# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_UPC-H5
_database_code_depnum_ccdc_archive 'CCDC 1976307'
loop_
_audit_author_name
_audit_author_address
'yijie Wang'
;China University of Petroleum (East China)
China
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        UPC-H5
_chemical_formula_moiety         
'C44 H28 N4 Ni O12 P4, 4(C2 H8 N), 4(H2 O), C3 H7 N O'
_chemical_formula_sum            'C55 H75 N9 Ni O17 P4'
_chemical_formula_weight         1316.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4362(4)
_cell_length_b                   15.4540(5)
_cell_length_c                   19.9620(8)
_cell_angle_alpha                82.370(3)
_cell_angle_beta                 79.379(3)
_cell_angle_gamma                84.353(3)
_cell_volume                     3127.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6718
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.4030
_cell_measurement_theta_min      4.3240
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22223
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.529
_diffrn_reflns_theta_min         3.461
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8412
_reflns_number_total             11630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11630
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      16.766
_refine_ls_shift/su_max          1.468
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1207P)²+2.7024P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2156
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N5-H5B = N5-H5C = N6_$1-H6A_$1 = N6_$1-H6B_$1 = N7_$2-H7A_$2 = N7_$2-H7B_$2 =
 N8_$3-H8B_$3 = N8_$3-H8C_$3
 0.9 with sigma of 0.01
 O2W-H2WA = O2W-H2WB = O3W_$4-H3WB_$4 = O3W_$4-H3WA_$4
 0.86 with sigma of 0.01
 O3-H3 = O5-H5 = O8-H8 = O10-H10
 0.9 with sigma of 0.01
 O4-O3
 2.1 with sigma of 0.01
 C53-C54
 2.5 with sigma of 0.01
 C53-N9
 1.43 with sigma of 0.01
 N9-C55
 1.43 with sigma of 0.01
 N9-C54
 1.43 with sigma of 0.01
 C55-C54
 2.4 with sigma of 0.01
 C53-O13
 2.8 with sigma of 0.01
3.a Free rotating group:
 O1W(H1WA,H1WB), O14(H14A,H14B)
3.b Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C34(H34), C33(H33), C24(H24), C22(H22), C21(H21), C18(H18),
 C17(H17), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C11(H11),
 C10(H10A), C9(H9), C8(H8A), C7(H7), C6(H6), C5(H5A), C4(H4), C3(H3A), C2(H2),
 C1(H1), C55(H55)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72705(7) 0.02340(4) 0.06285(3) 0.0335(2) Uani 1 1 d . . . . .
N4 N 0.7240(3) 0.0236(2) 0.15992(15) 0.0306(7) Uani 1 1 d . . . . .
P1 P 1.13589(11) -0.24533(7) 0.42765(5) 0.0345(3) Uani 1 1 d . . . . .
N3 N 0.6066(3) 0.1272(2) 0.06322(16) 0.0320(7) Uani 1 1 d . . . . .
P2 P 0.30134(10) 0.39668(7) -0.26002(5) 0.0348(3) Uani 1 1 d . . . . .
N2 N 0.8673(3) -0.0701(2) 0.05877(16) 0.0302(7) Uani 1 1 d . . . . .
P4 P 0.25094(10) 0.34585(7) 0.41420(5) 0.0326(2) Uani 1 1 d . . . . .
O9 O 1.0202(3) -0.32351(18) -0.32958(14) 0.0384(7) Uani 1 1 d . . . . .
P3 P 1.06802(10) -0.36824(6) -0.26543(5) 0.0310(2) Uani 1 1 d . . . . .
N1 N 0.7098(3) 0.0123(2) -0.03015(15) 0.0297(7) Uani 1 1 d . . . . .
O3 O 1.0464(3) -0.31879(18) 0.46503(15) 0.0386(7) Uani 1 1 d D . . . .
O8 O 1.2200(3) -0.37353(18) -0.27746(15) 0.0373(6) Uani 1 1 d D . . . .
O12 O 0.3329(3) 0.40841(19) 0.43512(14) 0.0376(6) Uani 1 1 d . . . . .
O6 O 0.3289(3) 0.3636(2) -0.32909(15) 0.0468(8) Uani 1 1 d . . . . .
O11 O 0.1821(3) 0.28257(19) 0.47006(14) 0.0403(7) Uani 1 1 d . . . . .
O7 O 1.0157(3) -0.45693(18) -0.24046(14) 0.0376(6) Uani 1 1 d . . . . .
O5 O 0.1512(3) 0.39633(19) -0.23007(17) 0.0433(7) Uani 1 1 d D . . . .
C44 C 0.6299(4) 0.0643(3) -0.07032(19) 0.0316(8) Uani 1 1 d . . . . .
O2 O 1.2735(3) -0.28584(19) 0.41423(15) 0.0411(7) Uani 1 1 d . . . . .
O1 O 1.1167(3) -0.16647(19) 0.46663(15) 0.0454(8) Uani 1 1 d . . . . .
O10 O 0.1483(3) 0.40338(18) 0.37463(15) 0.0370(6) Uani 1 1 d D . . . .
N5 N 0.7288(4) -0.4735(2) 0.44122(17) 0.0364(8) Uani 1 1 d D . . . .
C43 C 0.7623(4) -0.0547(3) -0.06788(19) 0.0318(8) Uani 1 1 d . . . . .
C42 C 0.4998(4) 0.2002(3) -0.1080(2) 0.0342(9) Uani 1 1 d . . . . .
C41 C 0.4873(4) 0.1961(3) 0.24149(19) 0.0329(9) Uani 1 1 d . . . . .
C40 C 0.3758(4) 0.3174(3) -0.2015(2) 0.0324(8) Uani 1 1 d . . . . .
O4 O 0.3484(3) 0.48519(19) -0.25793(16) 0.0440(7) Uani 1 1 d D . . . .
