# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_lrf-p4-co
_database_code_depnum_ccdc_archive 'CCDC 2115001'
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 Co2 N8 O18, 4.5(H2 O)'
_chemical_formula_sum            'C48 H39 Co2 N8 O22.50'
_chemical_formula_weight         1205.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_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                   11.6709(2)
_cell_length_b                   15.1906(2)
_cell_length_c                   15.5405(3)
_cell_angle_alpha                96.042(2)
_cell_angle_beta                 109.872(2)
_cell_angle_gamma                90.2510(10)
_cell_volume                     2574.32(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14812
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.6270
_cell_measurement_theta_min      3.7030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.292
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  48.00   1.00   10.00    --  -15.84  57.00 120.00   75
  2  ω    -31.00  -4.00   1.00   10.00    --  -15.84 128.00  45.39   27
  3  ω    -71.00 -44.00   1.00   10.00    --  -15.84 128.00  45.39   27
  4  ω    -68.00 -37.00   1.00   10.00    --  -15.84 122.00 -35.02   31
  5  ω    -72.00  -5.00   1.00   10.00    --  -15.84 129.00 166.55   67
  6  ω    -83.00   3.00   1.00   10.00    --  -15.84 -38.00 -60.00   86
  7  ω      5.00  79.00   1.00   10.00    --   16.93  57.00-180.00   74
  8  ω    -10.00  84.00   1.00   10.00    --   16.93  77.00  60.00   94
  9  ω    -51.00  33.00   1.00   10.00    --   16.93 -38.00   0.00   84
 10  ω    -49.00  44.00   1.00   10.00    --   16.93 -77.00 -60.00   93
 11  ω    -10.00  67.00   1.00   10.00    --   16.93  77.00 -90.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015166000
_diffrn_orient_matrix_UB_12      0.0146572000
_diffrn_orient_matrix_UB_13      -0.0422122000
_diffrn_orient_matrix_UB_21      0.0537352000
_diffrn_orient_matrix_UB_22      -0.0228431000
_diffrn_orient_matrix_UB_23      0.0025689000
_diffrn_orient_matrix_UB_31      -0.0359727000
_diffrn_orient_matrix_UB_32      -0.0383685000
_diffrn_orient_matrix_UB_33      -0.0244461000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9794
_reflns_number_total             12305
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12305
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+3.3324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Co2-H18A \\sim Co2-H18B
 with sigma of 0.02
3. Others
 Fixed Sof: O3(0.5) H3A(0.5) H3B(0.5) O5(0.5) H5A(0.5) H5B(0.5) O11(0.5)
 H11A(0.5) H11B(0.5) O21(0.5) H21A(0.5) H21B(0.5) O23(0.5) H23A(0.5) H23B(0.5)
4.a Riding coordinates:
 O18(H18A,H18B), O3(H3A,H3B), O5(H5A,H5B), O11(H11A,H11B), O17(H17A,H17B),
 O19(H19A,H19B), O21(H21A,H21B), O23(H23A,H23B)
4.b Rotating group:
 O4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
 C26(H26), C27(H27), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7), O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.28441(3) 0.69733(2) 0.32441(2) 0.01605(10) Uani 1 1 d . . . . .
Co2 Co 0.74594(4) 0.25208(3) 0.22613(3) 0.02357(12) Uani 1 1 d D . . . .
O1 O 0.6104(2) 0.33446(15) 0.23930(16) 0.0312(5) Uani 1 1 d . . . . .
O2 O -0.1732(3) 0.5720(2) -0.0816(2) 0.0659(10) Uani 1 1 d . . . . .
O4 O 0.8049(2) 0.21917(15) 0.36585(17) 0.0343(5) Uani 1 1 d . . . . .
H4A H 0.852949 0.260490 0.401530 0.051 Uiso 1 1 d R U . . .
H4B H 0.848739 0.173891 0.370290 0.051 Uiso 1 1 d R U . . .
O6 O -0.1267(2) 0.35894(15) 0.26342(15) 0.0307(5) Uani 1 1 d . . . . .
O7 O 1.1937(2) -0.0217(2) 0.1494(2) 0.0548(8) Uani 1 1 d . . . . .
H7 H 1.228390 -0.053398 0.118874 0.082 Uiso 1 1 calc R U . . .
O8 O -0.0453(2) 1.06210(15) 0.40019(19) 0.0370(6) Uani 1 1 d . . . . .
O9 O 1.0304(3) -0.1035(2) 0.0621(3) 0.0910(15) Uani 1 1 d . . . . .
O10 O 0.7717(2) 0.95587(16) 0.33787(19) 0.0376(6) Uani 1 1 d . . . . .
H10 H 0.831097 0.992392 0.362373 0.056 Uiso 1 1 calc R U . . .
O12 O -0.0719(2) 0.66541(19) -0.13302(16) 0.0423(6) Uani 1 1 d . . . . .
O13 O 0.3247(2) -0.12010(17) 0.0874(2) 0.0520(8) Uani 1 1 d . . . . .
O14 O -0.0210(2) 0.35228(17) 0.41313(18) 0.0442(7) Uani 1 1 d . . . . .
O15 O 0.7191(3) 0.3949(2) 0.38037(18) 0.0613(10) Uani 1 1 d . . . . .
O16 O 0.7639(2) 0.65794(18) 0.71645(16) 0.0427(6) Uani 1 1 d . . . . .
O18 O 0.7061(3) 0.28441(17) 0.08995(17) 0.0446(7) Uani 1 1 d . . . . .
H18A H 0.652925 0.258542 0.041658 0.067 Uiso 1 1 d DR U . . .
H18B H 0.723795 0.333032 0.073948 0.067 Uiso 1 1 d DR U . . .
O20 O 0.4758(2) -0.17494(17) 0.0493(2) 0.0457(7) Uani 1 1 d . . . . .
O22 O 0.1481(2) 1.11211(17) 0.4534(2) 0.0559(8) Uani 1 1 d . . . . .
O24 O 0.6888(2) 0.77668(19) 0.77340(16) 0.0438(7) Uani 1 1 d . . . . .
O25 O 0.6715(2) 1.05372(16) 0.3999(2) 0.0501(8) Uani 1 1 d . . . . .
N1 N 0.3956(2) 0.70627(15) 0.45208(16) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.1703(2) 0.61435(15) 0.34151(16) 0.0189(5) Uani 1 1 d . . . . .
N3 N 0.8652(2) 0.15565(17) 0.20117(19) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.3982(2) 0.78232(15) 0.30760(16) 0.0198(5) Uani 1 1 d . . . . .
N5 N 0.2024(2) 0.80243(15) 0.34752(16) 0.0184(5) Uani 1 1 d . . . . .
N6 N 0.1771(2) 0.68087(15) 0.19803(16) 0.0184(5) Uani 1 1 d . . . . .
N7 N 0.6310(2) 0.13646(16) 0.17049(18) 0.0238(5) Uani 1 1 d . . . . .
N8 N 0.3798(2) 0.59707(15) 0.30798(16) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.0838(3) 0.61987(18) 0.18143(19) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.4277(3) -0.1133(2) 0.0799(2) 0.0271(7) Uani 1 1 d . . . . .
C3 C 0.1047(3) 0.5121(2) 0.4226(2) 0.0268(7) Uani 1 1 d . . . . .
H3 H 0.109938 0.491901 0.479566 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3813(3) 0.86751(18) 0.3365(2) 0.0208(6) Uani 1 1 d . . . . .
C5 C 1.0038(3) 0.0276(2) 0.1492(2) 0.0296(7) Uani 1 1 d . . . . .
C6 C 0.4891(3) 0.65052(19) 0.46433(19) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.0676(3) 1.0540(2) 0.4165(2) 0.0302(7) Uani 1 1 d . . . . .
