.016(5) . ?
Ni1 O10 2.029(4) . ?
Ni1 O12 2.038(4) . ?
Ni1 O22 2.078(4) . ?
Ni1 O21 2.083(5) . ?
Ni2 O7 1.990(5) . ?
Ni2 O9 2.056(4) . ?
Ni2 O16 2.072(4) . ?
Ni2 O4 2.078(4) . ?
Ni2 O21 2.080(5) . ?
Ni2 O18 2.119(5) . ?
Ni3 O5 1.996(4) . ?
Ni3 O11 2.022(4) . ?
Ni3 O20 2.044(4) . ?
Ni3 O22 2.072(4) . ?
Ni3 O2 2.080(5) . ?
Ni3 O14 2.143(5) . ?
O1 C6 1.304(9) . ?
O2 C6 1.197(8) . ?
O3 C7 1.315(9) . ?
O4 C7 1.213(9) . ?
O5 C20 1.242(8) . ?
O6 C20 1.259(7) . ?
O7 C11 1.260(7) . ?
O8 C11 1.251(7) . ?
O9 C21 1.266(8) . ?
O10 C21 1.228(8) . ?
O11 C30 1.308(8) . ?
O12 C30 1.219(8) . ?
O13 C31 1.314(9) . ?
O14 C31 1.233(8) . ?
O15 C40 1.250(8) . ?
O16 C40 1.277(8) . ?
O17 C41 1.312(8) . ?
O18 C41 1.199(8) . ?
O19 C50 1.264(8) . ?
O20 C50 1.273(8) . ?
O21 H21 0.84(2) . ?
O22 H22 0.85(2) . ?
C1 C9 1.520(12) . ?
C1 C10 1.528(10) . ?
C1 C2 1.559(10) . ?
C1 C5 1.561(10) . ?
C2 C7 1.514(10) 2_664 ?
C2 C3 1.537(11) . ?
C2 H2A 0.9800 . ?
C3 C4 1.535(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.561(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C8 1.512(12) . ?
C5 C6 1.523(10) . ?
C7 C2 1.514(10) 2_665 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.532(8) . ?
C12 C19 1.534(13) . ?
C12 C16 1.548(11) . ?
C12 C16' 1.560(17) . ?
C12 C13' 1.56(2) . ?
C12 C13 1.576(12) . ?
C13 C14 1.468(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.616(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C18 1.518(11) . ?
C16 C17 1.523(15) . ?
C16 C15 1.528(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C13' C14' 1.70(3) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' C15 1.49(2) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C16' C18 1.344(17) . ?
C16' C17' 1.55(3) . ?
C16' C15 1.660(17) . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C19' C15 1.42(2) . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C15 C30 1.516(8) 4_457 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C25 1.520(9) 4_567 ?
C21 C22 1.546(8) . ?
C22 C29 1.526(13) . ?
C22 C26 1.526(12) . ?
C22 C23 1.587(11) . ?
C23 C24 1.648(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.508(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C20 1.520(9) 4_467 ?
C25 C26 1.563(12) . ?
C25 H25A 0.9800 . ?
C26 C27 1.477(13) . ?
C26 C28 1.542(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C15 1.516(8) 4_557 ?
C31 C32 1.502(10) . ?
C32 C36 1.501(11) . ?
C32 C33 1.568(9) . ?
C32 H32A 0.9800 . ?
C33 C38 1.526(10) . ?
C33 C37 1.534(10) . ?
C33 C34 1.561(10) . ?
C34 C40 1.510(9) 4_457 ?
C34 C35 1.525(10) . ?
C34 C39 1.537(10) . ?
C35 C36 1.526(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C34 1.510(9) 4_557 ?
C41 C42 1.527(10) . ?
C42 C49 1.523(9) . ?
C42 C43 1.542(9) . ?
C42 C46 1.577(9) . ?
C43 C44 1.508(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.524(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C50 1.512(9) 4_567 ?
C45 C46 1.549(10) . ?
C45 H45A 0.9800 . ?
C46 C48 1.522(10) . ?
C46 C47 1.539(10) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C45 1.512(9) 4_467 ?

