# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_mh95
_database_code_depnum_ccdc_archive 'CCDC 1916386'
loop_
_audit_author_name
_audit_author_address
'Philjae Kang'
;Department of chemistry
South Korea
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MH95
_chemical_formula_moiety         'C93 H64 N8 Ni8 O45'
_chemical_formula_sum            'C93 H64 N8 Ni8 O45'
_chemical_formula_weight         2483.20
_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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3576 1.0944 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.538(4)
_cell_length_b                   33.857(7)
_cell_length_c                   25.279(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16722(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    207240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.868
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5048
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            100760
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.609
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23882
_reflns_number_total             29843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         29843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1098P)²+13.1219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1854
_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.a Rotating group:
 O73(H73A,H73B), O74(H74A,H74B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C39(H39), C41(H41), C49(H49), C50(H50), C52(H52), C53(H53), C58(H58),
  C59(H59), C61(H61), C62(H62), C69(H69)
2.c Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_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
Ni01 Ni 0.51592(2) 0.32242(2) 0.99859(2) 0.02374(6) Uani 1 1 d . . . . .
N1 N 0.50590(9) 0.21616(6) 1.10353(6) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.45374(11) 0.23863(7) 1.11921(8) 0.0306(4) Uani 1 1 d . . . . .
Ni02 Ni 0.55984(2) 0.22950(2) 1.03979(2) 0.02596(6) Uani 1 1 d . . . . .
Ni03 Ni 0.36469(2) 0.34799(2) 1.05874(2) 0.02896(7) Uani 1 1 d . . . . .
C3 C 0.41639(14) 0.22939(8) 1.16447(10) 0.0417(5) Uani 1 1 d . . . . .
H3 H 0.3795 0.2447 1.1753 0.050 Uiso 1 1 calc R U . . .
C4 C 0.43698(16) 0.19577(10) 1.19323(11) 0.0523(7) Uani 1 1 d . . . . .
H4 H 0.4141 0.1890 1.2242 0.063 Uiso 1 1 calc R U . . .
Ni04 Ni 0.64098(2) 0.38598(2) 1.04382(2) 0.03171(7) Uani 1 1 d . . . . .
C5 C 0.49067(15) 0.17283(9) 1.17593(11) 0.0463(6) Uani 1 1 d . . . . .
H5 H 0.5037 0.1503 1.1944 0.056 Uiso 1 1 calc R U . . .
C6 C 0.52488(12) 0.18411(7) 1.13035(8) 0.0333(4) Uani 1 1 d . . . . .
C7 C 0.44035(10) 0.27359(6) 1.08411(7) 0.0269(3) Uani 1 1 d . . . . .
O8 O 0.48041(7) 0.27645(5) 1.04409(5) 0.0265(3) Uani 1 1 d . . . . .
O9 O 0.39303(7) 0.29637(5) 1.09601(6) 0.0293(3) Uani 1 1 d . . . . .
C10 C 0.58504(11) 0.16264(7) 1.10591(9) 0.0343(4) Uani 1 1 d . . . . .
O11 O 0.60931(8) 0.17847(5) 1.06407(6) 0.0327(3) Uani 1 1 d . . . . .
O12 O 0.60641(11) 0.13215(6) 1.12791(8) 0.0488(5) Uani 1 1 d . . . . .
N13 N 0.38599(10) 0.37840(6) 1.12337(7) 0.0305(3) Uani 1 1 d . . . . .
C14 C 0.44696(12) 0.39470(7) 1.13014(8) 0.0319(4) Uani 1 1 d . . . . .
C15 C 0.46113(14) 0.41813(7) 1.17392(9) 0.0385(5) Uani 1 1 d . . . . .
H15 H 0.5040 0.4295 1.1788 0.046 Uiso 1 1 calc R U . . .
C16 C 0.40821(16) 0.42384(8) 1.21036(9) 0.0454(6) Uani 1 1 d . . . . .
H16 H 0.4159 0.4394 1.2401 0.055 Uiso 1 1 calc R U . . .
C17 C 0.34529(16) 0.40684(8) 1.20307(9) 0.0431(5) Uani 1 1 d . . . . .
H17 H 0.3103 0.4106 1.2275 0.052 Uiso 1 1 calc R U . . .
C18 C 0.33504(13) 0.38373(7) 1.15817(8) 0.0345(4) Uani 1 1 d . . . . .
C19 C 0.49763(11) 0.38486(6) 1.08657(8) 0.0297(4) Uani 1 1 d . . . . .
O20 O 0.47322(8) 0.36273(5) 1.04955(5) 0.0287(3) Uani 1 1 d . . . . .
O21 O 0.55643(8) 0.39805(5) 1.08991(6) 0.0354(3) Uani 1 1 d . . . . .
C22 C 0.26883(13) 0.36394(8) 1.14267(10) 0.0378(5) Uani 1 1 d . . . . .
O23 O 0.26982(9) 0.34681(6) 1.09748(7) 0.0384(4) Uani 1 1 d . . . . .
O24 O 0.21992(11) 0.36568(7) 1.17324(9) 0.0511(5) Uani 1 1 d . . . . .
N25 N 0.68471(9) 0.36081(6) 1.10643(7) 0.0312(3) Uani 1 1 d . . . . .
C26 C 0.67375(10) 0.32319(7) 1.11853(7) 0.0297(4) Uani 1 1 d . . . . .
C27 C 0.70146(11) 0.30619(8) 1.16363(8) 0.0361(5) Uani 1 1 d . . . . .
H27 H 0.6936 0.2798 1.1719 0.043 Uiso 1 1 calc R U . . .
C28 C 0.74161(12) 0.33006(9) 1.19619(9) 0.0400(5) Uani 1 1 d . . . . .
H28 H 0.7604 0.3197 1.2270 0.048 Uiso 1 1 calc R U . . .
C29 C 0.75352(12) 0.36906(9) 1.18281(9) 0.0416(5) Uani 1 1 d . . . . .
H29 H 0.7807 0.3851 1.2041 0.050 Uiso 1 1 calc R U . . .
C30 C 0.72393(12) 0.38389(8) 1.13674(9) 0.0368(5) Uani 1 1 d . . . . .
C31 C 0.62862(9) 0.30179(7) 1.07916(7) 0.0274(4) Uani 1 1 d . . . . .
O32 O 0.60438(7) 0.32356(5) 1.04232(5) 0.0272(3) Uani 1 1 d . . . . .
O33 O 0.61954(8) 0.26573(5) 1.08566(6) 0.0297(3) Uani 1 1 d . . . . .
C34 C 0.73077(15) 0.42521(9) 1.11569(11) 0.0463(6) Uani 1 1 d . . . . .
O35 O 0.69629(11) 0.43322(6) 1.07489(8) 0.0486(5) Uani 1 1 d . . . . .
O36 O 0.77060(15) 0.44815(7) 1.13908(11) 0.0706(7) Uani 1 1 d . . . . .