C39 C 0.3496(4) 0.2835(3) 0.35021(19) 0.0342(9) Uani 1 1 d . . . . .
C38 C 0.8003(4) -0.0307(2) 0.20105(19) 0.0335(9) Uani 1 1 d . . . . .
C37 C 0.9194(4) -0.1785(3) -0.1039(2) 0.0340(9) Uani 1 1 d . . . . .
C36 C 0.6263(4) 0.0245(3) -0.1311(2) 0.0355(9) Uani 1 1 d . . . . .
H36 H 0.5779 0.0458 -0.1653 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6421(4) 0.0729(3) 0.2044(2) 0.0327(8) Uani 1 1 d . . . . .
C34 C 0.7612(4) -0.0160(3) 0.2713(2) 0.0375(9) Uani 1 1 d . . . . .
H34 H 0.7974 -0.0445 0.3083 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4657(4) 0.3128(3) 0.3124(2) 0.0378(9) Uani 1 1 d . . . . .
H33 H 0.4986 0.3618 0.3235 0.045 Uiso 1 1 calc R U . . .
C32 C 0.5567(4) 0.1742(3) 0.1176(2) 0.0347(9) Uani 1 1 d . . . . .
C31 C 1.0812(4) -0.2085(3) 0.3475(2) 0.0351(9) Uani 1 1 d . . . . .
C30 C 0.9061(4) -0.0871(3) 0.17730(19) 0.0328(8) Uani 1 1 d . . . . .
C29 C 0.9197(4) -0.1160(3) 0.0047(2) 0.0334(9) Uani 1 1 d . . . . .
C45 C 0.6589(5) -0.5532(3) 0.4435(2) 0.0441(10) Uani 1 1 d . . . . .
H45A H 0.5664 -0.5380 0.4502 0.066 Uiso 1 1 calc R U . . .
H45B H 0.6793 -0.5952 0.4807 0.066 Uiso 1 1 calc R U . . .
H45C H 0.6859 -0.5780 0.4010 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5633(4) 0.1466(3) 0.1856(2) 0.0334(9) Uani 1 1 d . . . . .
C27 C 0.8658(4) -0.1143(2) -0.05448(19) 0.0313(8) Uani 1 1 d . . . . .
C46 C 0.8715(4) -0.4914(3) 0.4312(2) 0.0419(10) Uani 1 1 d . . . . .
H46A H 0.9118 -0.4379 0.4301 0.063 Uiso 1 1 calc R U . . .
H46B H 0.9013 -0.5154 0.3885 0.063 Uiso 1 1 calc R U . . .
H46C H 0.8945 -0.5325 0.4683 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9783(4) -0.1348(3) 0.2312(2) 0.0380(10) Uani 1 1 d . . . . .
C25 C 0.5666(4) 0.1446(3) -0.05564(19) 0.0320(8) Uani 1 1 d . . . . .
C24 C 0.5098(4) 0.2953(3) -0.2150(2) 0.0373(9) Uani 1 1 d . . . . .
H24 H 0.5593 0.3203 -0.2552 0.045 Uiso 1 1 calc R U . . .
N6 N 0.8787(5) 0.1761(3) 0.3994(2) 0.0507(10) Uani 1 1 d . . . . .
C23 C 0.9395(4) -0.1032(3) 0.1099(2) 0.0346(9) Uani 1 1 d . . . . .
C22 C 1.0793(4) -0.2229(3) -0.1980(2) 0.0425(10) Uani 1 1 d . . . . .
H22 H 1.1559 -0.2128 -0.2291 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3043(4) 0.2768(3) -0.1410(2) 0.0386(9) Uani 1 1 d . . . . .
H21 H 0.2141 0.2885 -0.1314 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5614(4) 0.1749(2) 0.0069(2) 0.0332(9) Uani 1 1 d . . . . .
N7 N 0.5133(4) -0.2304(3) 0.3832(2) 0.0470(9) Uani 1 1 d . . . . .
C19 C 1.0143(4) -0.2972(2) -0.19958(19) 0.0322(8) Uani 1 1 d . . . . .
C18 C 1.0296(4) -0.1732(3) 0.0198(2) 0.0408(10) Uani 1 1 d . . . . .
H18 H 1.0823 -0.2094 -0.0094 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3654(4) 0.2202(3) -0.0956(2) 0.0392(10) Uani 1 1 d . . . . .
H17 H 0.3157 0.1945 -0.0557 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3746(5) 0.1652(3) 0.2805(2) 0.0472(11) Uani 1 1 d . . . . .
H16 H 0.3440 0.1146 0.2707 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5714(4) 0.2365(3) -0.1696(2) 0.0355(9) Uani 1 1 d . . . . .
H15 H 0.6606 0.2214 -0.1804 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7059(4) -0.0491(3) -0.1294(2) 0.0354(9) Uani 1 1 d . . . . .
H14 H 0.7217 -0.0889 -0.1616 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4949(5) 0.2554(3) 0.0260(2) 0.0420(10) Uani 1 1 d . . . . .
H13 H 0.4617 0.3005 -0.0032 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3061(5) 0.2083(3) 0.3341(2) 0.0459(11) Uani 1 1 d . . . . .
H12 H 0.2298 0.1866 0.3596 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6622(4) 0.0467(3) 0.2739(2) 0.0382(9) Uani 1 1 d . . . . .
H11 H 0.6156 0.0690 0.3131 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5331(4) 0.2702(3) 0.2586(2) 0.0390(9) Uani 1 1 d . . . . .
H10A H 0.6101 0.2914 0.2334 0.047 Uiso 1 1 calc R U . . .
C9 C 1.0423(5) -0.1644(3) 0.0847(2) 0.0426(10) Uani 1 1 d . . . . .
H9 H 1.1061 -0.1929 0.1084 0.051 Uiso 1 1 calc R U . . .