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
O8 Ni1 O6 178.7(2) . . ?
O8 Ni1 O10 93.3(2) . . ?
O6 Ni1 O10 87.7(2) . . ?
O8 Ni1 O12 87.8(2) . . ?
O6 Ni1 O12 91.1(2) . . ?
O10 Ni1 O12 177.7(2) . . ?
O8 Ni1 O22 83.37(18) . . ?
O6 Ni1 O22 97.38(18) . . ?
O10 Ni1 O22 87.88(19) . . ?
O12 Ni1 O22 90.27(18) . . ?
O8 Ni1 O21 96.62(18) . . ?
O6 Ni1 O21 82.63(18) . . ?
O10 Ni1 O21 92.04(18) . . ?
O12 Ni1 O21 89.82(19) . . ?
O22 Ni1 O21 179.9(2) . . ?
O7 Ni2 O9 94.8(2) . . ?
O7 Ni2 O16 90.29(19) . . ?
O9 Ni2 O16 168.58(17) . . ?
O7 Ni2 O4 89.0(2) . . ?
O9 Ni2 O4 88.65(18) . . ?
O16 Ni2 O4 81.22(18) . . ?
O7 Ni2 O21 93.57(19) . . ?
O9 Ni2 O21 99.31(17) . . ?
O16 Ni2 O21 90.54(17) . . ?
O4 Ni2 O21 171.39(18) . . ?
O7 Ni2 O18 178.01(19) . . ?
O9 Ni2 O18 87.13(19) . . ?
O16 Ni2 O18 87.72(19) . . ?
O4 Ni2 O18 90.63(19) . . ?
O21 Ni2 O18 86.51(18) . . ?
O5 Ni3 O11 94.71(19) . . ?
O5 Ni3 O20 90.44(19) . . ?
O11 Ni3 O20 168.34(18) . . ?
O5 Ni3 O22 94.66(18) . . ?
O11 Ni3 O22 99.16(17) . . ?
O20 Ni3 O22 90.82(18) . . ?
O5 Ni3 O2 88.1(2) . . ?
O11 Ni3 O2 88.85(19) . . ?
O20 Ni3 O2 80.86(18) . . ?
O22 Ni3 O2 171.28(18) . . ?
O5 Ni3 O14 178.05(18) . . ?
O11 Ni3 O14 86.97(18) . . ?
O20 Ni3 O14 87.73(18) . . ?
O22 Ni3 O14 86.04(18) . . ?
O2 Ni3 O14 91.0(2) . . ?
C6 O2 Ni3 133.2(5) . . ?
C7 O4 Ni2 131.4(5) . . ?
C20 O5 Ni3 131.7(4) . . ?
C20 O6 Ni1 134.9(4) . . ?
C11 O7 Ni2 132.6(4) . . ?
C11 O8 Ni1 135.1(4) . . ?
C21 O9 Ni2 130.6(4) . . ?
C21 O10 Ni1 136.9(4) . . ?
C30 O11 Ni3 130.5(4) . . ?
C30 O12 Ni1 136.3(4) . . ?
C31 O14 Ni3 128.5(5) . . ?
C40 O16 Ni2 128.1(4) . . ?
C41 O18 Ni2 130.0(5) . . ?
C50 O20 Ni3 127.2(4) . . ?
Ni2 O21 Ni1 110.62(19) . . ?
Ni2 O21 H21 93(5) . . ?
Ni1 O21 H21 119(4) . . ?
Ni3 O22 Ni1 110.75(19) . . ?
Ni3 O22 H22 124(6) . . ?
Ni1 O22 H22 86(6) . . ?
C9 C1 C10 110.0(7) . . ?
C9 C1 C2 110.5(7) . . ?
C10 C1 C2 112.2(6) . . ?
C9 C1 C5 112.7(7) . . ?
C10 C1 C5 110.8(6) . . ?
C2 C1 C5 100.5(5) . . ?
C7 C2 C3 113.3(6) 2_664 . ?
C7 C2 C1 112.2(6) 2_664 . ?
C3 C2 C1 107.6(6) . . ?
C7 C2 H2A 107.9 2_664 . ?