C37 C 0.64113(11) 0.26501(7) 0.89230(8) 0.0305(4) Uani 1 1 d . . . . .
C38 C 0.62789(13) 0.29700(7) 0.85920(8) 0.0353(4) Uani 1 1 d . . . . .
H38 H 0.5971(17) 0.3156(9) 0.8726(13) 0.042 Uiso 1 1 d . U . . .
C39 C 0.66304(13) 0.30056(8) 0.81154(8) 0.0370(5) Uani 1 1 d . . . . .
H39 H 0.6545 0.3220 0.7894 0.044 Uiso 1 1 calc R U . . .
C40 C 0.71119(11) 0.27196(7) 0.79681(7) 0.0319(4) Uani 1 1 d . . . . .
C41 C 0.72520(11) 0.24062(7) 0.83065(8) 0.0334(4) Uani 1 1 d . . . . .
H41 H 0.7581 0.2220 0.8213 0.040 Uiso 1 1 calc R U . . .
C42 C 0.69033(12) 0.23699(7) 0.87833(8) 0.0334(4) Uani 1 1 d . . . . .
H42 H 0.6982(16) 0.2183(9) 0.8982(13) 0.040 Uiso 1 1 d . U . . .
C43 C 0.75060(11) 0.27434(7) 0.74625(7) 0.0317(4) Uani 1 1 d . . . . .
O44 O 0.81033(8) 0.26363(6) 0.74560(6) 0.0389(4) Uani 1 1 d . . . . .
C45 C 0.60023(11) 0.26098(7) 0.94240(7) 0.0289(4) Uani 1 1 d . . . . .
O46 O 0.54619(8) 0.28087(5) 0.94550(5) 0.0299(3) Uani 1 1 d . . . . .
O47 O 0.62152(8) 0.23774(5) 0.97766(6) 0.0332(3) Uani 1 1 d . . . . .
C48 C 0.33888(10) 0.30935(7) 0.90042(7) 0.0302(4) Uani 1 1 d . . . . .
C49 C 0.38129(10) 0.29966(8) 0.85833(8) 0.0335(4) Uani 1 1 d . . . . .
H49 H 0.4285 0.3006 0.8626 0.040 Uiso 1 1 calc R U . . .
C50 C 0.35379(11) 0.28862(8) 0.81003(8) 0.0357(5) Uani 1 1 d . . . . .
H50 H 0.3824 0.2818 0.7821 0.043 Uiso 1 1 calc R U . . .
C51 C 0.28282(10) 0.28783(7) 0.80346(7) 0.0310(4) Uani 1 1 d . . . . .
C52 C 0.24045(10) 0.29761(8) 0.84597(8) 0.0356(5) Uani 1 1 d . . . . .
H52 H 0.1932 0.2970 0.8417 0.043 Uiso 1 1 calc R U . . .
C53 C 0.26825(11) 0.30829(8) 0.89467(8) 0.0364(5) Uani 1 1 d . . . . .
H53 H 0.2399 0.3146 0.9229 0.044 Uiso 1 1 calc R U . . .
C54 C 0.37122(11) 0.32039(7) 0.95276(8) 0.0301(4) Uani 1 1 d . . . . .
O55 O 0.43361(8) 0.32829(6) 0.95182(6) 0.0340(3) Uani 1 1 d . . . . .
O56 O 0.33310(8) 0.32095(5) 0.99343(6) 0.0349(3) Uani 1 1 d . . . . .
C57 C 0.55814(11) 0.41624(7) 0.89450(8) 0.0316(4) Uani 1 1 d . . . . .
C58 C 0.58630(14) 0.45230(8) 0.88055(10) 0.0409(5) Uani 1 1 d . . . . .
H58 H 0.6171 0.4648 0.9031 0.049 Uiso 1 1 calc R U . . .
C59 C 0.56840(15) 0.46984(7) 0.83264(10) 0.0431(6) Uani 1 1 d . . . . .
H59 H 0.5874 0.4940 0.8233 0.052 Uiso 1 1 calc R U . . .
C60 C 0.52206(14) 0.45136(7) 0.79862(9) 0.0366(5) Uani 1 1 d . . . . .
C61 C 0.49449(14) 0.41495(7) 0.81270(9) 0.0381(5) Uani 1 1 d . . . . .
H61 H 0.4643 0.4022 0.7900 0.046 Uiso 1 1 calc R U . . .
C62 C 0.51199(12) 0.39740(7) 0.86081(9) 0.0359(4) Uani 1 1 d . . . . .
H62 H 0.4930 0.3732 0.8704 0.043 Uiso 1 1 calc R U . . .
C63 C 0.5000 0.47311(10) 0.7500 0.0417(7) Uani 1 2 d S T P . .
O64 O 0.5000 0.50884(8) 0.7500 0.0667(11) Uani 1 2 d S T P . .
C65 C 0.57578(11) 0.39645(7) 0.94608(8) 0.0310(4) Uani 1 1 d . . . . .
O66 O 0.56144(9) 0.36062(5) 0.94907(6) 0.0330(3) Uani 1 1 d . . . . .
O67 O 0.60423(10) 0.41668(5) 0.98165(7) 0.0388(4) Uani 1 1 d . . . . .
O68 O 0.49485(9) 0.19471(6) 0.99494(6) 0.0373(3) Uani 1 1 d . . . . .
C69 C 0.44922(16) 0.20592(9) 0.96587(12) 0.0498(6) Uani 1 1 d . . . . .
H69 H 0.4434 0.2330 0.9617 0.060 Uiso 1 1 calc R U . . .
N70 N 0.40715(17) 0.18219(9) 0.93974(13) 0.0647(8) Uani 1 1 d . . . . .
C71 C 0.3517(3) 0.19748(16) 0.9072(3) 0.118(2) Uani 1 1 d . . . . .
H71A H 0.3329 0.2207 0.9235 0.177 Uiso 1 1 calc R U . . .
H71B H 0.3167 0.1778 0.9039 0.177 Uiso 1 1 calc R U . . .
H71C H 0.3690 0.2041 0.8728 0.177 Uiso 1 1 calc R U . . .
C72 C 0.4087(2) 0.13985(12) 0.9456(2) 0.0745(11) Uani 1 1 d . . . . .
H72A H 0.4345 0.1331 0.9766 0.112 Uiso 1 1 calc R U . . .
H72B H 0.4297 0.1282 0.9150 0.112 Uiso 1 1 calc R U . . .
H72C H 0.3628 0.1301 0.9492 0.112 Uiso 1 1 calc R U . . .
O73 O 0.33583(17) 0.40029(8) 1.02352(9) 0.0780(9) Uani 1 1 d . . . . .
H73A H 0.2961 0.4160 1.0305 0.117 Uiso 1 1 d R U . . .