C8 C 0.4789(3) 0.58715(19) 0.38409(19) 0.0217(6) Uani 1 1 d . . . . .
C9 C 0.0469(3) 0.8852(2) 0.3820(2) 0.0299(7) Uani 1 1 d . . . . .
H9 H -0.029522 0.885493 0.391141 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4970(3) -0.02391(19) 0.1104(2) 0.0222(6) Uani 1 1 d . . . . .
C11 C -0.0903(3) 0.6245(2) -0.0707(2) 0.0327(8) Uani 1 1 d . . . . .
C12 C 0.3950(3) 0.76418(19) 0.5233(2) 0.0230(6) Uani 1 1 d . . . . .
H12 H 0.328542 0.802086 0.515529 0.028 Uiso 1 1 calc R U . . .
C13 C -0.0475(3) 0.3862(2) 0.3398(2) 0.0269(7) Uani 1 1 d . . . . .
C14 C 0.0860(3) 0.57772(18) 0.26198(19) 0.0201(6) Uani 1 1 d . . . . .
C15 C 0.8147(3) 0.07467(19) 0.1605(2) 0.0236(6) Uani 1 1 d . . . . .
C16 C 0.2218(3) 0.9605(2) 0.3743(2) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.267577 1.013668 0.378655 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5386(3) 0.46145(19) 0.3050(2) 0.0229(6) Uani 1 1 d . . . . .
C18 C 0.0252(3) 0.47031(19) 0.3413(2) 0.0244(6) Uani 1 1 d . . . . .
C19 C 0.5125(3) 0.1311(2) 0.1591(2) 0.0282(7) Uani 1 1 d . . . . .
H19 H 0.474037 0.183668 0.171140 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0128(3) 0.5049(2) 0.2600(2) 0.0238(6) Uani 1 1 d . . . . .
H20 H -0.045046 0.479053 0.203566 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4372(3) 0.4700(2) 0.2297(2) 0.0262(6) Uani 1 1 d . . . . .
H21 H 0.419520 0.429018 0.175805 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6194(3) -0.01799(19) 0.1186(2) 0.0227(6) Uani 1 1 d . . . . .
H22 H 0.658644 -0.069016 0.103684 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6873(3) 0.7182(2) 0.7124(2) 0.0275(7) Uani 1 1 d . . . . .
C24 C 0.6835(3) 0.06273(19) 0.1488(2) 0.0216(6) Uani 1 1 d . . . . .
C25 C 0.0064(3) 0.6448(2) 0.0231(2) 0.0242(6) Uani 1 1 d . . . . .
C26 C 0.3602(3) 0.5392(2) 0.2327(2) 0.0247(6) Uani 1 1 d . . . . .
H26 H 0.291423 0.545576 0.179553 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0948(3) 0.8057(2) 0.3612(2) 0.0265(6) Uani 1 1 d . . . . .
H27 H 0.050258 0.751843 0.356540 0.032 Uiso 1 1 calc R U . . .
C28 C 0.2653(3) 0.87974(18) 0.3532(2) 0.0204(6) Uani 1 1 d . . . . .
C29 C 0.5588(3) 0.5215(2) 0.3830(2) 0.0265(6) Uani 1 1 d . . . . .
H29 H 0.628564 0.517152 0.435981 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4981(3) 0.7638(2) 0.2866(2) 0.0264(6) Uani 1 1 d . . . . .
H30 H 0.506579 0.705229 0.262000 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5844(3) 0.7150(2) 0.6202(2) 0.0233(6) Uani 1 1 d . . . . .
C32 C 0.5772(3) 0.9126(2) 0.3351(2) 0.0248(6) Uani 1 1 d . . . . .
C33 C 0.6314(3) 0.3905(2) 0.3091(2) 0.0279(7) Uani 1 1 d . . . . .
C34 C 0.1770(3) 0.5840(2) 0.4209(2) 0.0255(6) Uani 1 1 d . . . . .
H34 H 0.232521 0.612381 0.477174 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0565(3) 0.1091(2) 0.1931(3) 0.0361(8) Uani 1 1 d . . . . .
H35 H 1.140883 0.121874 0.206346 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1860(3) 0.7222(2) 0.1285(2) 0.0240(6) Uani 1 1 d . . . . .
H36 H 0.251333 0.764370 0.140169 0.029 Uiso 1 1 calc R U . . .
C37 C 0.8812(3) 0.0098(2) 0.1337(2) 0.0304(7) Uani 1 1 d . . . . .
H37 H 0.843832 -0.046428 0.104910 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4700(3) 0.9331(2) 0.3514(2) 0.0259(6) Uani 1 1 d . . . . .
H38 H 0.457824 0.992111 0.372613 0.031 Uiso 1 1 calc R U . . .
C39 C 0.1110(3) 0.9640(2) 0.3892(2) 0.0248(6) Uani 1 1 d . . . . .
C40 C 0.5842(3) 0.6544(2) 0.5472(2) 0.0256(6) Uani 1 1 d . . . . .
H40 H 0.649541 0.615588 0.554043 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6794(3) 0.9827(2) 0.3611(2) 0.0293(7) Uani 1 1 d . . . . .
C42 C 0.4432(3) 0.0526(2) 0.1304(2) 0.0283(7) Uani 1 1 d . . . . .
H42 H 0.359499 0.051285 0.124628 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4885(3) 0.7704(2) 0.6079(2) 0.0258(6) Uani 1 1 d . . . . .
H43 H 0.486233 0.812573 0.656965 0.031 Uiso 1 1 calc R U . . .
C44 C 0.1027(3) 0.7051(2) 0.0402(2) 0.0281(7) Uani 1 1 d . . . . .
H44 H 0.111655 0.734536 -0.008267 0.034 Uiso 1 1 calc R U . . .
C45 C 0.9840(3) 0.1715(2) 0.2171(3) 0.0361(8) Uani 1 1 d . . . . .
H45 H 1.019847 0.227942 0.246257 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0023(3) 0.6013(2) 0.0952(2) 0.0262(7) Uani 1 1 d . . . . .
H46 H -0.067257 0.559077 0.084889 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0766(3) -0.0404(2) 0.1163(3) 0.0394(9) Uani 1 1 d . . . . .
C48 C 0.5893(3) 0.8271(2) 0.2994(2) 0.0281(7) Uani 1 1 d . . . . .
H48 H 0.659465 0.812305 0.283904 0.034 Uiso 1 1 calc R U . . .
O3 O 0.7100(8) 0.5204(6) 0.1887(7) 0.109(3) Uani 0.5 1 d . . P . .
H3A H 0.758360 0.482494 0.215581 0.164 Uiso 0.5 1 d R U P . .
H3B H 0.753420 0.565234 0.197841 0.164 Uiso 0.5 1 d R U P . .
O5 O 0.1542(6) 1.3221(4) 0.7189(6) 0.080(2) Uani 0.5 1 d . . P . .
H5A H 0.229062 1.337833 0.734266 0.120 Uiso 0.5 1 d R U P . .
H5B H 0.125942 1.323333 0.660996 0.120 Uiso 0.5 1 d R U P . .
O11 O 0.5192(11) 0.3704(6) -0.1127(5) 0.125(4) Uani 0.5 1 d . . P . .
H11A H 0.498196 0.315556 -0.117555 0.188 Uiso 0.5 1 d R U P . .
H11B H 0.463916 0.402206 -0.103415 0.188 Uiso 0.5 1 d R U P . .
O17 O 0.7966(3) -0.1883(3) -0.0304(2) 0.0752(11) Uani 1 1 d . . . . .
H17A H 0.788476 -0.200077 -0.086867 0.113 Uiso 1 1 d R U . . .