C8 C 1.0793(5) -0.0986(4) 0.2499(3) 0.0579(14) Uani 1 1 d . . . . .
H8A H 1.1137 -0.0491 0.2238 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4890(5) 0.2544(3) 0.0942(2) 0.0426(10) Uani 1 1 d . . . . .
H7 H 0.4486 0.2976 0.1210 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8581(5) -0.2540(3) -0.1030(3) 0.0520(12) Uani 1 1 d . . . . .
H6 H 0.7847 -0.2660 -0.0700 0.062 Uiso 1 1 calc R U . . .
C5 C 1.0325(5) -0.1647(3) -0.1515(2) 0.0423(10) Uani 1 1 d . . . . .
H5A H 1.0770 -0.1154 -0.1519 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9821(6) -0.2463(3) 0.3268(3) 0.0660(17) Uani 1 1 d . . . . .
H4 H 0.9485 -0.2966 0.3520 0.079 Uiso 1 1 calc R U . . .
C3 C 0.9043(5) -0.3118(3) -0.1505(3) 0.0501(12) Uani 1 1 d . . . . .
H3A H 0.8605 -0.3616 -0.1494 0.060 Uiso 1 1 calc R U . . .
C2 C 0.9329(7) -0.2095(3) 0.2685(3) 0.0689(18) Uani 1 1 d . . . . .
H2 H 0.8677 -0.2363 0.2546 0.083 Uiso 1 1 calc R U . . .
C1 C 1.1305(5) -0.1353(4) 0.3076(3) 0.0603(15) Uani 1 1 d . . . . .
H1 H 1.1992 -0.1101 0.3196 0.072 Uiso 1 1 calc R U . . .
C47 C 0.7387(6) 0.1895(4) 0.3961(3) 0.0608(14) Uani 1 1 d . . . . .
H47A H 0.7038 0.2436 0.4133 0.091 Uiso 1 1 calc R U . . .
H47B H 0.6940 0.1420 0.4234 0.091 Uiso 1 1 calc R U . . .
H47C H 0.7268 0.1917 0.3493 0.091 Uiso 1 1 calc R U . . .
C48 C 0.9421(6) 0.0947(3) 0.3738(3) 0.0648(15) Uani 1 1 d . . . . .
H48A H 1.0330 0.0901 0.3774 0.097 Uiso 1 1 calc R U . . .
H48B H 0.9335 0.0953 0.3267 0.097 Uiso 1 1 calc R U . . .
H48C H 0.9010 0.0454 0.4007 0.097 Uiso 1 1 calc R U . . .
C49 C 0.5117(6) -0.1507(3) 0.3340(3) 0.0725(17) Uani 1 1 d . . . . .
H49A H 0.4746 -0.1617 0.2957 0.109 Uiso 1 1 calc R U . . .
H49B H 0.5995 -0.1341 0.3182 0.109 Uiso 1 1 calc R U . . .
H49C H 0.4600 -0.1041 0.3560 0.109 Uiso 1 1 calc R U . . .
C50 C 0.5681(7) -0.2212(5) 0.4453(4) 0.086(2) Uani 1 1 d . . . . .
H50A H 0.5654 -0.2756 0.4748 0.129 Uiso 1 1 calc R U . . .
H50B H 0.5172 -0.1760 0.4693 0.129 Uiso 1 1 calc R U . . .
H50C H 0.6569 -0.2061 0.4319 0.129 Uiso 1 1 calc R U . . .
O1W O 0.3145(4) -0.4311(2) 0.34671(16) 0.0542(9) Uani 1 1 d G . . . .
H1WA H 0.3206 -0.4781 0.3737 0.081 Uiso 1 1 d G U . . .
H1WB H 0.2963 -0.3909 0.3729 0.081 Uiso 1 1 d G U . . .
N8 N 0.7874(4) 0.4694(3) -0.2389(2) 0.0509(10) Uani 1 1 d . . . . .
O2W O 0.8459(5) -0.1047(3) 0.4898(3) 0.0771(12) Uani 1 1 d D . . . .
O3W O 0.2924(5) -0.0335(3) 0.4459(3) 0.1003(18) Uani 1 1 d . . . . .
O13 O 0.6827(6) 0.5534(4) -0.0447(3) 0.1104(19) Uani 1 1 d D . . . .
C51 C 0.6747(6) 0.5204(4) -0.2063(3) 0.0651(15) Uani 1 1 d . . . . .
H51A H 0.6561 0.5717 -0.2367 0.098 Uiso 1 1 calc R U . . .
H51B H 0.6928 0.5375 -0.1646 0.098 Uiso 1 1 calc R U . . .
H51C H 0.6006 0.4857 -0.1958 0.098 Uiso 1 1 calc R U . . .
N9 N 0.7579(7) 0.4701(4) 0.0442(3) 0.099(2) Uani 1 1 d D . . . .
C52 C 0.8239(7) 0.3881(4) -0.1948(4) 0.095(3) Uani 1 1 d . . . . .
H52A H 0.8993 0.3574 -0.2187 0.142 Uiso 1 1 calc R U . . .
H52B H 0.7523 0.3513 -0.1843 0.142 Uiso 1 1 calc R U . . .
H52C H 0.8435 0.4036 -0.1529 0.142 Uiso 1 1 calc R U . . .
C55 C 0.6836(13) 0.5012(8) -0.0007(6) 0.178(6) Uani 1 1 d D . . . .
H55 H 0.6091 0.4705 0.0062 0.213 Uiso 1 1 calc R U . . .
C54 C 0.7325(19) 0.4024(12) 0.0989(8) 0.305(13) Uani 1 1 d D . . . .
H54A H 0.8036 0.3940 0.1241 0.458 Uiso 1 1 calc R U . . .