H73B H 0.3583 0.4147 0.9958 0.117 Uiso 1 1 d R U . . .
O74 O 0.72233(11) 0.36888(9) 0.99647(8) 0.0613(6) Uani 1 1 d . . . . .
H74A H 0.7534 0.3859 0.9763 0.092 Uiso 1 1 d R U . . .
H74B H 0.7396 0.3424 0.9885 0.092 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 O8 2.0561(15) . ?
Ni01 O20 2.0538(15) . ?
Ni01 O32 2.0520(14) . ?
Ni01 O46 2.0323(15) . ?
Ni01 O55 2.0059(15) . ?
Ni01 O66 2.0076(16) . ?
N1 C2 1.332(3) . ?
N1 Ni02 1.9777(17) . ?
N1 C6 1.332(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.502(3) . ?
Ni02 O8 2.2239(16) . ?
Ni02 O11 2.0729(16) . ?
Ni02 O33 2.0518(15) . ?
Ni02 O47 1.9993(15) . ?
Ni02 O68 2.0701(17) . ?
Ni03 O9 2.0613(16) . ?
Ni03 N13 1.9752(17) . ?
Ni03 O20 2.1906(16) . ?
Ni03 O23 2.0969(18) . ?
Ni03 O56 1.9863(15) . ?
Ni03 O73 2.061(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
Ni04 O21 2.0623(17) . ?
Ni04 N25 1.9903(18) . ?
Ni04 O32 2.2312(16) . ?
Ni04 O35 2.0841(19) . ?
Ni04 O67 2.0165(17) . ?
Ni04 O74 2.072(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 C10 1.514(3) . ?
C7 O8 1.283(2) . ?
C7 O9 1.241(2) . ?
C10 O11 1.277(3) . ?
C10 O12 1.245(3) . ?
N13 C14 1.324(3) . ?
N13 C18 1.341(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.518(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(3) . ?
C18 C22 1.509(4) . ?
C19 O20 1.290(2) . ?
C19 O21 1.236(3) . ?
C22 O23 1.281(3) . ?
C22 O24 1.230(3) . ?
N25 C26 1.327(3) . ?
N25 C30 1.336(3) . ?
C26 C27 1.387(3) . ?
C26 C31 1.514(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(3) . ?
C30 C34 1.503(4) . ?
C31 O32 1.279(2) . ?
C31 O33 1.245(3) . ?
C34 O35 1.262(3) . ?
C34 O36 1.248(3) . ?
C37 C38 1.393(3) . ?
C37 C42 1.396(3) . ?
C37 C45 1.504(3) . ?
C38 H38 0.93(3) . ?
C38 C39 1.392(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.401(3) . ?
C40 C41 1.390(3) . ?
C40 C43 1.494(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(3) . ?
C42 H42 0.82(3) . ?
C43 O44 1.222(3) . ?
C43 C51 1.488(3) 3_656 ?
C45 O46 1.255(3) . ?
C45 O47 1.260(3) . ?
C48 C49 1.388(3) . ?
C48 C53 1.388(3) . ?
C48 C54 1.513(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.397(3) . ?
C51 C43 1.488(3) 3_656 ?
C51 C52 1.396(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.393(3) . ?
C53 H53 0.9300 . ?
C54 O55 1.248(3) . ?
C54 O56 1.270(3) . ?
C57 C58 1.385(3) . ?
C57 C62 1.395(3) . ?
C57 C65 1.506(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.394(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.397(3) . ?
C60 C61 1.392(3) . ?
C60 C63 1.496(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.396(3) . ?
C62 H62 0.9300 . ?
C63 C60 1.496(3) 3_656 ?
C63 O64 1.209(4) . ?
C65 O66 1.247(3) . ?
C65 O67 1.260(3) . ?
O68 C69 1.216(3) . ?
C69 H69 0.9300 . ?
C69 N70 1.326(4) . ?
N70 C71 1.454(5) . ?
N70 C72 1.442(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O73 H73A 0.9579 . ?
O73 H73B 0.9599 . ?
O74 H74A 0.9800 . ?
O74 H74B 0.9801 . ?

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
O20 Ni01 O8 90.86(6) . . ?
O32 Ni01 O8 89.83(6) . . ?
O32 Ni01 O20 89.53(6) . . ?
O46 Ni01 O8 86.76(6) . . ?
O46 Ni01 O20 172.94(6) . . ?
O46 Ni01 O32 97.10(6) . . ?
O55 Ni01 O8 97.71(7) . . ?
O55 Ni01 O20 88.76(6) . . ?
O55 Ni01 O32 172.29(7) . . ?
O55 Ni01 O46 84.99(7) . . ?
O55 Ni01 O66 85.64(7) . . ?
O66 Ni01 O8 170.40(7) . . ?
O66 Ni01 O20 98.23(7) . . ?
O66 Ni01 O32 87.17(6) . . ?
O66 Ni01 O46 84.57(7) . . ?
C2 N1 Ni02 121.30(14) . . ?
C2 N1 C6 121.79(18) . . ?
C6 N1 Ni02 116.91(15) . . ?
N1 C2 C3 121.1(2) . . ?
N1 C2 C7 114.05(17) . . ?
C3 C2 C7 124.8(2) . . ?
N1 Ni02 O8 75.62(7) . . ?
N1 Ni02 O11 79.43(7) . . ?
N1 Ni02 O33 88.80(7) . . ?
N1 Ni02 O47 173.30(7) . . ?
N1 Ni02 O68 89.39(7) . . ?
O11 Ni02 O8 155.04(6) . . ?
O33 Ni02 O8 86.67(6) . . ?
O33 Ni02 O11 93.77(6) . . ?
O33 Ni02 O68 176.79(7) . . ?
O47 Ni02 O8 111.06(6) . . ?
O47 Ni02 O11 93.89(7) . . ?
O47 Ni02 O33 91.03(7) . . ?
O47 Ni02 O68 91.08(7) . . ?
O68 Ni02 O8 90.32(6) . . ?
O68 Ni02 O11 88.49(7) . . ?
O9 Ni03 O20 88.95(6) . . ?
O9 Ni03 O23 90.44(7) . . ?
N13 Ni03 O9 90.43(7) . . ?
N13 Ni03 O20 76.41(7) . . ?
N13 Ni03 O23 79.05(7) . . ?
N13 Ni03 O56 173.30(8) . . ?
N13 Ni03 O73 88.12(9) . . ?
O23 Ni03 O20 155.45(6) . . ?
O56 Ni03 O9 94.15(7) . . ?
O56 Ni03 O20 108.52(6) . . ?
O56 Ni03 O23 96.01(7) . . ?
O56 Ni03 O73 87.24(9) . . ?
O73 Ni03 O9 178.41(8) . . ?
O73 Ni03 O20 91.34(11) . . ?
O73 Ni03 O23 88.64(11) . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.1(2) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
O21 Ni04 O32 86.60(6) . . ?