C3 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C4 C3 C2 105.6(7) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C3 C4 C5 104.9(7) . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C5 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
C8 C5 C6 108.5(7) . . ?
C8 C5 C1 111.9(7) . . ?
C6 C5 C1 112.3(7) . . ?
C8 C5 C4 110.6(8) . . ?
C6 C5 C4 111.1(6) . . ?
C1 C5 C4 102.3(6) . . ?
O2 C6 O1 122.9(6) . . ?
O2 C6 C5 120.8(6) . . ?
O1 C6 C5 116.2(6) . . ?
O4 C7 O3 122.0(7) . . ?
O4 C7 C2 122.9(6) . 2_665 ?
O3 C7 C2 115.1(6) . 2_665 ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C11 O7 125.1(5) . . ?
O8 C11 C12 118.1(6) . . ?
O7 C11 C12 116.7(5) . . ?
C11 C12 C19 107.3(6) . . ?
C11 C12 C16 114.4(6) . . ?
C19 C12 C16 113.3(7) . . ?
C11 C12 C16' 109.0(7) . . ?
C19 C12 C16' 141.2(9) . . ?
C16 C12 C16' 37.2(6) . . ?
C11 C12 C13' 111.2(9) . . ?
C19 C12 C13' 47.0(9) . . ?
C16 C12 C13' 69.8(9) . . ?
C16' C12 C13' 106.0(11) . . ?
C11 C12 C13 114.7(6) . . ?
C19 C12 C13 105.5(7) . . ?
C16 C12 C13 101.4(6) . . ?
C16' C12 C13 70.6(7) . . ?
C13' C12 C13 132.3(10) . . ?
C14 C13 C12 107.8(8) . . ?
C14 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 C15 104.8(8) . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C18 C16 C17 106.5(9) . . ?
C18 C16 C15 113.4(7) . . ?
C17 C16 C15 109.4(8) . . ?
C18 C16 C12 110.2(7) . . ?
C17 C16 C12 113.8(8) . . ?
C15 C16 C12 103.6(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13' C14' 101.8(14) . . ?
C12 C13' H13C 111.4 . . ?
C14' C13' H13C 111.4 . . ?
C12 C13' H13D 111.4 . . ?
C14' C13' H13D 111.4 . . ?
H13C C13' H13D 109.3 . . ?
C15 C14' C13' 103.8(14) . . ?
C15 C14' H14C 111.0 . . ?
C13' C14' H14C 111.0 . . ?
C15 C14' H14D 111.0 . . ?
C13' C14' H14D 111.0 . . ?
H14C C14' H14D 109.0 . . ?
C18 C16' C17' 109.5(15) . . ?
C18 C16' C12 119.9(12) . . ?
C17' C16' C12 106.6(14) . . ?
C18 C16' C15 115.4(11) . . ?
C17' C16' C15 106.8(13) . . ?
C12 C16' C15 97.3(9) . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C15 C19' H19D 109.5 . . ?
C15 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C15 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C19' C15 C14' 119.7(14) . . ?
C19' C15 C30 109.6(11) . 4_457 ?
C14' C15 C30 112.2(9) . 4_457 ?
C19' C15 C16 129.5(12) . . ?
C14' C15 C16 63.8(10) . . ?
C30 C15 C16 114.2(6) 4_457 . ?
C19' C15 C14 30.9(10) . . ?
C14' C15 C14 133.5(10) . . ?
C30 C15 C14 113.0(6) 4_457 . ?
C16 C15 C14 106.0(7) . . ?
C19' C15 C16' 107.7(12) . . ?
C14' C15 C16' 99.4(11) . . ?
C30 C15 C16' 106.9(7) 4_457 . ?
C16 C15 C16' 36.0(6) . . ?
C14 C15 C16' 77.7(7) . . ?
C16' C18 C16 40.0(7) . . ?
C16' C18 H18A 96.4 . . ?
C16 C18 H18A 109.5 . . ?
C16' C18 H18B 146.8 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16' C18 H18C 79.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C20 O6 124.5(6) . . ?
O5 C20 C25 118.6(6) . 4_567 ?