H54B H 0.7237 0.3492 0.0808 0.458 Uiso 1 1 calc R U . . .
H54C H 0.6530 0.4182 0.1288 0.458 Uiso 1 1 calc R U . . .
C53 C 0.8584(17) 0.5289(10) 0.0481(10) 0.41(2) Uani 1 1 d D . . . .
H53A H 0.9081 0.5037 0.0828 0.614 Uiso 1 1 calc R U . . .
H53B H 0.8170 0.5846 0.0595 0.614 Uiso 1 1 calc R U . . .
H53C H 0.9155 0.5367 0.0045 0.614 Uiso 1 1 calc R U . . .
H5B H 0.700(4) -0.452(3) 0.4813(12) 0.035(11) Uiso 1 1 d D . . . .
H8B H 0.856(3) 0.503(3) -0.252(3) 0.063(17) Uiso 1 1 d . . . . .
H7A H 0.558(4) -0.273(2) 0.360(2) 0.053(15) Uiso 1 1 d . . . . .
H6A H 0.873(5) 0.174(4) 0.4450(7) 0.066(17) Uiso 1 1 d . . . . .
H7B H 0.431(2) -0.248(3) 0.394(3) 0.058(16) Uiso 1 1 d . . . . .
H8C H 0.772(6) 0.452(4) -0.2779(17) 0.075(19) Uiso 1 1 d . . . . .
H5C H 0.709(4) -0.432(2) 0.4081(17) 0.044(13) Uiso 1 1 d D . . . .
H3WA H 0.246(8) 0.014(3) 0.455(5) 0.15(4) Uiso 1 1 d . . . . .
H2WA H 0.9298(12) -0.113(5) 0.481(4) 0.09(2) Uiso 1 1 d D . . . .
H3 H 0.970(3) -0.306(4) 0.493(3) 0.09(2) Uiso 1 1 d D . . . .
H10 H 0.092(5) 0.368(3) 0.365(3) 0.075(19) Uiso 1 1 d D . . . .
H2WB H 0.802(7) -0.146(4) 0.514(4) 0.11(3) Uiso 1 1 d D . . . .
H8 H 1.260(6) -0.4271(19) -0.270(3) 0.09(2) Uiso 1 1 d D . . . .
H5 H 0.104(5) 0.4481(19) -0.226(3) 0.076(19) Uiso 1 1 d D . . . .
H6B H 0.925(4) 0.220(2) 0.376(2) 0.045(13) Uiso 1 1 d . . . . .
H3WB H 0.236(8) -0.071(5) 0.446(5) 0.16(4) Uiso 1 1 d . . . . .
O14 O 0.5400(16) 0.019(2) 0.4499(11) 0.356(9) Uani 1 1 d G . . . .
H14A H 0.5855 0.0199 0.4100 0.534 Uiso 1 1 d G U . . .
H14B H 0.5761 0.0479 0.4741 0.534 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4 1.932(3) . ?
Ni1 N3 1.939(3) . ?
Ni1 N2 1.951(3) . ?
Ni1 N1 1.929(3) . ?
N4 C38 1.392(5) . ?
N4 C35 1.369(5) . ?
P1 O3 1.564(3) . ?
P1 O2 1.500(3) . ?
P1 O1 1.509(3) . ?
P1 C31 1.800(4) . ?
N3 C32 1.379(5) . ?
N3 C20 1.392(5) . ?
P2 O6 1.502(3) . ?
P2 O5 1.571(3) . ?
P2 C40 1.800(4) . ?
P2 O4 1.506(3) . ?
N2 C29 1.370(5) . ?
N2 C23 1.393(5) . ?
P4 O12 1.498(3) . ?
P4 O11 1.506(3) . ?
P4 O10 1.581(3) . ?
P4 C39 1.808(4) . ?
O9 P3 1.516(3) . ?
P3 O8 1.555(3) . ?
P3 O7 1.513(3) . ?
P3 C19 1.799(4) . ?
N1 C44 1.388(5) . ?
N1 C43 1.373(5) . ?
O3 H3 0.899(10) . ?
O8 H8 0.899(10) . ?
O5 H5 0.900(10) . ?
C44 C36 1.439(5) . ?
C44 C25 1.388(5) . ?
O10 H10 0.898(10) . ?
N5 C45 1.483(6) . ?
N5 C46 1.469(5) . ?
N5 H5B 0.896(10) . ?
N5 H5C 0.899(10) . ?
C43 C27 1.389(5) . ?
C43 C14 1.445(5) . ?
C42 C25 1.493(5) . ?
C42 C17 1.390(6) . ?
C42 C15 1.396(6) . ?
C41 C28 1.496(5) . ?
C41 C16 1.375(6) . ?
C41 C10 1.389(6) . ?
C40 C24 1.392(6) . ?
C40 C21 1.402(6) . ?
C39 C33 1.387(6) . ?
C39 C12 1.384(6) . ?
C38 C34 1.428(5) . ?
C38 C30 1.388(6) . ?
C37 C27 1.490(5) . ?
C37 C6 1.382(6) . ?
C37 C5 1.386(6) . ?
C36 H36 0.9300 . ?
C36 C14 1.341(6) . ?
C35 C28 1.389(6) . ?
C35 C11 1.439(5) . ?
C34 H34 0.9300 . ?
C34 C11 1.344(6) . ?
C33 H33 0.9300 . ?
C33 C10 1.379(6) . ?
C32 C28 1.381(5) . ?
C32 C7 1.430(6) . ?
C31 C4 1.387(6) . ?
C31 C1 1.379(6) . ?
C30 C26 1.499(5) . ?
C30 C23 1.376(5) . ?
C29 C27 1.394(5) . ?
C29 C18 1.430(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C26 C8 1.372(7) . ?
C26 C2 1.365(7) . ?
C25 C20 1.379(5) . ?