O21 Ni04 O35 92.88(8) . . ?
O21 Ni04 O74 174.90(10) . . ?
N25 Ni04 O21 88.82(7) . . ?
N25 Ni04 O32 75.26(7) . . ?
N25 Ni04 O35 78.83(8) . . ?
N25 Ni04 O67 173.40(8) . . ?
N25 Ni04 O74 90.59(8) . . ?
O35 Ni04 O32 154.09(7) . . ?
O67 Ni04 O21 93.04(8) . . ?
O67 Ni04 O32 111.16(6) . . ?
O67 Ni04 O35 94.74(8) . . ?
O67 Ni04 O74 88.11(9) . . ?
O74 Ni04 O32 88.36(9) . . ?
O74 Ni04 O35 91.97(10) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 120.9(2) . . ?
N1 C6 C10 113.55(19) . . ?
C5 C6 C10 125.6(2) . . ?
O8 C7 C2 114.77(18) . . ?
O9 C7 C2 118.44(17) . . ?
O9 C7 O8 126.79(19) . . ?
Ni01 O8 Ni02 106.16(6) . . ?
C7 O8 Ni01 134.77(14) . . ?
C7 O8 Ni02 114.23(13) . . ?
C7 O9 Ni03 128.05(13) . . ?
O11 C10 C6 115.14(19) . . ?
O12 C10 C6 118.4(2) . . ?
O12 C10 O11 126.4(2) . . ?
C10 O11 Ni02 114.96(14) . . ?
C14 N13 Ni03 120.91(14) . . ?
C14 N13 C18 121.81(19) . . ?
C18 N13 Ni03 117.15(16) . . ?
N13 C14 C15 121.3(2) . . ?
N13 C14 C19 113.67(18) . . ?
C15 C14 C19 125.0(2) . . ?
C14 C15 H15 121.4 . . ?
C14 C15 C16 117.2(2) . . ?
C16 C15 H15 121.4 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.3(2) . . ?
C18 C17 H17 120.8 . . ?
N13 C18 C17 120.2(2) . . ?
N13 C18 C22 113.98(19) . . ?
C17 C18 C22 125.8(2) . . ?
O20 C19 C14 114.38(19) . . ?
O21 C19 C14 118.52(18) . . ?
O21 C19 O20 127.1(2) . . ?
Ni01 O20 Ni03 107.96(7) . . ?
C19 O20 Ni01 133.69(14) . . ?
C19 O20 Ni03 114.40(13) . . ?
C19 O21 Ni04 129.38(14) . . ?
O23 C22 C18 114.8(2) . . ?
O24 C22 C18 118.8(2) . . ?
O24 C22 O23 126.4(2) . . ?
C22 O23 Ni03 114.90(16) . . ?
C26 N25 Ni04 121.66(13) . . ?
C26 N25 C30 121.4(2) . . ?
C30 N25 Ni04 116.87(17) . . ?
N25 C26 C27 121.6(2) . . ?
N25 C26 C31 113.68(17) . . ?
C27 C26 C31 124.7(2) . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.7(2) . . ?
C28 C27 H27 121.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(2) . . ?
C30 C29 H29 120.7 . . ?
N25 C30 C29 120.4(2) . . ?
N25 C30 C34 113.1(2) . . ?
C29 C30 C34 126.5(2) . . ?
O32 C31 C26 114.74(19) . . ?
O33 C31 C26 117.74(17) . . ?
O33 C31 O32 127.51(18) . . ?
Ni01 O32 Ni04 107.27(6) . . ?
C31 O32 Ni01 133.90(14) . . ?
C31 O32 Ni04 114.52(13) . . ?
C31 O33 Ni02 126.35(13) . . ?
O35 C34 C30 116.3(2) . . ?
O36 C34 C30 117.8(3) . . ?
O36 C34 O35 125.9(3) . . ?
C34 O35 Ni04 114.83(18) . . ?
C38 C37 C42 120.28(19) . . ?
C38 C37 C45 118.55(19) . . ?
C42 C37 C45 121.15(19) . . ?
C37 C38 H38 115(2) . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 125(2) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C43 122.43(19) . . ?
C41 C40 C39 119.75(18) . . ?
C41 C40 C43 117.79(19) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 120(2) . . ?
C41 C42 C37 119.8(2) . . ?
C41 C42 H42 120(2) . . ?
O44 C43 C40 119.17(18) . . ?
O44 C43 C51 119.91(18) . 3_656 ?
C51 C43 C40 120.86(18) 3_656 . ?
O46 C45 C37 116.82(18) . . ?
O46 C45 O47 124.67(18) . . ?
O47 C45 C37 118.50(19) . . ?
C45 O46 Ni01 131.11(13) . . ?
C45 O47 Ni02 116.36(14) . . ?
C49 C48 C54 118.64(18) . . ?
C53 C48 C49 120.47(18) . . ?
C53 C48 C54 120.88(18) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.52(19) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.67(18) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C43 122.81(18) . 3_656 ?
C52 C51 C43 117.55(18) . 3_656 ?
C52 C51 C50 119.51(18) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.69(19) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 119.14(18) . . ?
C48 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
O55 C54 C48 116.37(18) . . ?
O55 C54 O56 125.80(18) . . ?
O56 C54 C48 117.83(18) . . ?
C54 O55 Ni01 138.64(15) . . ?
C54 O56 Ni03 119.85(14) . . ?
C58 C57 C62 120.3(2) . . ?
C58 C57 C65 121.45(19) . . ?
C62 C57 C65 118.2(2) . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(2) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(2) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C63 118.2(2) . . ?
C61 C60 C59 119.4(2) . . ?
C61 C60 C63 122.3(2) . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(2) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 119.7(2) . . ?
C57 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C60 C63 C60 121.0(3) 3_656 . ?
O64 C63 C60 119.49(14) . . ?
O64 C63 C60 119.49(14) . 3_656 ?
O66 C65 C57 115.70(19) . . ?
O66 C65 O67 125.8(2) . . ?
O67 C65 C57 118.5(2) . . ?
C65 O66 Ni01 139.79(15) . . ?
C65 O67 Ni04 115.66(15) . . ?
C69 O68 Ni02 127.08(19) . . ?
O68 C69 H69 117.7 . . ?
O68 C69 N70 124.5(3) . . ?
N70 C69 H69 117.7 . . ?
C69 N70 C71 121.8(3) . . ?
C69 N70 C72 122.6(3) . . ?
C72 N70 C71 115.3(3) . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N70 C72 H72A 109.5 . . ?
N70 C72 H72B 109.5 . . ?
N70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Ni03 O73 H73A 128.3 . . ?
Ni03 O73 H73B 128.8 . . ?
H73A O73 H73B 102.9 . . ?
Ni04 O74 H74A 127.8 . . ?
Ni04 O74 H74B 129.8 . . ?