O6 C20 C25 116.9(6) . 4_567 ?
O10 C21 O9 124.7(6) . . ?
O10 C21 C22 116.7(6) . . ?
O9 C21 C22 118.5(6) . . ?
C29 C22 C26 113.7(7) . . ?
C29 C22 C21 109.5(6) . . ?
C26 C22 C21 114.6(6) . . ?
C29 C22 C23 104.0(7) . . ?
C26 C22 C23 100.9(6) . . ?
C21 C22 C23 113.4(6) . . ?
C22 C23 C24 104.6(7) . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C23 101.8(7) . . ?
C25 C24 H24A 111.4 . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C24 C25 C20 115.6(6) . 4_467 ?
C24 C25 C26 110.4(7) . . ?
C20 C25 C26 112.5(6) 4_467 . ?
C24 C25 H25A 105.9 . . ?
C20 C25 H25A 105.9 4_467 . ?
C26 C25 H25A 105.9 . . ?
C27 C26 C22 116.1(8) . . ?
C27 C26 C28 101.7(9) . . ?
C22 C26 C28 112.5(9) . . ?
C27 C26 C25 114.6(8) . . ?
C22 C26 C25 103.1(7) . . ?
C28 C26 C25 109.0(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12 C30 O11 123.8(5) . . ?
O12 C30 C15 120.4(6) . 4_557 ?
O11 C30 C15 115.8(5) . 4_557 ?
O14 C31 O13 123.3(7) . . ?
O14 C31 C32 121.9(7) . . ?
O13 C31 C32 114.8(6) . . ?
C36 C32 C31 115.5(6) . . ?
C36 C32 C33 105.9(6) . . ?
C31 C32 C33 111.0(6) . . ?
C36 C32 H32A 108.1 . . ?
C31 C32 H32A 108.1 . . ?
C33 C32 H32A 108.1 . . ?
C38 C33 C37 108.1(7) . . ?
C38 C33 C34 114.7(6) . . ?
C37 C33 C34 109.5(6) . . ?
C38 C33 C32 114.1(6) . . ?
C37 C33 C32 109.0(6) . . ?
C34 C33 C32 101.3(5) . . ?
C40 C34 C35 113.2(6) 4_457 . ?
C40 C34 C39 109.1(6) 4_457 . ?
C35 C34 C39 110.1(7) . . ?
C40 C34 C33 110.7(6) 4_457 . ?
C35 C34 C33 102.6(6) . . ?
C39 C34 C33 111.0(7) . . ?
C34 C35 C36 106.5(6) . . ?
C34 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C32 C36 C35 107.1(6) . . ?
C32 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C32 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 O16 122.3(6) . . ?
O15 C40 C34 119.9(6) . 4_557 ?
O16 C40 C34 117.8(6) . 4_557 ?
O18 C41 O17 122.9(7) . . ?
O18 C41 C42 123.2(6) . . ?
O17 C41 C42 113.9(6) . . ?
C49 C42 C41 108.9(6) . . ?
C49 C42 C43 110.6(6) . . ?
C41 C42 C43 111.1(6) . . ?
C49 C42 C46 113.5(6) . . ?
C41 C42 C46 109.8(6) . . ?
C43 C42 C46 102.9(5) . . ?
C44 C43 C42 106.8(6) . . ?
C44 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 C45 106.7(6) . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C50 C45 C44 114.7(6) 4_567 . ?
C50 C45 C46 112.0(6) 4_567 . ?
C44 C45 C46 106.4(6) . . ?
C50 C45 H45A 107.8 4_567 . ?
C44 C45 H45A 107.8 . . ?
C46 C45 H45A 107.8 . . ?
C48 C46 C47 108.6(7) . . ?
C48 C46 C45 110.7(6) . . ?
C47 C46 C45 110.9(6) . . ?
C48 C46 C42 111.9(6) . . ?
C47 C46 C42 114.2(6) . . ?
C45 C46 C42 100.4(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C42 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O19 C50 O20 123.5(6) . . ?
O19 C50 C45 120.4(6) . 4_467 ?
O20 C50 C45 116.1(6) . 4_467 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.103