C24 H24 0.9300 . ?
C24 C15 1.393(5) . ?
N6 C47 1.468(7) . ?
N6 C48 1.471(7) . ?
N6 H6A 0.899(10) . ?
N6 H6B 0.899(10) . ?
C23 C9 1.423(6) . ?
C22 H22 0.9300 . ?
C22 C19 1.397(6) . ?
C22 C5 1.370(6) . ?
C21 H21 0.9300 . ?
C21 C17 1.373(6) . ?
C20 C13 1.427(5) . ?
N7 C49 1.472(7) . ?
N7 C50 1.485(7) . ?
N7 H7A 0.903(10) . ?
N7 H7B 0.907(10) . ?
C19 C3 1.380(6) . ?
C18 H18 0.9300 . ?
C18 C9 1.352(6) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C16 C12 1.383(6) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C13 C7 1.350(6) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C10 H10A 0.9300 . ?
C9 H9 0.9300 . ?
C8 H8A 0.9300 . ?
C8 C1 1.389(6) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C6 C3 1.378(6) . ?
C5 H5A 0.9300 . ?
C4 H4 0.9300 . ?
C4 C2 1.389(6) . ?
C3 H3A 0.9300 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
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 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O1W H1WA 0.8493 . ?
O1W H1WB 0.8494 . ?
N8 C51 1.449(7) . ?
N8 C52 1.494(7) . ?
N8 H8B 0.902(10) . ?
N8 H8C 0.903(10) . ?
O2W H2WA 0.861(10) . ?
O2W H2WB 0.860(10) . ?
O3W H3WA 0.862(11) . ?
O3W H3WB 0.861(10) . ?
O13 C55 1.112(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
N9 C55 1.306(7) . ?
N9 C54 1.414(7) . ?
N9 C53 1.472(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C55 H55 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O14 H14A 0.8498 . ?
O14 H14B 0.8500 . ?

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 Ni1 N3 89.75(13) . . ?
N4 Ni1 N2 90.77(13) . . ?
N3 Ni1 N2 172.13(14) . . ?
N1 Ni1 N4 171.76(14) . . ?
N1 Ni1 N3 90.53(13) . . ?
N1 Ni1 N2 90.08(13) . . ?
C38 N4 Ni1 127.3(3) . . ?
C35 N4 Ni1 128.1(3) . . ?
C35 N4 C38 104.5(3) . . ?
O3 P1 C31 106.55(18) . . ?
O2 P1 O3 107.65(17) . . ?
O2 P1 O1 115.28(19) . . ?
O2 P1 C31 109.79(18) . . ?
O1 P1 O3 111.46(17) . . ?
O1 P1 C31 105.78(18) . . ?
C32 N3 Ni1 127.7(3) . . ?
C32 N3 C20 105.1(3) . . ?
C20 N3 Ni1 126.9(3) . . ?
O6 P2 O5 109.88(18) . . ?
O6 P2 C40 107.81(17) . . ?
O6 P2 O4 115.59(19) . . ?
O5 P2 C40 103.78(18) . . ?
O4 P2 O5 110.09(17) . . ?
O4 P2 C40 109.00(18) . . ?
C29 N2 Ni1 128.0(3) . . ?
C29 N2 C23 104.5(3) . . ?
C23 N2 Ni1 127.4(3) . . ?
O12 P4 O11 117.31(17) . . ?
O12 P4 O10 106.52(16) . . ?
O12 P4 C39 109.58(18) . . ?
O11 P4 O10 110.19(17) . . ?
O11 P4 C39 108.16(18) . . ?
O10 P4 C39 104.32(17) . . ?
O9 P3 O8 109.54(17) . . ?
O9 P3 C19 106.86(17) . . ?
O8 P3 C19 105.75(18) . . ?
O7 P3 O9 113.69(16) . . ?
O7 P3 O8 111.80(16) . . ?
O7 P3 C19 108.77(18) . . ?
C44 N1 Ni1 127.6(3) . . ?
C43 N1 Ni1 127.0(3) . . ?
C43 N1 C44 105.0(3) . . ?
P1 O3 H3 122(4) . . ?
P3 O8 H8 116(4) . . ?
P2 O5 H5 118(4) . . ?
N1 C44 C36 110.0(3) . . ?
C25 C44 N1 125.2(3) . . ?
C25 C44 C36 124.7(3) . . ?
P4 O10 H10 109(4) . . ?
C45 N5 H5B 107(3) . . ?
C45 N5 H5C 112(3) . . ?
C46 N5 C45 112.8(3) . . ?
C46 N5 H5B 110(3) . . ?
C46 N5 H5C 109(3) . . ?
H5B N5 H5C 107(4) . . ?
N1 C43 C27 125.9(3) . . ?
N1 C43 C14 110.5(3) . . ?
C27 C43 C14 123.3(4) . . ?
C17 C42 C25 121.0(4) . . ?
C17 C42 C15 118.2(4) . . ?
C15 C42 C25 120.8(4) . . ?
C16 C41 C28 120.3(4) . . ?
C16 C41 C10 118.3(4) . . ?
C10 C41 C28 121.2(4) . . ?
C24 C40 P2 119.9(3) . . ?
C24 C40 C21 117.5(3) . . ?
C21 C40 P2 122.6(3) . . ?
C33 C39 P4 121.2(3) . . ?
C12 C39 P4 120.6(3) . . ?
C12 C39 C33 118.1(4) . . ?
N4 C38 C34 110.6(3) . . ?
C30 C38 N4 125.3(3) . . ?
C30 C38 C34 124.0(4) . . ?
C6 C37 C27 120.6(4) . . ?
C6 C37 C5 118.3(4) . . ?
C5 C37 C27 121.1(4) . . ?
C44 C36 H36 126.3 . . ?
C14 C36 C44 107.4(3) . . ?