H17B H 0.869986 -0.168697 -0.004647 0.113 Uiso 1 1 d R U . . .
O19 O 0.1767(6) 1.2832(3) 0.5405(4) 0.162(3) Uani 1 1 d . . . . .
H19A H 0.205647 1.242752 0.512738 0.242 Uiso 1 1 d R U . . .
H19B H 0.101187 1.271692 0.528648 0.242 Uiso 1 1 d R U . . .
O21 O 0.7291(7) 0.4553(4) 0.0277(6) 0.078(2) Uani 0.5 1 d . . P . .
H21A H 0.719293 0.468511 0.079184 0.118 Uiso 0.5 1 d R U P . .
H21B H 0.657083 0.448181 -0.011156 0.118 Uiso 0.5 1 d R U P . .
O23 O 0.7066(9) -0.2476(6) 0.0949(9) 0.134(5) Uani 0.5 1 d . . P . .
H23A H 0.642398 -0.280107 0.067164 0.202 Uiso 0.5 1 d R U P . .
H23B H 0.680508 -0.197037 0.105954 0.202 Uiso 0.5 1 d R U P . .


_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
Co1 N1 1.957(2) . ?
Co1 N2 1.931(2) . ?
Co1 N4 1.947(2) . ?
Co1 N5 1.929(2) . ?
Co1 N6 1.926(2) . ?
Co1 N8 1.937(2) . ?
Co2 O1 2.072(2) . ?
Co2 O4 2.157(2) . ?
Co2 O6 2.091(2) 1_655 ?
Co2 O18 2.119(3) . ?
Co2 N3 2.121(3) . ?
Co2 N7 2.122(2) . ?
O1 C33 1.258(4) . ?
O2 C11 1.206(4) . ?
O4 H4A 0.8535 . ?
O4 H4B 0.8539 . ?
O6 C13 1.258(4) . ?
O7 H7 0.8400 . ?
O7 C47 1.304(4) . ?
O8 C7 1.263(4) . ?
O9 C47 1.199(5) . ?
O10 H10 0.8400 . ?
O10 C41 1.302(4) . ?
O12 C11 1.279(4) . ?
O13 C2 1.251(4) . ?
O14 C13 1.243(4) . ?
O15 C33 1.222(4) . ?
O16 C23 1.274(4) . ?
O18 H18A 0.8498 . ?
O18 H18B 0.8497 . ?
O20 C2 1.229(4) . ?
O22 C7 1.230(4) . ?
O24 C23 1.224(4) . ?
O25 C41 1.199(4) . ?
N1 C6 1.359(4) . ?
N1 C12 1.341(4) . ?
N2 C14 1.352(3) . ?
N2 C34 1.340(4) . ?
N3 C15 1.355(4) . ?
N3 C45 1.339(4) . ?
N4 C4 1.362(4) . ?
N4 C30 1.337(4) . ?
N5 C27 1.342(4) . ?
N5 C28 1.362(4) . ?
N6 C1 1.364(4) . ?
N6 C36 1.338(4) . ?
N7 C19 1.334(4) . ?
N7 C24 1.345(4) . ?
N8 C8 1.367(3) . ?
N8 C26 1.339(4) . ?
C1 C14 1.457(4) . ?
C1 C46 1.374(4) . ?
C2 C10 1.522(4) . ?
C3 H3 0.9500 . ?
C3 C18 1.374(4) . ?
C3 C34 1.385(4) . ?
C4 C28 1.471(4) . ?
C4 C38 1.378(4) . ?
C5 C35 1.380(5) . ?
C5 C37 1.388(4) . ?
C5 C47 1.498(5) . ?
C6 C8 1.463(4) . ?
C6 C40 1.380(4) . ?
C7 C39 1.529(4) . ?
C8 C29 1.371(4) . ?
C9 H9 0.9500 . ?
C9 C27 1.386(4) . ?
C9 C39 1.383(4) . ?
C10 C22 1.391(4) . ?
C10 C42 1.380(4) . ?
C11 C25 1.509(4) . ?
C12 H12 0.9500 . ?
C12 C43 1.388(4) . ?
C13 C18 1.525(4) . ?
C14 C20 1.387(4) . ?
C15 C24 1.487(4) . ?
C15 C37 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C28 1.380(4) . ?
C16 C39 1.390(4) . ?
C17 C21 1.371(4) . ?
C17 C29 1.388(4) . ?
C17 C33 1.522(4) . ?
C18 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C42 1.382(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C26 1.394(4) . ?
C22 H22 0.9500 . ?
C22 C24 1.384(4) . ?
C23 C31 1.521(4) . ?
C25 C44 1.382(4) . ?
C25 C46 1.391(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C48 1.380(4) . ?
C31 C40 1.383(4) . ?
C31 C43 1.376(4) . ?
C32 C38 1.388(4) . ?
C32 C41 1.514(4) . ?
C32 C48 1.385(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C45 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C44 1.383(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
O3 H3A 0.8468 . ?
O3 H3B 0.8174 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8497 . ?
O11 H11A 0.8558 . ?
O11 H11B 0.8500 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8501 . ?
O19 H19A 0.8500 . ?
O19 H19B 0.8505 . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8499 . ?
O23 H23A 0.8499 . ?
O23 H23B 0.8501 . ?

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
N2 Co1 N1 94.92(10) . . ?
N2 Co1 N4 179.22(10) . . ?
N2 Co1 N8 87.57(10) . . ?
N4 Co1 N1 85.09(10) . . ?
N5 Co1 N1 92.63(10) . . ?
N5 Co1 N2 95.94(10) . . ?
N5 Co1 N4 83.28(10) . . ?
N5 Co1 N8 175.06(9) . . ?
N6 Co1 N1 176.45(10) . . ?
N6 Co1 N2 83.46(10) . . ?
N6 Co1 N4 96.57(10) . . ?
N6 Co1 N5 90.68(10) . . ?
N6 Co1 N8 93.17(10) . . ?
N8 Co1 N1 83.59(10) . . ?
N8 Co1 N4 93.21(10) . . ?
O1 Co2 O4 95.54(9) . . ?
O1 Co2 O6 91.34(9) . 1_655 ?
O1 Co2 O18 88.89(11) . . ?
O1 Co2 N3 172.23(9) . . ?
O1 Co2 N7 96.22(9) . . ?
O6 Co2 O4 91.34(9) 1_655 . ?
O6 Co2 O18 85.17(9) 1_655 . ?
O6 Co2 N3 95.92(10) 1_655 . ?
O6 Co2 N7 169.85(10) 1_655 . ?
O18 Co2 O4 174.43(10) . . ?
O18 Co2 N3 88.95(11) . . ?
O18 Co2 N7 88.20(10) . . ?
N3 Co2 O4 87.09(10) . . ?
N3 Co2 N7 76.24(10) . . ?
N7 Co2 O4 94.65(10) . . ?
C33 O1 Co2 120.1(2) . . ?
Co2 O4 H4A 109.6 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 104.3 . . ?
C13 O6 Co2 130.7(2) . 1_455 ?
C47 O7 H7 109.5 . . ?
C41 O10 H10 109.5 . . ?
Co2 O18 H18A 126.5 . . ?
Co2 O18 H18B 126.9 . . ?
H18A O18 H18B 104.5 . . ?
C6 N1 Co1 112.97(18) . . ?
C12 N1 Co1 128.0(2) . . ?
C12 N1 C6 118.7(2) . . ?
C14 N2 Co1 113.83(19) . . ?
C34 N2 Co1 126.24(19) . . ?
C34 N2 C14 119.4(2) . . ?
C15 N3 Co2 117.0(2) . . ?
C45 N3 Co2 124.4(2) . . ?
C45 N3 C15 118.5(3) . . ?