H74A O74 H74B 102.5 . . ?

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
N1 C2 C3 C4 1.1(4) . . . . ?
N1 C2 C7 O8 0.7(3) . . . . ?
N1 C2 C7 O9 -179.36(18) . . . . ?
N1 C6 C10 O11 1.0(3) . . . . ?
N1 C6 C10 O12 -179.6(2) . . . . ?
C2 N1 C6 C5 0.1(4) . . . . ?
C2 N1 C6 C10 179.8(2) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C2 C7 O8 Ni01 -152.76(14) . . . . ?
C2 C7 O8 Ni02 -1.6(2) . . . . ?
C2 C7 O9 Ni03 176.67(13) . . . . ?
Ni02 N1 C2 C3 -179.23(19) . . . . ?
Ni02 N1 C2 C7 0.7(3) . . . . ?
Ni02 N1 C6 C5 179.1(2) . . . . ?
Ni02 N1 C6 C10 -1.2(3) . . . . ?
Ni02 O68 C69 N70 -177.0(3) . . . . ?
Ni03 N13 C14 C15 176.06(18) . . . . ?
Ni03 N13 C14 C19 -4.5(3) . . . . ?
Ni03 N13 C18 C17 -176.20(19) . . . . ?
Ni03 N13 C18 C22 2.0(3) . . . . ?
C3 C2 C7 O8 -179.4(2) . . . . ?
C3 C2 C7 O9 0.6(3) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C5 C6 N1 -0.7(4) . . . . ?
C4 C5 C6 C10 179.6(3) . . . . ?
Ni04 N25 C26 C27 -176.69(16) . . . . ?
Ni04 N25 C26 C31 2.8(2) . . . . ?
Ni04 N25 C30 C29 176.67(17) . . . . ?
Ni04 N25 C30 C34 -3.0(3) . . . . ?
C5 C6 C10 O11 -179.3(2) . . . . ?
C5 C6 C10 O12 0.1(4) . . . . ?
C6 N1 C2 C3 -0.3(3) . . . . ?
C6 N1 C2 C7 179.62(19) . . . . ?
C6 C10 O11 Ni02 -0.3(3) . . . . ?
C7 C2 C3 C4 -178.9(3) . . . . ?
O8 C7 O9 Ni03 -3.4(3) . . . . ?
O9 C7 O8 Ni01 27.3(3) . . . . ?
O9 C7 O8 Ni02 178.50(16) . . . . ?
O12 C10 O11 Ni02 -179.7(2) . . . . ?
N13 C14 C15 C16 -0.2(4) . . . . ?
N13 C14 C19 O20 1.0(3) . . . . ?
N13 C14 C19 O21 -178.5(2) . . . . ?
N13 C18 C22 O23 -3.5(3) . . . . ?
N13 C18 C22 O24 176.8(2) . . . . ?
C14 N13 C18 C17 -0.2(4) . . . . ?
C14 N13 C18 C22 178.0(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C19 O20 Ni01 -151.88(15) . . . . ?
C14 C19 O20 Ni03 2.5(2) . . . . ?
C14 C19 O21 Ni04 172.21(15) . . . . ?
C15 C14 C19 O20 -179.7(2) . . . . ?
C15 C14 C19 O21 0.9(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 N13 0.2(4) . . . . ?
C16 C17 C18 C22 -177.8(3) . . . . ?
C17 C18 C22 O23 174.6(2) . . . . ?
C17 C18 C22 O24 -5.1(4) . . . . ?
C18 N13 C14 C15 0.2(4) . . . . ?
C18 N13 C14 C19 179.6(2) . . . . ?
C18 C22 O23 Ni03 3.3(3) . . . . ?
C19 C14 C15 C16 -179.6(2) . . . . ?
O20 C19 O21 Ni04 -7.2(4) . . . . ?
O21 C19 O20 Ni01 27.6(4) . . . . ?
O21 C19 O20 Ni03 -178.07(19) . . . . ?
O24 C22 O23 Ni03 -177.1(2) . . . . ?
N25 C26 C27 C28 0.0(3) . . . . ?
N25 C26 C31 O32 -4.3(2) . . . . ?
N25 C26 C31 O33 175.30(18) . . . . ?
N25 C30 C34 O35 3.9(4) . . . . ?
N25 C30 C34 O36 -174.7(3) . . . . ?
C26 N25 C30 C29 -1.3(3) . . . . ?
C26 N25 C30 C34 179.0(2) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C26 C31 O32 Ni01 -149.42(14) . . . . ?
C26 C31 O32 Ni04 3.7(2) . . . . ?
C26 C31 O33 Ni02 178.70(12) . . . . ?
C27 C26 C31 O32 175.19(19) . . . . ?
C27 C26 C31 O33 -5.2(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 N25 0.3(3) . . . . ?
C28 C29 C30 C34 180.0(2) . . . . ?
C29 C30 C34 O35 -175.8(3) . . . . ?
C29 C30 C34 O36 5.6(4) . . . . ?
C30 N25 C26 C27 1.1(3) . . . . ?
C30 N25 C26 C31 -179.39(19) . . . . ?
C30 C34 O35 Ni04 -2.8(3) . . . . ?
C31 C26 C27 C28 -179.4(2) . . . . ?
O32 C31 O33 Ni02 -1.8(3) . . . . ?
O33 C31 O32 Ni01 31.1(3) . . . . ?
O33 C31 O32 Ni04 -175.83(16) . . . . ?
O36 C34 O35 Ni04 175.6(3) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C37 C45 O46 Ni01 -121.50(18) . . . . ?
C37 C45 O47 Ni02 -173.77(15) . . . . ?
C38 C37 C42 C41 -1.3(4) . . . . ?
C38 C37 C45 O46 16.6(3) . . . . ?
C38 C37 C45 O47 -164.6(2) . . . . ?
C38 C39 C40 C41 -1.9(4) . . . . ?
C38 C39 C40 C43 -179.8(2) . . . . ?
C39 C40 C41 C42 1.7(4) . . . . ?
C39 C40 C43 O44 143.0(3) . . . . ?
C39 C40 C43 C51 -39.7(3) . . . 3_656 ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C41 C40 C43 O44 -34.9(3) . . . . ?
C41 C40 C43 C51 142.3(2) . . . 3_656 ?
C42 C37 C38 C39 1.2(4) . . . . ?
C42 C37 C45 O46 -162.0(2) . . . . ?
C42 C37 C45 O47 16.8(3) . . . . ?
C43 C40 C41 C42 179.7(2) . . . . ?
C43 C51 C52 C53 176.3(2) 3_656 . . . ?
C45 C37 C38 C39 -177.4(2) . . . . ?
C45 C37 C42 C41 177.2(2) . . . . ?
O46 C45 O47 Ni02 5.0(3) . . . . ?
O47 C45 O46 Ni01 59.7(3) . . . . ?