C14 C36 H36 126.3 . . ?
N4 C35 C28 125.4(4) . . ?
N4 C35 C11 110.9(3) . . ?
C28 C35 C11 123.1(4) . . ?
C38 C34 H34 126.5 . . ?
C11 C34 C38 107.0(3) . . ?
C11 C34 H34 126.5 . . ?
C39 C33 H33 119.5 . . ?
C10 C33 C39 120.9(4) . . ?
C10 C33 H33 119.5 . . ?
N3 C32 C28 125.5(4) . . ?
N3 C32 C7 110.3(3) . . ?
C28 C32 C7 124.0(4) . . ?
C4 C31 P1 122.3(3) . . ?
C1 C31 P1 119.4(3) . . ?
C1 C31 C4 118.0(4) . . ?
C38 C30 C26 115.4(3) . . ?
C23 C30 C38 123.4(4) . . ?
C23 C30 C26 121.1(4) . . ?
N2 C29 C27 124.8(4) . . ?
N2 C29 C18 110.9(3) . . ?
C27 C29 C18 123.9(4) . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C35 C28 C41 117.8(3) . . ?
C32 C28 C41 120.9(4) . . ?
C32 C28 C35 121.3(4) . . ?
C43 C27 C37 119.3(3) . . ?
C43 C27 C29 121.4(4) . . ?
C29 C27 C37 119.2(3) . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C8 C26 C30 120.8(4) . . ?
C2 C26 C30 119.8(4) . . ?
C2 C26 C8 118.8(4) . . ?
C44 C25 C42 119.8(3) . . ?
C20 C25 C44 122.0(3) . . ?
C20 C25 C42 118.2(3) . . ?
C40 C24 H24 119.3 . . ?
C40 C24 C15 121.4(4) . . ?
C15 C24 H24 119.3 . . ?
C47 N6 C48 113.9(4) . . ?
C47 N6 H6A 98(4) . . ?
C47 N6 H6B 113(3) . . ?
C48 N6 H6A 112(4) . . ?
C48 N6 H6B 107(3) . . ?
H6A N6 H6B 113(5) . . ?
N2 C23 C9 110.4(3) . . ?
C30 C23 N2 124.4(4) . . ?
C30 C23 C9 124.8(4) . . ?
C19 C22 H22 119.3 . . ?
C5 C22 H22 119.3 . . ?
C5 C22 C19 121.3(4) . . ?
C40 C21 H21 119.5 . . ?
C17 C21 C40 121.1(4) . . ?
C17 C21 H21 119.5 . . ?
N3 C20 C13 109.6(3) . . ?
C25 C20 N3 125.1(3) . . ?
C25 C20 C13 124.9(4) . . ?
C49 N7 C50 114.5(5) . . ?
C49 N7 H7A 106(3) . . ?
C49 N7 H7B 108(3) . . ?
C50 N7 H7A 112(3) . . ?
C50 N7 H7B 112(3) . . ?
H7A N7 H7B 103(5) . . ?
C22 C19 P3 121.1(3) . . ?
C3 C19 P3 121.5(3) . . ?
C3 C19 C22 117.3(4) . . ?
C29 C18 H18 126.6 . . ?
C9 C18 C29 106.9(4) . . ?
C9 C18 H18 126.6 . . ?
C42 C17 H17 119.3 . . ?
C21 C17 C42 121.4(4) . . ?
C21 C17 H17 119.3 . . ?
C41 C16 H16 119.5 . . ?
C41 C16 C12 121.0(4) . . ?
C12 C16 H16 119.5 . . ?
C42 C15 H15 119.9 . . ?
C24 C15 C42 120.3(4) . . ?
C24 C15 H15 119.9 . . ?
C43 C14 H14 126.6 . . ?
C36 C14 C43 106.9(3) . . ?
C36 C14 H14 126.6 . . ?
C20 C13 H13 126.2 . . ?
C7 C13 C20 107.6(4) . . ?
C7 C13 H13 126.2 . . ?
C39 C12 H12 119.6 . . ?
C16 C12 C39 120.9(4) . . ?
C16 C12 H12 119.6 . . ?
C35 C11 H11 126.5 . . ?
C34 C11 C35 106.9(4) . . ?
C34 C11 H11 126.5 . . ?
C41 C10 H10A 119.6 . . ?
C33 C10 C41 120.7(4) . . ?
C33 C10 H10A 119.6 . . ?
C23 C9 H9 126.5 . . ?
C18 C9 C23 107.1(4) . . ?
C18 C9 H9 126.5 . . ?
C26 C8 H8A 119.8 . . ?
C26 C8 C1 120.5(5) . . ?
C1 C8 H8A 119.8 . . ?
C32 C7 H7 126.5 . . ?
C13 C7 C32 107.0(4) . . ?
C13 C7 H7 126.5 . . ?
C37 C6 H6 119.6 . . ?
C3 C6 C37 120.8(4) . . ?
C3 C6 H6 119.6 . . ?
C37 C5 H5A 119.6 . . ?
C22 C5 C37 120.8(4) . . ?
C22 C5 H5A 119.6 . . ?
C31 C4 H4 119.8 . . ?
C31 C4 C2 120.3(5) . . ?
C2 C4 H4 119.8 . . ?
C19 C3 H3A 119.3 . . ?
C6 C3 C19 121.5(4) . . ?
C6 C3 H3A 119.3 . . ?
C26 C2 C4 121.2(5) . . ?
C26 C2 H2 119.4 . . ?
C4 C2 H2 119.4 . . ?
C31 C1 C8 121.0(5) . . ?
C31 C1 H1 119.5 . . ?
C8 C1 H1 119.5 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 H50A 109.5 . . ?
N7 C50 H50B 109.5 . . ?
N7 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H1WA O1W H1WB 104.7 . . ?
C51 N8 C52 113.1(5) . . ?