C4 N4 Co1 113.08(19) . . ?
C30 N4 Co1 126.7(2) . . ?
C30 N4 C4 119.2(2) . . ?
C27 N5 Co1 126.8(2) . . ?
C27 N5 C28 118.9(2) . . ?
C28 N5 Co1 114.33(19) . . ?
C1 N6 Co1 113.81(18) . . ?
C36 N6 Co1 126.93(19) . . ?
C36 N6 C1 119.3(2) . . ?
C19 N7 Co2 124.7(2) . . ?
C19 N7 C24 118.2(2) . . ?
C24 N7 Co2 117.01(19) . . ?
C8 N8 Co1 113.65(18) . . ?
C26 N8 Co1 128.0(2) . . ?
C26 N8 C8 118.4(2) . . ?
N6 C1 C14 114.0(2) . . ?
N6 C1 C46 121.3(3) . . ?
C46 C1 C14 124.7(3) . . ?
O13 C2 C10 118.2(3) . . ?
O20 C2 O13 123.5(3) . . ?
O20 C2 C10 118.3(3) . . ?
C18 C3 H3 120.2 . . ?
C18 C3 C34 119.6(3) . . ?
C34 C3 H3 120.2 . . ?
N4 C4 C28 113.9(2) . . ?
N4 C4 C38 120.9(3) . . ?
C38 C4 C28 125.2(3) . . ?
C35 C5 C37 119.4(3) . . ?
C35 C5 C47 120.7(3) . . ?
C37 C5 C47 119.9(3) . . ?
N1 C6 C8 114.7(2) . . ?
N1 C6 C40 121.3(3) . . ?
C40 C6 C8 124.0(3) . . ?
O8 C7 C39 118.3(3) . . ?
O22 C7 O8 126.1(3) . . ?
O22 C7 C39 115.6(3) . . ?
N8 C8 C6 114.4(2) . . ?
N8 C8 C29 121.2(3) . . ?
C29 C8 C6 124.5(3) . . ?
C27 C9 H9 120.2 . . ?
C39 C9 H9 120.2 . . ?
C39 C9 C27 119.6(3) . . ?
C22 C10 C2 119.4(3) . . ?
C42 C10 C2 122.5(3) . . ?
C42 C10 C22 118.0(3) . . ?
O2 C11 O12 126.2(3) . . ?
O2 C11 C25 119.9(3) . . ?
O12 C11 C25 113.8(3) . . ?
N1 C12 H12 119.0 . . ?
N1 C12 C43 122.0(3) . . ?
C43 C12 H12 119.0 . . ?
O6 C13 C18 115.4(3) . . ?
O14 C13 O6 127.9(3) . . ?
O14 C13 C18 116.7(3) . . ?
N2 C14 C1 113.9(2) . . ?
N2 C14 C20 121.2(3) . . ?
C20 C14 C1 124.8(3) . . ?
N3 C15 C24 114.3(3) . . ?
N3 C15 C37 121.9(3) . . ?
C37 C15 C24 123.7(3) . . ?
C28 C16 H16 120.0 . . ?
C28 C16 C39 119.9(3) . . ?
C39 C16 H16 120.0 . . ?
C21 C17 C29 118.1(3) . . ?
C21 C17 C33 124.4(3) . . ?
C29 C17 C33 117.5(3) . . ?
C3 C18 C13 121.0(3) . . ?
C3 C18 C20 119.1(3) . . ?
C20 C18 C13 119.9(3) . . ?
N7 C19 H19 118.5 . . ?
N7 C19 C42 122.9(3) . . ?
C42 C19 H19 118.5 . . ?
C14 C20 H20 120.4 . . ?
C18 C20 C14 119.1(3) . . ?
C18 C20 H20 120.4 . . ?
C17 C21 H21 120.3 . . ?
C17 C21 C26 119.5(3) . . ?
C26 C21 H21 120.3 . . ?
C10 C22 H22 120.2 . . ?
C24 C22 C10 119.5(3) . . ?
C24 C22 H22 120.2 . . ?
O16 C23 C31 114.4(3) . . ?
O24 C23 O16 127.3(3) . . ?
O24 C23 C31 118.3(3) . . ?
N7 C24 C15 115.0(2) . . ?
N7 C24 C22 122.0(3) . . ?
C22 C24 C15 123.0(3) . . ?
C44 C25 C11 122.6(3) . . ?
C44 C25 C46 118.8(3) . . ?
C46 C25 C11 118.6(3) . . ?
N8 C26 C21 122.3(3) . . ?
N8 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N5 C27 C9 122.0(3) . . ?
N5 C27 H27 119.0 . . ?
C9 C27 H27 119.0 . . ?
N5 C28 C4 113.7(2) . . ?
N5 C28 C16 121.3(3) . . ?
C16 C28 C4 125.0(3) . . ?
C8 C29 C17 120.6(3) . . ?
C8 C29 H29 119.7 . . ?
C17 C29 H29 119.7 . . ?
N4 C30 H30 118.9 . . ?
N4 C30 C48 122.1(3) . . ?
C48 C30 H30 118.9 . . ?
C40 C31 C23 120.2(3) . . ?
C43 C31 C23 121.2(3) . . ?
C43 C31 C40 118.6(3) . . ?
C38 C32 C41 119.3(3) . . ?
C48 C32 C38 118.8(3) . . ?
C48 C32 C41 121.9(3) . . ?
O1 C33 C17 117.1(3) . . ?
O15 C33 O1 127.2(3) . . ?
O15 C33 C17 115.7(3) . . ?
N2 C34 C3 121.3(3) . . ?
N2 C34 H34 119.4 . . ?
C3 C34 H34 119.4 . . ?
C5 C35 H35 120.7 . . ?
C45 C35 C5 118.6(3) . . ?
C45 C35 H35 120.7 . . ?
N6 C36 H36 119.1 . . ?
N6 C36 C44 121.8(3) . . ?
C44 C36 H36 119.1 . . ?
C5 C37 H37 120.5 . . ?
C15 C37 C5 118.9(3) . . ?
C15 C37 H37 120.5 . . ?
C4 C38 C32 119.6(3) . . ?
C4 C38 H38 120.2 . . ?
C32 C38 H38 120.2 . . ?
C9 C39 C7 122.8(3) . . ?
C9 C39 C16 118.3(3) . . ?
C16 C39 C7 118.8(3) . . ?
C6 C40 C31 119.9(3) . . ?
C6 C40 H40 120.0 . . ?
C31 C40 H40 120.0 . . ?
O10 C41 C32 112.7(3) . . ?
O25 C41 O10 126.4(3) . . ?
O25 C41 C32 120.9(3) . . ?
C10 C42 C19 119.2(3) . . ?
C10 C42 H42 120.4 . . ?
C19 C42 H42 120.4 . . ?
C12 C43 H43 120.3 . . ?
C31 C43 C12 119.4(3) . . ?
C31 C43 H43 120.3 . . ?
C25 C44 C36 119.4(3) . . ?
C25 C44 H44 120.3 . . ?
C36 C44 H44 120.3 . . ?
N3 C45 C35 122.7(3) . . ?
N3 C45 H45 118.7 . . ?
C35 C45 H45 118.7 . . ?
C1 C46 C25 119.4(3) . . ?
C1 C46 H46 120.3 . . ?
C25 C46 H46 120.3 . . ?
O7 C47 C5 113.2(3) . . ?
O9 C47 O7 124.0(4) . . ?
O9 C47 C5 122.7(3) . . ?
C30 C48 C32 119.0(3) . . ?
C30 C48 H48 120.5 . . ?
C32 C48 H48 120.5 . . ?
H3A O3 H3B 104.1 . . ?
H5A O5 H5B 104.5 . . ?