C48 C49 C50 C51 1.0(4) . . . . ?
C48 C54 O55 Ni01 -146.28(19) . . . . ?
C48 C54 O56 Ni03 -164.21(15) . . . . ?
C49 C48 C53 C52 -0.4(4) . . . . ?
C49 C48 C54 O55 14.9(3) . . . . ?
C49 C48 C54 O56 -165.3(2) . . . . ?
C49 C50 C51 C43 -176.8(2) . . . 3_656 ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C51 C52 C53 C48 0.4(4) . . . . ?
C53 C48 C49 C50 -0.3(4) . . . . ?
C53 C48 C54 O55 -166.1(2) . . . . ?
C53 C48 C54 O56 13.7(3) . . . . ?
C54 C48 C49 C50 178.7(2) . . . . ?
C54 C48 C53 C52 -179.4(2) . . . . ?
O55 C54 O56 Ni03 15.6(3) . . . . ?
O56 C54 O55 Ni01 33.9(4) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
C57 C65 O66 Ni01 -132.6(2) . . . . ?
C57 C65 O67 Ni04 -169.56(15) . . . . ?
C58 C57 C62 C61 0.3(4) . . . . ?
C58 C57 C65 O66 -163.2(2) . . . . ?
C58 C57 C65 O67 15.6(3) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C58 C59 C60 C63 174.7(2) . . . . ?
C59 C60 C61 C62 1.2(4) . . . . ?
C59 C60 C63 C60 152.5(3) . . . 3_656 ?
C59 C60 C63 O64 -27.5(3) . . . . ?
C60 C61 C62 C57 -1.0(4) . . . . ?
C61 C60 C63 C60 -32.2(2) . . . 3_656 ?
C61 C60 C63 O64 147.8(2) . . . . ?
C62 C57 C58 C59 0.0(4) . . . . ?
C62 C57 C65 O66 17.2(3) . . . . ?
C62 C57 C65 O67 -164.0(2) . . . . ?
C63 C60 C61 C62 -174.2(2) . . . . ?
C65 C57 C58 C59 -179.6(2) . . . . ?
C65 C57 C62 C61 180.0(2) . . . . ?
O66 C65 O67 Ni04 9.1(3) . . . . ?
O67 C65 O66 Ni01 48.7(4) . . . . ?
O68 C69 N70 C71 177.5(5) . . . . ?
O68 C69 N70 C72 3.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.894 -0.279 -0.886 8091.8 1575.8 ?
2 0.000 0.186 0.750 139.1 32.6 ?
3 0.000 0.814 0.250 139.1 32.6 ?
4 0.500 0.314 0.250 139.1 32.6 ?
5 0.500 0.686 0.750 139.1 32.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mh65_6
_database_code_depnum_ccdc_archive 'CCDC 1916387'
loop_
_audit_author_name
_audit_author_address
'Philjae Kang'
;Department of chemistry
South Korea
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C226 H152 N24 Ni18 O102, 6(C2 H8 N), 4(C3 H7 N O)'
_chemical_formula_sum            'C250 H228 N34 Ni18 O106'
_chemical_formula_weight         6461.43
_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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3576 1.0944 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.755(4)
_cell_length_b                   25.260(5)
_cell_length_c                   33.738(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.57(3)
_cell_angle_gamma                90
_cell_volume                     16803(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    247842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.868
_cell_measurement_theta_min      2.290
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6636
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            108494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.613
_diffrn_reflns_theta_min         1.290
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27721
_reflns_number_total             57564
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1854
_refine_ls_number_reflns         57564
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N174-C175 \\sim N174-C176 \\sim N164-C165 \\sim N164-C166
 with sigma of 0.001
3. Rigid bond restraints
 O172, C173, N174, C176, C175
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
 O167, C168, N169, C171, C170
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 O183, N185, C186, C184, C187
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C175 \\sim N174 \\sim C173 \\sim O172 \\sim C176: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.001
O183 \\sim N185 \\sim C186 \\sim C184 \\sim C187: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.001
5. Rigid body (RIGU) restrains
 C176, N174, C173, C175, O172
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C170
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 O183, N185, C186, C184, C187
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 O188, C189, N190, C192, C191
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C166, N164, C163, C165, O162
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
6.a Secondary CH2 refined with riding coordinates:
 N180(H18G,H18H), N049(H04A,H04B), N177(H17M,H17N)
6.b Me refined with riding coordinates:
 C166(H16G,H16H,H16I)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C78(H78), C39(H39), C5(H5), C85(H85), C83(H83), C103(H103),
 C27(H27), C77(H77), C74(H74), C28(H28), C86(H86), C94(H94), C15(H15), C41(H41),
  C98(H98), C102(H102), C95(H95), C75(H75), C63(H63), C106(H106), C82(H82),
 C64(H64), C17(H17), C125(H125), C53(H53), C51(H51), C29(H29), C147(H147),
 C105(H105), C65(H65), C114(H114), C158(H158), C16(H16), C148(H148), C122(H122),
  C40(H40), C52(H52), C115(H115), C135(H135), C97(H97), C123(H123), C168(H168),
 C118(H118), C136(H136), C137(H137), C126(H126), C117(H117), C149(H149),
 C163(H163), C184(H184), C173(H173), C189(H189)
6.d Idealised Me refined as rotating group:
 C182(H18I,H18J,H18K), C181(H18L,H18M,H18N), C161(H16A,H16B,H16C), C171(H17A,
 H17B,H17C), C056(H05A,H05B,H05C), C179(H17O,H17P,H17Q), C178(H17R,H17S,H17T),
 C170(H17D,H17E,H17F), C160(H16D,H16E,H16F), C05E(H05D,H05E,H05F), C175(H17G,
 H17H,H17I), C186(H18A,H18B,H18C), C187(H18D,H18E,H18F), C176(H17J,H17K,H17L),
 C165(H16J,H16K,H16L), C192(H19A,H19B,H19C), C191(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.62342(3) 0.18613(2) 0.64769(2) 0.02700(11) Uani 1 1 d . . . . .
Ni5 Ni 0.51088(3) 0.73818(2) 0.68686(2) 0.02760(11) Uani 1 1 d . . . . .
Ni1 Ni 0.47614(3) 0.24592(2) 0.67392(2) 0.02711(11) Uani 1 1 d . . . . .
Ni6 Ni 0.35860(3) 0.79792(2) 0.65891(2) 0.02917(12) Uani 1 1 d . . . . .
Ni7 Ni 0.56644(3) 0.77927(2) 0.77949(2) 0.02994(12) Uani 1 1 d . . . . .
Ni4 Ni 0.34500(3) 0.20133(2) 0.61017(2) 0.03183(12) Uani 1 1 d . . . . .
Ni3 Ni 0.44100(3) 0.20294(2) 0.76645(2) 0.03061(12) Uani 1 1 d . . . . .