C51 N8 H8B 110(4) . . ?
C51 N8 H8C 111(4) . . ?
C52 N8 H8B 111(4) . . ?
C52 N8 H8C 107(4) . . ?
H8B N8 H8C 105(5) . . ?
H2WA O2W H2WB 119(7) . . ?
H3WA O3W H3WB 105(9) . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 N9 C54 127.6(8) . . ?
C55 N9 C53 113.0(9) . . ?
C54 N9 C53 117.1(7) . . ?
N8 C52 H52A 109.5 . . ?
N8 C52 H52B 109.4 . . ?
N8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O13 C55 N9 139.0(14) . . ?
O13 C55 H55 110.5 . . ?
N9 C55 H55 110.5 . . ?
N9 C54 H54A 109.5 . . ?
N9 C54 H54B 109.4 . . ?
N9 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C53 H53A 109.5 . . ?
N9 C53 H53B 109.5 . . ?
N9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H14A O14 H14B 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
Ni1 N4 C38 C34 -174.7(3) . . . . ?
Ni1 N4 C38 C30 9.6(6) . . . . ?
Ni1 N4 C35 C28 -15.2(6) . . . . ?
Ni1 N4 C35 C11 173.7(3) . . . . ?
Ni1 N3 C32 C28 -13.4(6) . . . . ?
Ni1 N3 C32 C7 170.2(3) . . . . ?
Ni1 N3 C20 C25 18.0(6) . . . . ?
Ni1 N3 C20 C13 -168.9(3) . . . . ?
Ni1 N2 C29 C27 -11.9(6) . . . . ?
Ni1 N2 C29 C18 174.2(3) . . . . ?
Ni1 N2 C23 C30 13.7(6) . . . . ?
Ni1 N2 C23 C9 -173.7(3) . . . . ?
Ni1 N1 C44 C36 -168.8(3) . . . . ?
Ni1 N1 C44 C25 13.6(6) . . . . ?
Ni1 N1 C43 C27 -19.1(6) . . . . ?
Ni1 N1 C43 C14 168.0(3) . . . . ?
N4 C38 C34 C11 -0.2(5) . . . . ?
N4 C38 C30 C26 176.3(4) . . . . ?
N4 C38 C30 C23 -7.5(7) . . . . ?
N4 C35 C28 C41 -175.6(4) . . . . ?
N4 C35 C28 C32 3.4(6) . . . . ?
N4 C35 C11 C34 2.9(5) . . . . ?
P1 C31 C4 C2 172.6(5) . . . . ?
P1 C31 C1 C8 -172.0(5) . . . . ?
N3 C32 C28 C41 -169.9(4) . . . . ?
N3 C32 C28 C35 11.1(7) . . . . ?
N3 C32 C7 C13 1.4(5) . . . . ?
N3 C20 C13 C7 -5.2(5) . . . . ?
P2 C40 C24 C15 177.7(3) . . . . ?
P2 C40 C21 C17 -176.5(3) . . . . ?
N2 C29 C27 C43 9.6(6) . . . . ?
N2 C29 C27 C37 -169.6(4) . . . . ?
N2 C29 C18 C9 2.0(5) . . . . ?
N2 C23 C9 C18 -3.5(5) . . . . ?
P4 C39 C33 C10 -172.7(3) . . . . ?
P4 C39 C12 C16 173.4(4) . . . . ?
O9 P3 C19 C22 -77.8(4) . . . . ?
O9 P3 C19 C3 99.4(4) . . . . ?
P3 C19 C3 C6 -175.4(4) . . . . ?
N1 C44 C36 C14 -1.9(5) . . . . ?
N1 C44 C25 C42 170.8(4) . . . . ?
N1 C44 C25 C20 -10.2(7) . . . . ?
N1 C43 C27 C37 -174.5(4) . . . . ?
N1 C43 C27 C29 6.2(6) . . . . ?
N1 C43 C14 C36 4.2(5) . . . . ?
O3 P1 C31 C4 -3.0(5) . . . . ?
O3 P1 C31 C1 171.1(4) . . . . ?
O8 P3 C19 C22 38.8(4) . . . . ?
O8 P3 C19 C3 -143.9(4) . . . . ?
O12 P4 C39 C33 -19.8(4) . . . . ?
O12 P4 C39 C12 165.1(3) . . . . ?
O6 P2 C40 C24 58.6(4) . . . . ?
O6 P2 C40 C21 -122.4(4) . . . . ?
O11 P4 C39 C33 -148.8(3) . . . . ?
O11 P4 C39 C12 36.1(4) . . . . ?
O7 P3 C19 C22 159.0(3) . . . . ?
O7 P3 C19 C3 -23.7(4) . . . . ?
O5 P2 C40 C24 175.1(3) . . . . ?
O5 P2 C40 C21 -5.9(4) . . . . ?
C44 N1 C43 C27 167.7(4) . . . . ?
C44 N1 C43 C14 -5.2(4) . . . . ?
C44 C36 C14 C43 -1.3(5) . . . . ?
C44 C25 C20 N3 -6.0(7) . . . . ?
C44 C25 C20 C13 -178.1(4) . . . . ?
O2 P1 C31 C4 113.3(4) . . . . ?
O2 P1 C31 C1 -72.6(4) . . . . ?
O1 P1 C31 C4 -121.8(4) . . . . ?
O1 P1 C31 C1 52.4(4) . . . . ?
O10 P4 C39 C33 93.9(3) . . . . ?
O10 P4 C39 C12 -81.2(4) . . . . ?
C43 N1 C44 C36 4.4(4) . . . . ?
C43 N1 C44 C25 -173.3(4) . . . . ?
C42 C25 C20 N3 173.0(4) . . . . ?
C42 C25 C20 C13 0.9(6) . . . . ?
C41 C16 C12 C39 -0.4(7) . . . . ?