H11A O11 H11B 109.7 . . ?
H17A O17 H17B 104.5 . . ?
H19A O19 H19B 109.5 . . ?
H21A O21 H21B 104.5 . . ?
H23A O23 H23B 104.5 . . ?

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
Co1 N1 C6 C8 -8.2(3) . . . . ?
Co1 N1 C6 C40 172.5(2) . . . . ?
Co1 N1 C12 C43 -171.7(2) . . . . ?
Co1 N2 C14 C1 -10.8(3) . . . . ?
Co1 N2 C14 C20 167.3(2) . . . . ?
Co1 N2 C34 C3 -167.1(2) . . . . ?
Co1 N4 C4 C28 -13.7(3) . . . . ?
Co1 N4 C4 C38 163.8(2) . . . . ?
Co1 N4 C30 C48 -162.7(2) . . . . ?
Co1 N5 C27 C9 176.6(2) . . . . ?
Co1 N5 C28 C4 2.5(3) . . . . ?
Co1 N5 C28 C16 -176.5(2) . . . . ?
Co1 N6 C1 C14 -1.6(3) . . . . ?
Co1 N6 C1 C46 178.8(2) . . . . ?
Co1 N6 C36 C44 -179.7(2) . . . . ?
Co1 N8 C8 C6 3.6(3) . . . . ?
Co1 N8 C8 C29 -177.4(2) . . . . ?
Co1 N8 C26 C21 179.3(2) . . . . ?
Co2 O1 C33 O15 -12.3(5) . . . . ?
Co2 O1 C33 C17 167.2(2) . . . . ?
Co2 O6 C13 O14 3.9(6) 1_455 . . . ?
Co2 O6 C13 C18 -176.9(2) 1_455 . . . ?
Co2 N3 C15 C24 -6.4(4) . . . . ?
Co2 N3 C15 C37 174.1(3) . . . . ?
Co2 N3 C45 C35 -174.5(3) . . . . ?
Co2 N7 C19 C42 -173.9(2) . . . . ?
Co2 N7 C24 C15 -4.4(3) . . . . ?
Co2 N7 C24 C22 175.0(2) . . . . ?
O2 C11 C25 C44 -179.1(4) . . . . ?
O2 C11 C25 C46 0.6(5) . . . . ?
O6 C13 C18 C3 172.7(3) . . . . ?
O6 C13 C18 C20 -8.2(5) . . . . ?
O8 C7 C39 C9 -26.0(5) . . . . ?
O8 C7 C39 C16 156.5(3) . . . . ?
O12 C11 C25 C44 2.6(5) . . . . ?
O12 C11 C25 C46 -177.7(3) . . . . ?
O13 C2 C10 C22 168.5(3) . . . . ?
O13 C2 C10 C42 -11.5(5) . . . . ?
O14 C13 C18 C3 -8.0(5) . . . . ?
O14 C13 C18 C20 171.1(3) . . . . ?
O16 C23 C31 C40 -4.7(4) . . . . ?
O16 C23 C31 C43 173.8(3) . . . . ?
O20 C2 C10 C22 -11.5(5) . . . . ?
O20 C2 C10 C42 168.5(3) . . . . ?
O22 C7 C39 C9 153.6(4) . . . . ?
O22 C7 C39 C16 -23.9(5) . . . . ?
O24 C23 C31 C40 175.0(3) . . . . ?
O24 C23 C31 C43 -6.5(5) . . . . ?
N1 C6 C8 N8 3.1(4) . . . . ?
N1 C6 C8 C29 -175.8(3) . . . . ?
N1 C6 C40 C31 1.1(5) . . . . ?
N1 C12 C43 C31 -0.8(5) . . . . ?
N2 C14 C20 C18 1.1(5) . . . . ?
N3 C15 C24 N7 7.1(4) . . . . ?
N3 C15 C24 C22 -172.3(3) . . . . ?
N3 C15 C37 C5 0.4(5) . . . . ?
N4 C4 C28 N5 7.5(4) . . . . ?
N4 C4 C28 C16 -173.6(3) . . . . ?
N4 C4 C38 C32 1.2(5) . . . . ?
N4 C30 C48 C32 0.0(5) . . . . ?
N6 C1 C14 N2 8.2(4) . . . . ?
N6 C1 C14 C20 -169.8(3) . . . . ?
N6 C1 C46 C25 0.7(5) . . . . ?
N6 C36 C44 C25 1.0(5) . . . . ?
N7 C19 C42 C10 -1.6(5) . . . . ?
N8 C8 C29 C17 -2.2(5) . . . . ?
C1 N6 C36 C44 0.4(5) . . . . ?
C1 C14 C20 C18 179.0(3) . . . . ?
C2 C10 C22 C24 -178.2(3) . . . . ?
C2 C10 C42 C19 179.0(3) . . . . ?
C3 C18 C20 C14 3.7(5) . . . . ?
C4 N4 C30 C48 4.7(5) . . . . ?
C5 C35 C45 N3 1.2(6) . . . . ?
C6 N1 C12 C43 1.8(4) . . . . ?
C6 C8 C29 C17 176.7(3) . . . . ?
C8 N8 C26 C21 -0.1(4) . . . . ?
C8 C6 C40 C31 -178.1(3) . . . . ?
C10 C22 C24 N7 -0.1(5) . . . . ?
C10 C22 C24 C15 179.3(3) . . . . ?
C11 C25 C44 C36 178.2(3) . . . . ?
C11 C25 C46 C1 -179.0(3) . . . . ?
C12 N1 C6 C8 177.3(3) . . . . ?
C12 N1 C6 C40 -2.0(4) . . . . ?
C13 C18 C20 C14 -175.4(3) . . . . ?
C14 N2 C34 C3 4.2(5) . . . . ?
C14 C1 C46 C25 -178.8(3) . . . . ?
C15 N3 C45 C35 0.7(5) . . . . ?
C17 C21 C26 N8 -1.8(5) . . . . ?
C18 C3 C34 N2 0.7(5) . . . . ?
C19 N7 C24 C15 178.1(3) . . . . ?
C19 N7 C24 C22 -2.5(4) . . . . ?
C21 C17 C29 C8 0.2(5) . . . . ?
C21 C17 C33 O1 -2.6(5) . . . . ?
C21 C17 C33 O15 177.0(3) . . . . ?
C22 C10 C42 C19 -1.0(5) . . . . ?
C23 C31 C40 C6 178.5(3) . . . . ?
C23 C31 C43 C12 -178.6(3) . . . . ?
C24 N7 C19 C42 3.3(5) . . . . ?
C24 C15 C37 C5 -179.0(3) . . . . ?
C26 N8 C8 C6 -176.9(3) . . . . ?
C26 N8 C8 C29 2.1(4) . . . . ?
C27 N5 C28 C4 -179.8(3) . . . . ?
C27 N5 C28 C16 1.3(4) . . . . ?
C27 C9 C39 C7 -176.9(3) . . . . ?
C27 C9 C39 C16 0.7(5) . . . . ?
C28 N5 C27 C9 -0.8(5) . . . . ?
C28 C4 C38 C32 178.4(3) . . . . ?
C28 C16 C39 C7 177.4(3) . . . . ?
C28 C16 C39 C9 -0.2(5) . . . . ?
C29 C17 C21 C26 1.7(5) . . . . ?
C29 C17 C33 O1 177.7(3) . . . . ?
C29 C17 C33 O15 -2.8(5) . . . . ?
C30 N4 C4 C28 177.2(3) . . . . ?
C30 N4 C4 C38 -5.3(4) . . . . ?
C33 C17 C21 C26 -178.1(3) . . . . ?
C33 C17 C29 C8 -180.0(3) . . . . ?