Ni8 Ni 0.62600(3) 0.78291(2) 0.62210(2) 0.03287(12) Uani 1 1 d . . . . .
Ni9 Ni 0.67858(3) 0.15735(2) 0.49415(2) 0.03276(12) Uani 1 1 d . . . . .
O20 O 0.51516(14) 0.19895(10) 0.71964(8) 0.0292(6) Uani 1 1 d . . . . .
O68 O 0.60118(14) 0.78043(11) 0.68578(9) 0.0300(6) Uani 1 1 d . . . . .
O8 O 0.51392(14) 0.19567(10) 0.63333(8) 0.0293(6) Uani 1 1 d . . . . .
O56 O 0.48255(14) 0.78402(11) 0.73274(8) 0.0301(6) Uani 1 1 d . . . . .
O89 O 0.65828(15) 0.24981(10) 0.67781(8) 0.0316(6) Uani 1 1 d . . . . .
O32 O 0.38825(14) 0.20124(11) 0.67235(9) 0.0307(6) Uani 1 1 d . . . . .
O57 O 0.39155(15) 0.83343(11) 0.71380(9) 0.0326(6) Uani 1 1 d . . . . .
O21 O 0.59977(14) 0.14728(10) 0.69979(8) 0.0298(6) Uani 1 1 d . . . . .
O91 O 0.54668(15) 0.68531(10) 0.72815(9) 0.0320(6) Uani 1 1 d . . . . .
O108 O 0.44693(15) 0.29797(11) 0.71564(9) 0.0334(6) Uani 1 1 d . . . . .
O69 O 0.62080(15) 0.82594(11) 0.74277(9) 0.0325(6) Uani 1 1 d . . . . .
O88 O 0.55813(14) 0.29264(11) 0.67110(9) 0.0340(7) Uani 1 1 d . . . . .
O11 O 0.71632(14) 0.14643(11) 0.64815(9) 0.0310(6) Uani 1 1 d . . . . .
O92 O 0.62755(15) 0.71713(11) 0.77084(9) 0.0322(6) Uani 1 1 d . . . . .
O111 O 0.42804(15) 0.69185(11) 0.68331(10) 0.0352(7) Uani 1 1 d . . . . .
O47 O 0.26405(15) 0.83431(11) 0.65787(9) 0.0345(6) Uani 1 1 d . . . . .
O33 O 0.37847(15) 0.15729(11) 0.72981(9) 0.0340(6) Uani 1 1 d . . . . .
O45 O 0.54569(15) 0.83487(12) 0.61378(9) 0.0369(7) Uani 1 1 d . . . . .
O112 O 0.32780(16) 0.73387(11) 0.68596(9) 0.0351(7) Uani 1 1 d . . . . .
O131 O 0.55111(15) 0.69084(11) 0.64630(9) 0.0331(6) Uani 1 1 d . . . . .
O128 O 0.43194(16) 0.29716(11) 0.63423(9) 0.0356(7) Uani 1 1 d . . . . .
O141 O 0.63963(16) 0.23172(11) 0.59832(9) 0.0345(7) Uani 1 1 d . . . . .
O9 O 0.42756(14) 0.15686(11) 0.59746(9) 0.0334(6) Uani 1 1 d . . . . .
O44 O 0.46702(14) 0.79197(10) 0.64746(8) 0.0294(6) Uani 1 1 d . . . . .
O59 O 0.62140(16) 0.80289(12) 0.83074(9) 0.0365(7) Uani 1 1 d . . . . .
O109 O 0.37738(15) 0.26486(11) 0.75895(10) 0.0361(7) Uani 1 1 d . . . . .
O144 O 0.65840(15) 0.24547(12) 0.39294(9) 0.0348(7) Uani 1 1 d . . . . .
O23 O 0.39728(16) 0.17900(13) 0.81814(9) 0.0392(7) Uani 1 1 d . . . . .
O167 O 0.50705(17) 0.73374(12) 0.81424(9) 0.0384(7) Uani 1 1 d . U . . .
O80 O 0.81307(15) 0.48716(11) 0.73188(10) 0.0403(7) Uani 1 1 d . . . . .
O140 O 0.66857(17) 0.16922(11) 0.55525(9) 0.0364(7) Uani 1 1 d . . . . .
O129 O 0.37555(17) 0.26486(12) 0.58010(9) 0.0382(7) Uani 1 1 d . . . . .
O152 O 0.57610(16) 0.13364(11) 0.48473(9) 0.0381(7) Uani 1 1 d . . . . .
O143 O 0.68403(16) 0.17853(12) 0.43463(9) 0.0362(7) Uani 1 1 d . . . . .
O35 O 0.28334(16) 0.17205(13) 0.56228(10) 0.0416(7) Uani 1 1 d . . . . .
O153 O 0.51127(17) 0.06046(13) 0.47911(10) 0.0445(8) Uani 1 1 d . . . . .
O162 O 0.26688(17) 0.24695(14) 0.62952(11) 0.0484(8) Uani 1 1 d . U . . .
O157 O 0.50894(16) 0.24734(12) 0.80221(10) 0.0405(7) Uani 1 1 d . . . . .
O12 O 0.76234(16) 0.06923(13) 0.62917(11) 0.0449(8) Uani 1 1 d . . . . .
N1 N 0.59720(17) 0.12101(12) 0.61742(10) 0.0270(7) Uani 1 1 d . . . . .
O132 O 0.57395(18) 0.72743(13) 0.58887(10) 0.0445(8) Uani 1 1 d . . . . .
O71 O 0.67081(18) 0.81402(14) 0.57373(10) 0.0455(8) Uani 1 1 d . . . . .
N49 N 0.51268(19) 0.84174(13) 0.79405(10) 0.0318(7) Uani 1 1 d . . . . .
N37 N 0.37962(18) 0.86640(13) 0.63463(10) 0.0300(7) Uani 1 1 d . . . . .
O100 O 0.18128(17) 0.49453(12) 0.73322(13) 0.0536(10) Uani 1 1 d . . . . .
O48 O 0.21184(17) 0.91087(14) 0.63951(11) 0.0493(9) Uani 1 1 d . . . . .
N133 N 0.66138(19) 0.23376(13) 0.49589(10) 0.0316(7) Uani 1 1 d . . . . .
N25 N 0.30328(17) 0.13824(13) 0.63473(11) 0.0326(8) Uani 1 1 d . . . . .
N61 N 0.67639(17) 0.84373(13) 0.64764(11) 0.0312(7) Uani 1 1 d . . . . .
O155 O 0.78461(17) 0.14839(14) 0.50238(12) 0.0496(9) Uani 1 1 d . . . . .
N13 N 0.49607(18) 0.13896(13) 0.78035(11) 0.0315(7) Uani 1 1 d . . . . .
O36 O 0.20096(18) 0.11292(15) 0.54794(12) 0.0563(10) Uani 1 1 d . . . . .