C40 C24 C15 C42 -1.9(7) . . . . ?
C40 C21 C17 C42 -0.5(7) . . . . ?
O4 P2 C40 C24 -67.6(4) . . . . ?
O4 P2 C40 C21 111.4(4) . . . . ?
C39 C33 C10 C41 -1.0(6) . . . . ?
C38 N4 C35 C28 168.3(4) . . . . ?
C38 N4 C35 C11 -2.9(4) . . . . ?
C38 C34 C11 C35 -1.5(5) . . . . ?
C38 C30 C26 C8 -88.3(6) . . . . ?
C38 C30 C26 C2 83.0(6) . . . . ?
C38 C30 C23 N2 -4.5(7) . . . . ?
C38 C30 C23 C9 -176.1(4) . . . . ?
C37 C6 C3 C19 1.2(8) . . . . ?
C36 C44 C25 C42 -6.5(6) . . . . ?
C36 C44 C25 C20 172.5(4) . . . . ?
C35 N4 C38 C34 1.9(4) . . . . ?
C35 N4 C38 C30 -173.8(4) . . . . ?
C34 C38 C30 C26 1.2(6) . . . . ?
C34 C38 C30 C23 177.4(4) . . . . ?
C33 C39 C12 C16 -1.9(7) . . . . ?
C32 N3 C20 C25 -167.2(4) . . . . ?
C32 N3 C20 C13 5.9(5) . . . . ?
C31 C4 C2 C26 -1.4(10) . . . . ?
C30 C38 C34 C11 175.6(4) . . . . ?
C30 C26 C8 C1 168.6(5) . . . . ?
C30 C26 C2 C4 -167.9(5) . . . . ?
C30 C23 C9 C18 169.1(4) . . . . ?
C29 N2 C23 C30 -168.1(4) . . . . ?
C29 N2 C23 C9 4.5(5) . . . . ?
C29 C18 C9 C23 0.9(5) . . . . ?
C28 C41 C16 C12 177.4(4) . . . . ?
C28 C41 C10 C33 -176.7(4) . . . . ?
C28 C35 C11 C34 -168.5(4) . . . . ?
C28 C32 C7 C13 -175.0(4) . . . . ?
C27 C43 C14 C36 -168.9(4) . . . . ?
C27 C37 C6 C3 177.3(4) . . . . ?
C27 C37 C5 C22 -178.3(4) . . . . ?
C27 C29 C18 C9 -172.0(4) . . . . ?
C26 C30 C23 N2 171.5(4) . . . . ?
C26 C30 C23 C9 -0.1(7) . . . . ?
C26 C8 C1 C31 -0.2(9) . . . . ?
C25 C44 C36 C14 175.7(4) . . . . ?
C25 C42 C17 C21 174.7(4) . . . . ?
C25 C42 C15 C24 -173.5(4) . . . . ?
C25 C20 C13 C7 167.9(4) . . . . ?
C24 C40 C21 C17 2.5(6) . . . . ?
C23 N2 C29 C27 169.9(4) . . . . ?
C23 N2 C29 C18 -4.0(5) . . . . ?
C23 C30 C26 C8 95.4(5) . . . . ?
C23 C30 C26 C2 -93.3(6) . . . . ?
C22 C19 C3 C6 1.9(7) . . . . ?
C21 C40 C24 C15 -1.3(6) . . . . ?
C20 N3 C32 C28 171.9(4) . . . . ?
C20 N3 C32 C7 -4.5(5) . . . . ?
C20 C13 C7 C32 2.3(5) . . . . ?
C19 C22 C5 C37 0.8(7) . . . . ?
C18 C29 C27 C43 -177.2(4) . . . . ?
C18 C29 C27 C37 3.5(6) . . . . ?
C17 C42 C25 C44 116.7(5) . . . . ?
C17 C42 C25 C20 -62.4(6) . . . . ?
C17 C42 C15 C24 3.9(6) . . . . ?
C16 C41 C28 C35 -77.8(5) . . . . ?
C16 C41 C28 C32 103.1(5) . . . . ?
C16 C41 C10 C33 -1.3(6) . . . . ?
C15 C42 C25 C44 -66.0(5) . . . . ?
C15 C42 C25 C20 115.0(5) . . . . ?
C15 C42 C17 C21 -2.7(6) . . . . ?
C14 C43 C27 C37 -2.5(6) . . . . ?
C14 C43 C27 C29 178.3(4) . . . . ?
C12 C39 C33 C10 2.5(6) . . . . ?
C11 C35 C28 C41 -5.5(6) . . . . ?
C11 C35 C28 C32 173.6(4) . . . . ?
C10 C41 C28 C35 97.4(5) . . . . ?
C10 C41 C28 C32 -81.6(5) . . . . ?
C10 C41 C16 C12 2.0(7) . . . . ?
C8 C26 C2 C4 3.6(9) . . . . ?
C7 C32 C28 C41 6.0(7) . . . . ?
C7 C32 C28 C35 -173.0(4) . . . . ?
C6 C37 C27 C43 -80.9(5) . . . . ?
C6 C37 C27 C29 98.4(5) . . . . ?
C6 C37 C5 C22 2.4(7) . . . . ?
C5 C37 C27 C43 99.8(5) . . . . ?
C5 C37 C27 C29 -80.9(5) . . . . ?
C5 C37 C6 C3 -3.3(7) . . . . ?
C5 C22 C19 P3 174.5(4) . . . . ?
C5 C22 C19 C3 -2.9(7) . . . . ?
C4 C31 C1 C8 2.4(8) . . . . ?
C2 C26 C8 C1 -2.8(9) . . . . ?
C1 C31 C4 C2 -1.6(9) . . . . ?
C54 N9 C55 O13 177(2) . . . . ?
C53 N9 C55 O13 15(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