C34 N2 C14 C1 176.8(3) . . . . ?
C34 N2 C14 C20 -5.1(4) . . . . ?
C34 C3 C18 C13 174.5(3) . . . . ?
C34 C3 C18 C20 -4.6(5) . . . . ?
C35 C5 C37 C15 1.5(5) . . . . ?
C35 C5 C47 O7 13.1(5) . . . . ?
C35 C5 C47 O9 -164.1(5) . . . . ?
C36 N6 C1 C14 178.3(3) . . . . ?
C36 N6 C1 C46 -1.2(4) . . . . ?
C37 C5 C35 C45 -2.3(6) . . . . ?
C37 C5 C47 O7 -168.5(4) . . . . ?
C37 C5 C47 O9 14.3(6) . . . . ?
C37 C15 C24 N7 -173.4(3) . . . . ?
C37 C15 C24 C22 7.1(5) . . . . ?
C38 C4 C28 N5 -169.9(3) . . . . ?
C38 C4 C28 C16 9.0(5) . . . . ?
C38 C32 C41 O10 -176.8(3) . . . . ?
C38 C32 C41 O25 4.0(5) . . . . ?
C38 C32 C48 C30 -4.1(5) . . . . ?
C39 C9 C27 N5 -0.2(5) . . . . ?
C39 C16 C28 N5 -0.8(5) . . . . ?
C39 C16 C28 C4 -179.6(3) . . . . ?
C40 C6 C8 N8 -177.6(3) . . . . ?
C40 C6 C8 C29 3.4(5) . . . . ?
C40 C31 C43 C12 -0.1(5) . . . . ?
C41 C32 C38 C4 -173.6(3) . . . . ?
C41 C32 C48 C30 172.9(3) . . . . ?
C42 C10 C22 C24 1.8(4) . . . . ?
C43 C31 C40 C6 -0.1(5) . . . . ?
C44 C25 C46 C1 0.7(5) . . . . ?
C45 N3 C15 C24 178.0(3) . . . . ?
C45 N3 C15 C37 -1.5(5) . . . . ?
C46 C1 C14 N2 -172.3(3) . . . . ?
C46 C1 C14 C20 9.7(5) . . . . ?
C46 C25 C44 C36 -1.5(5) . . . . ?
C47 C5 C35 C45 176.1(4) . . . . ?
C47 C5 C37 C15 -176.9(3) . . . . ?
C48 C32 C38 C4 3.5(5) . . . . ?
C48 C32 C41 O10 6.3(5) . . . . ?
C48 C32 C41 O25 -172.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_p4-ni
_database_code_depnum_ccdc_archive 'CCDC 2115002'
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N4 Ni O10, 1.5(H2 O)'
_chemical_formula_sum            'C24 H21 N4 Ni O11.50'
_chemical_formula_weight         608.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.6837(3)
_cell_length_b                   9.7983(4)
_cell_length_c                   15.5846(6)
_cell_angle_alpha                89.868(3)
_cell_angle_beta                 78.515(3)
_cell_angle_gamma                71.739(3)
_cell_volume                     1231.45(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7986
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.8060
_cell_measurement_theta_min      4.1050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17924
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.562
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  10.00   1.00    5.00    --  -13.49 -99.00-120.00   27
  2  ω    -78.00   0.00   1.00    5.00    --  -13.49 -38.00  90.00   78
  3  ω    -11.00  22.00   1.00    5.00    --  -13.49 -99.00  30.00   33
  4  ω     -2.00  82.00   1.00    5.00    --   14.89  57.00   0.00   84
  5  ω     19.00  68.00   1.00    5.00    --   14.89  38.00  60.00   49
  6  ω    -20.00  54.00   1.00    5.00    --   14.89 -99.00-150.00   74
  7  ω    -50.00  42.00   1.00    5.00    --   14.89 -77.00  90.00   92
  8  ω      4.00  82.00   1.00    5.00    --   14.89  77.00-150.00   78
  9  ω    -48.00  29.00   1.00    5.00    --   14.89 -19.00-150.00   77
 10  ω    -10.00  61.00   1.00    5.00    --   14.89-111.00  12.33   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318418000
_diffrn_orient_matrix_UB_12      -0.0474722000
_diffrn_orient_matrix_UB_13      0.0269988000
_diffrn_orient_matrix_UB_21      -0.0201435000
_diffrn_orient_matrix_UB_22      0.0496456000
_diffrn_orient_matrix_UB_23      0.0367260000
_diffrn_orient_matrix_UB_31      -0.0794713000
_diffrn_orient_matrix_UB_32      0.0334303000
_diffrn_orient_matrix_UB_33      -0.0093759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4680
_reflns_number_total             5380
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.0111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O12(0.5) H12A(0.5) H12B(0.5)
3.a Riding coordinates:
 O12(H12A,H12B)
3.b Free rotating group:
 O3(H3A,H3B)
3.c Rotating group:
 O1(H1A,H1B), O4(H4A,H4B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10A), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C20(H20)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.66374(3) 0.84532(3) 0.67677(2) 0.01766(8) Uani 1 1 d . . . . .
O1 O 0.45182(18) 0.94493(16) 0.62918(9) 0.0254(3) Uani 1 1 d . . . . .
H1A H 0.434775 0.884647 0.595870 0.038 Uiso 1 1 d R U . . .
H1B H 0.468750 1.009681 0.595427 0.038 Uiso 1 1 d R U . . .
O2 O 1.1445(2) 0.5926(3) 0.98312(11) 0.0545(6) Uani 1 1 d . . . . .
H2 H 1.220394 0.564134 1.011348 0.082 Uiso 1 1 calc R U . . .
O4 O 0.68429(19) 1.04952(16) 0.69527(10) 0.0277(3) Uani 1 1 d . . . . .
H4A H 0.612515 1.111805 0.672784 0.042 Uiso 1 1 d R U . . .
H4B H 0.656486 1.075204 0.750072 0.042 Uiso 1 1 d R U . . .
O5 O 1.0776(3) 0.6373(2) 0.23786(12) 0.0631(6) Uani 1 1 d . . . . .
O6 O 0.5276(2) 0.19846(17) 0.57546(11) 0.0336(4) Uani 1 1 d . . . . .
O7 O 0.9993(2) 0.8783(2) 0.23715(11) 0.0468(5) Uani 1 1 d . . . . .
O8 O 0.6656(2) 0.23651(17) 0.44528(10) 0.0331(4) Uani 1 1 d . . . . .
O9 O 1.3549(2) 0.5544(3) 0.87031(12) 0.0588(6) Uani 1 1 d . . . . .
O10 O 0.1373(2) 0.8999(2) 1.08784(11) 0.0436(5) Uani 1 1 d . . . . .
H10 H 0.101778 0.887346 1.140472 0.065 Uiso 1 1 calc R U . . .
O11 O 0.3778(2) 0.8566(2) 1.13026(10) 0.0408(4) Uani 1 1 d . . . . .
N1 N 0.8000(2) 0.81585(18) 0.54836(11) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.6671(2) 0.64089(18) 0.63836(11) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.8508(2) 0.76764(19) 0.74471(11) 0.0207(4) Uani 1 1 d . . . . .
N4 N 0.5283(2) 0.85712(18) 0.80348(11) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.6190(2) 0.8091(2) 0.86483(13) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.2822(3) 0.9213(3) 0.91574(14) 0.0277(5) Uani 1 1 d . . . . .
H2A H 0.164835 0.960808 0.931763 0.033 Uiso 1 1 calc R U . . .
C3 C 1.1323(3) 0.6717(3) 0.75848(15) 0.0319(5) Uani 1 1 d . . . . .
H3 H 1.246862 0.645109 0.732003 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8100(2) 0.6959(2) 0.50205(13) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.8541(3) 0.9161(2) 0.50584(14) 0.0254(5) Uani 1 1 d . . . . .
H5 H 0.847572 1.000399 0.538259 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8007(2) 0.7546(2) 0.83079(13) 0.0209(4) Uani 1 1 d . . . . .
C7 C 1.0132(3) 0.7284(3) 0.70974(14) 0.0276(5) Uani 1 1 d . . . . .
H7 H 1.047882 0.739879 0.649156 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7326(2) 0.5978(2) 0.55287(13) 0.0194(4) Uani 1 1 d . . . . .
C9 C 0.9189(3) 0.9021(3) 0.41682(14) 0.0284(5) Uani 1 1 d . . . . .
H9 H 0.951476 0.977413 0.388227 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7185(3) 0.4749(2) 0.51623(14) 0.0222(4) Uani 1 1 d . . . . .
H10A H 0.765628 0.446590 0.456012 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2936(3) 0.8759(2) 1.07435(14) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.9359(3) 0.7771(2) 0.36985(14) 0.0252(5) Uani 1 1 d . . . . .
C13 C 0.5741(3) 0.4355(2) 0.65547(14) 0.0256(5) Uani 1 1 d . . . . .
H13 H 0.520035 0.380405 0.693022 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5928(3) 0.5592(2) 0.68791(14) 0.0239(5) Uani 1 1 d . . . . .
H14 H 0.550622 0.587365 0.748519 0.029 Uiso 1 1 calc R U . . .
C15 C 0.9140(3) 0.6970(3) 0.88349(14) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.876871 0.687044 0.944044 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3632(3) 0.9131(2) 0.82914(14) 0.0261(5) Uani 1 1 d . . . . .
H16 H 0.299423 0.948568 0.786153 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0817(3) 0.6545(3) 0.84638(15) 0.0279(5) Uani 1 1 d . . . . .
C18 C 0.5458(3) 0.8153(2) 0.95286(13) 0.0235(5) Uani 1 1 d . . . . .
H18 H 0.612051 0.781716 0.995044 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6083(3) 0.2644(2) 0.52553(15) 0.0247(5) Uani 1 1 d . . . . .
C20 C 0.8822(3) 0.6719(2) 0.41313(13) 0.0248(5) Uani 1 1 d . . . . .
H20 H 0.894554 0.584165 0.382479 0.030 Uiso 1 1 calc R U . . .
C21 C 1.2088(3) 0.5935(3) 0.90114(15) 0.0328(5) Uani 1 1 d . . . . .
C22 C 0.3745(3) 0.8711(2) 0.97872(13) 0.0231(4) Uani 1 1 d . . . . .
C23 C 1.0112(3) 0.7593(3) 0.27278(15) 0.0335(6) Uani 1 1 d . . . . .
C24 C 0.6357(2) 0.3932(2) 0.56706(14) 0.0217(4) Uani 1 1 d . . . . .
O3 O 1.3232(2) 0.5332(2) 1.09502(11) 0.0445(5) Uani 1 1 d G . . . .
H3A H 1.255600 0.573975 1.141943 0.067 Uiso 1 1 d G U . . .
H3B H 1.421377 0.525487 1.099716 0.067 Uiso 1 1 d G U . . .
O12 O 1.2412(11) 0.2814(8) 0.8667(8) 0.210(5) Uani 0.5 1 d . . P . .
H12A H 1.272417 0.357398 0.867519 0.315 Uiso 0.5 1 d R U P . .
H12B H 1.330647 0.209578 0.866959 0.315 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0745(14) . ?
Ni1 O4 2.0893(15) . ?
Ni1 N1 2.0817(16) . ?
Ni1 N2 2.0817(17) . ?
Ni1 N3 2.0603(17) . ?
Ni1 N4 2.0704(16) . ?
O1 H1A 0.8528 . ?
O1 H1B 0.8526 . ?
O2 H2 0.8400 . ?
O2 C21 1.290(3) . ?
O4 H4A 0.8552 . ?
O4 H4B 0.8554 . ?
O5 C23 1.226(3) . ?
O6 C19 1.256(3) . ?
O7 C23 1.274(3) . ?
O8 C19 1.247(3) . ?
O9 C21 1.200(3) . ?
O10 H10 0.8400 . ?
O10 C11 1.276(3) . ?
O11 C11 1.223(3) . ?
N1 C4 1.351(3) . ?
N1 C5 1.337(3) . ?
N2 C8 1.352(3) . ?
N2 C14 1.333(3) . ?
N3 C6 1.344(3) . ?
N3 C7 1.338(3) . ?
N4 C1 1.350(3) . ?
N4 C16 1.340(3) . ?
C1 C6 1.482(3) . ?
C1 C18 1.385(3) . ?
C2 H2A 0.9500 . ?
C2 C16 1.382(3) . ?
C2 C22 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C7 1.380(3) . ?
C3 C17 1.380(3) . ?
C4 C8 1.480(3) . ?
C4 C20 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C9 1.379(3) . ?
C6 C15 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C12 1.380(3) . ?
C10 H10A 0.9500 . ?
C10 C24 1.384(3) . ?
C11 C22 1.510(3) . ?
C12 C20 1.381(3) . ?
C12 C23 1.511(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C13 C24 1.388(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C21 1.504(3) . ?
C18 H18 0.9500 . ?
C18 C22 1.388(3) . ?
C19 C24 1.524(3) . ?
C20 H20 0.9500 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8497 . ?
O12 H12A 0.8699 . ?
O12 H12B 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O4 87.66(6) . . ?
O1 Ni1 N1 88.56(6) . . ?
O1 Ni1 N2 92.44(6) . . ?
N1 Ni1 O4 93.04(6) . . ?
N2 Ni1 O4 170.74(6) . . ?
N2 Ni1 N1 77.71(7) . . ?
N3 Ni1 O1 169.72(6) . . ?
N3 Ni1 O4 87.56(7) . . ?
N3 Ni1 N1 100.78(7) . . ?
N3 Ni1 N2 93.74(7) . . ?
N3 Ni1 N4 78.92(7) . . ?
N4 Ni1 O1 92.13(6) . . ?
N4 Ni1 O4 91.70(6) . . ?
N4 Ni1 N1 175.24(7) . . ?
N4 Ni1 N2 97.56(7) . . ?
Ni1 O1 H1A 109.4 . . ?
Ni1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.3 . . ?
C21 O2 H2 109.5 . . ?
Ni1 O4 H4A 109.7 . . ?
Ni1 O4 H4B 109.3 . . ?
H4A O4 H4B 104.1 . . ?
C11 O10 H10 109.5 . . ?
C4 N1 Ni1 116.26(13) . . ?
C5 N1 Ni1 124.41(14) . . ?
C5 N1 C4 118.45(17) . . ?
C8 N2 Ni1 115.91(13) . . ?
C14 N2 Ni1 125.19(14) . . ?
C14 N2 C8 118.35(18) . . ?
C6 N3 Ni1 115.44(13) . . ?
C7 N3 Ni1 125.38(14) . . ?
C7 N3 C6 119.17(18) . . ?
C1 N4 Ni1 115.28(13) . . ?
C16 N4 Ni1 125.98(14) . . ?
C16 N4 C1 118.66(17) . . ?
N4 C1 C6 114.79(17) . . ?
N4 C1 C18 121.75(18) . . ?
C18 C1 C6 123.43(18) . . ?
C16 C2 H2A 120.5 . . ?
C16 C2 C22 119.0(2) . . ?
C22 C2 H2A 120.5 . . ?
C7 C3 H3 120.6 . . ?
C17 C3 H3 120.6 . . ?
C17 C3 C7 118.7(2) . . ?
N1 C4 C8 114.53(17) . . ?
N1 C4 C20 121.58(19) . . ?
C20 C4 C8 123.84(19) . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C9 122.7(2) . . ?
C9 C5 H5 118.7 . . ?
N3 C6 C1 115.40(17) . . ?
N3 C6 C15 121.39(18) . . ?
C15 C6 C1 123.20(18) . . ?
N3 C7 C3 122.4(2) . . ?
N3 C7 H7 118.8 . . ?
C3 C7 H7 118.8 . . ?
N2 C8 C4 114.97(17) . . ?
N2 C8 C10 121.32(18) . . ?
C10 C8 C4 123.61(18) . . ?
C5 C9 H9 120.5 . . ?
C5 C9 C12 119.1(2) . . ?
C12 C9 H9 120.5 . . ?
C8 C10 H10A 119.9 . . ?
C8 C10 C24 120.20(19) . . ?
C24 C10 H10A 119.9 . . ?
O10 C11 C22 113.70(19) . . ?
O11 C11 O10 126.3(2) . . ?
O11 C11 C22 120.0(2) . . ?
C9 C12 C20 118.81(19) . . ?
C9 C12 C23 119.4(2) . . ?
C20 C12 C23 121.8(2) . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C24 118.8(2) . . ?
C24 C13 H13 120.6 . . ?
N2 C14 C13 123.22(19) . . ?
N2 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C6 C15 H15 120.5 . . ?
C17 C15 C6 119.0(2) . . ?
C17 C15 H15 120.5 . . ?
N4 C16 C2 122.53(19) . . ?
N4 C16 H16 118.7 . . ?
C2 C16 H16 118.7 . . ?
C3 C17 C15 119.3(2) . . ?
C3 C17 C21 119.9(2) . . ?
C15 C17 C21 120.8(2) . . ?
C1 C18 H18 120.4 . . ?
C1 C18 C22 119.24(19) . . ?
C22 C18 H18 120.4 . . ?
O6 C19 C24 116.56(19) . . ?
O8 C19 O6 126.6(2) . . ?
O8 C19 C24 116.84(19) . . ?
C4 C20 H20 120.4 . . ?
C12 C20 C4 119.2(2) . . ?
C12 C20 H20 120.4 . . ?
O2 C21 C17 113.2(2) . . ?
O9 C21 O2 124.7(2) . . ?
O9 C21 C17 122.1(2) . . ?
C2 C22 C11 121.65(19) . . ?
C2 C22 C18 118.81(19) . . ?
C18 C22 C11 119.54(19) . . ?
O5 C23 O7 127.6(2) . . ?
O5 C23 C12 118.8(2) . . ?
O7 C23 C12 113.5(2) . . ?
C10 C24 C13 117.98(19) . . ?
C10 C24 C19 120.40(19) . . ?
C13 C24 C19 121.58(19) . . ?
H3A O3 H3B 109.5 . . ?
H12A O12 H12B 104.5 . . ?

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 N1 C4 C8 -4.6(2) . . . . ?
Ni1 N1 C4 C20 173.08(15) . . . . ?
Ni1 N1 C5 C9 -168.67(16) . . . . ?
Ni1 N2 C8 C4 6.9(2) . . . . ?
Ni1 N2 C8 C10 -169.67(15) . . . . ?
Ni1 N2 C14 C13 168.70(16) . . . . ?
Ni1 N3 C6 C1 -4.7(2) . . . . ?
Ni1 N3 C6 C15 176.84(17) . . . . ?
Ni1 N3 C7 C3 -177.37(18) . . . . ?
Ni1 N4 C1 C6 -0.5(2) . . . . ?
Ni1 N4 C1 C18 177.57(16) . . . . ?
Ni1 N4 C16 C2 -177.84(17) . . . . ?
O6 C19 C24 C10 -177.82(19) . . . . ?
O6 C19 C24 C13 -0.2(3) . . . . ?
O8 C19 C24 C10 1.1(3) . . . . ?
O8 C19 C24 C13 178.6(2) . . . . ?
O10 C11 C22 C2 14.3(3) . . . . ?
O10 C11 C22 C18 -165.9(2) . . . . ?
O11 C11 C22 C2 -166.2(2) . . . . ?
O11 C11 C22 C18 13.6(3) . . . . ?
N1 C4 C8 N2 -1.5(3) . . . . ?
N1 C4 C8 C10 174.97(19) . . . . ?
N1 C4 C20 C12 -4.0(3) . . . . ?
N1 C5 C9 C12 -2.9(3) . . . . ?
N2 C8 C10 C24 0.1(3) . . . . ?
N3 C6 C15 C17 1.0(3) . . . . ?
N4 C1 C6 N3 3.4(3) . . . . ?
N4 C1 C6 C15 -178.1(2) . . . . ?
N4 C1 C18 C22 0.6(3) . . . . ?
C1 N4 C16 C2 -1.1(3) . . . . ?
C1 C6 C15 C17 -177.3(2) . . . . ?
C1 C18 C22 C2 -1.1(3) . . . . ?
C1 C18 C22 C11 179.0(2) . . . . ?
C3 C17 C21 O2 175.5(2) . . . . ?
C3 C17 C21 O9 -2.3(4) . . . . ?
C4 N1 C5 C9 0.2(3) . . . . ?
C4 C8 C10 C24 -176.17(19) . . . . ?
C5 N1 C4 C8 -174.42(18) . . . . ?
C5 N1 C4 C20 3.3(3) . . . . ?
C5 C9 C12 C20 2.1(3) . . . . ?
C5 C9 C12 C23 -178.3(2) . . . . ?
C6 N3 C7 C3 1.4(3) . . . . ?
C6 C1 C18 C22 178.5(2) . . . . ?
C6 C15 C17 C3 0.7(4) . . . . ?
C6 C15 C17 C21 179.2(2) . . . . ?
C7 N3 C6 C1 176.38(19) . . . . ?
C7 N3 C6 C15 -2.1(3) . . . . ?
C7 C3 C17 C15 -1.3(4) . . . . ?
C7 C3 C17 C21 -179.8(2) . . . . ?
C8 N2 C14 C13 -2.5(3) . . . . ?
C8 C4 C20 C12 173.45(19) . . . . ?
C8 C10 C24 C13 -2.4(3) . . . . ?
C8 C10 C24 C19 175.30(19) . . . . ?
C9 C12 C20 C4 1.2(3) . . . . ?
C9 C12 C23 O5 155.3(2) . . . . ?
C9 C12 C23 O7 -23.4(3) . . . . ?
C14 N2 C8 C4 178.88(18) . . . . ?
C14 N2 C8 C10 2.3(3) . . . . ?
C14 C13 C24 C10 2.2(3) . . . . ?
C14 C13 C24 C19 -175.41(19) . . . . ?
C15 C17 C21 O2 -3.0(4) . . . . ?
C15 C17 C21 O9 179.2(3) . . . . ?
C16 N4 C1 C6 -177.58(19) . . . . ?
C16 N4 C1 C18 0.5(3) . . . . ?
C16 C2 C22 C11 -179.6(2) . . . . ?
C16 C2 C22 C18 0.6(3) . . . . ?
C17 C3 C7 N3 0.3(4) . . . . ?
C18 C1 C6 N3 -174.6(2) . . . . ?
C18 C1 C6 C15 3.8(3) . . . . ?
C20 C4 C8 N2 -179.15(19) . . . . ?
C20 C4 C8 C10 -2.7(3) . . . . ?
C20 C12 C23 O5 -25.1(3) . . . . ?
C20 C12 C23 O7 156.2(2) . . . . ?
C22 C2 C16 N4 0.6(4) . . . . ?
C23 C12 C20 C4 -178.34(19) . . . . ?
C24 C13 C14 N2 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.875