O172 O 0.7046(2) 0.73139(17) 0.62858(17) 0.0747(12) Uani 1 1 d . U . . .
N145 N 0.68735(19) 0.08037(14) 0.49237(11) 0.0358(8) Uani 1 1 d . . . . .
O60 O 0.6205(2) 0.86333(16) 0.87899(12) 0.0599(10) Uani 1 1 d . . . . .
O72 O 0.7434(2) 0.87664(18) 0.55688(11) 0.0642(11) Uani 1 1 d . . . . .
C50 C 0.4568(2) 0.85633(16) 0.77316(13) 0.0331(9) Uani 1 1 d . . . . .
O120 O 0.4018(3) 0.51691(15) 0.49654(12) 0.0830(16) Uani 1 1 d . . . . .
N180 N 0.4556(2) 0.18619(16) 0.48039(12) 0.0446(9) Uani 1 1 d . . . . .
H18G H 0.437038 0.195463 0.456691 0.054 Uiso 1 1 calc R . . . .
H18H H 0.492355 0.166958 0.476550 0.054 Uiso 1 1 calc R . . . .
C10 C 0.7144(2) 0.10091(16) 0.63111(13) 0.0317(9) Uani 1 1 d . . . . .
C55 C 0.4414(2) 0.82241(15) 0.73658(13) 0.0309(9) Uani 1 1 d . . . . .
O24 O 0.4157(2) 0.1229(2) 0.86860(13) 0.0811(15) Uani 1 1 d . . . . .
C2 C 0.5350(2) 0.11538(15) 0.60114(12) 0.0285(8) Uani 1 1 d . . . . .
C84 C 0.6448(2) 0.63334(16) 0.74005(13) 0.0317(9) Uani 1 1 d . . . . .
C4 C 0.5664(2) 0.03280(16) 0.57302(13) 0.0338(9) Uani 1 1 d . . . . .
H4 H 0.555699 0.002664 0.558088 0.041 Uiso 1 1 calc R . . . .
C62 C 0.6697(2) 0.85669(16) 0.68453(14) 0.0333(9) Uani 1 1 d . . . . .
C3 C 0.5178(2) 0.07140(15) 0.57845(12) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.474108 0.067640 0.566902 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4875(2) 0.15967(15) 0.61144(12) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.6461(2) 0.08520(16) 0.61234(13) 0.0313(8) Uani 1 1 d . . . . .
C26 C 0.3182(2) 0.12546(16) 0.67228(14) 0.0355(9) Uani 1 1 d . . . . .
C14 C 0.5441(2) 0.12280(16) 0.75688(13) 0.0331(9) Uani 1 1 d . . . . .
C73 C 0.6547(2) 0.34344(16) 0.68759(13) 0.0331(9) Uani 1 1 d . . . . .
C104 C 0.3328(2) 0.64077(16) 0.69589(13) 0.0335(9) Uani 1 1 d . . . . .
C38 C 0.4419(2) 0.87690(17) 0.62376(13) 0.0333(9) Uani 1 1 d . . . . .
C79 C 0.7521(2) 0.48871(16) 0.72200(13) 0.0329(9) Uani 1 1 d . . . . .
C78 C 0.7246(2) 0.34938(16) 0.68584(13) 0.0344(9) Uani 1 1 d . . . . .
H78 H 0.750907 0.321244 0.677824 0.041 Uiso 1 1 calc R . . . .
C42 C 0.3303(2) 0.90218(16) 0.63167(13) 0.0330(9) Uani 1 1 d . . . . .
C19 C 0.5548(2) 0.15890(15) 0.72189(12) 0.0296(8) Uani 1 1 d . . . . .
C76 C 0.7159(2) 0.43953(16) 0.70817(14) 0.0345(9) Uani 1 1 d . . . . .
C87 C 0.6203(2) 0.29122(15) 0.67821(12) 0.0295(8) Uani 1 1 d . . . . .
C110 C 0.3651(2) 0.69349(16) 0.68758(12) 0.0324(9) Uani 1 1 d . . . . .
C139 C 0.6530(2) 0.21590(16) 0.56486(13) 0.0336(9) Uani 1 1 d . . . . .
C39 C 0.4577(3) 0.92695(17) 0.61040(14) 0.0380(10) Uani 1 1 d . . . . .
H39 H 0.501242 0.934723 0.603177 0.046 Uiso 1 1 calc R . . . .
C93 C 0.3513(2) 0.34882(16) 0.73073(13) 0.0335(9) Uani 1 1 d . . . . .
C67 C 0.6267(2) 0.81849(15) 0.70708(13) 0.0309(8) Uani 1 1 d . . . . .
C81 C 0.7142(2) 0.53903(16) 0.72744(13) 0.0332(9) Uani 1 1 d . . . . .
C31 C 0.3668(2) 0.16377(16) 0.69378(13) 0.0318(9) Uani 1 1 d . . . . .
C5 C 0.6322(2) 0.04022(17) 0.59055(13) 0.0342(9) Uani 1 1 d . . . . .
H5 H 0.665792 0.015019 0.587425 0.041 Uiso 1 1 calc R . . . .
C142 C 0.6681(2) 0.22591(16) 0.42692(13) 0.0332(9) Uani 1 1 d . . . . .
C151 C 0.5665(2) 0.08330(17) 0.48331(13) 0.0368(10) Uani 1 1 d . . . . .
C85 C 0.6980(2) 0.61792(16) 0.76656(13) 0.0335(9) Uani 1 1 d . . . . .
H85 H 0.710298 0.639087 0.788385 0.040 Uiso 1 1 calc R . . . .
N159 N 0.5991(2) 0.29902(19) 0.81488(14) 0.0550(12) Uani 1 1 d . . . . .
C66 C 0.7091(2) 0.87455(18) 0.62318(14) 0.0374(10) Uani 1 1 d . . . . .
C134 C 0.6512(2) 0.25665(17) 0.53128(13) 0.0349(9) Uani 1 1 d . . . . .
C43 C 0.4894(2) 0.83107(17) 0.62889(13) 0.0338(9) Uani 1 1 d . . . . .
C83 C 0.6278(2) 0.60205(16) 0.70682(14) 0.0375(10) Uani 1 1 d . . . . .
H83 H 0.593382 0.612748 0.688510 0.045 Uiso 1 1 calc R . . . .
C103 C 0.2628(2) 0.63643(17) 0.69581(15) 0.0405(10) Uani 1 1 d . . . . .
H103 H 0.235459 0.665783 0.690068 0.049 Uiso 1 1 calc R . . . .
C130 C 0.5501(2) 0.69073(17) 0.60984(14) 0.0361(9) Uani 1 1 d . . . . .
C96 C 0.2785(2) 0.44266(17) 0.72377(15) 0.0392(10) Uani 1 1 d . . . . .
C27 C 0.2905(2) 0.08110(16) 0.68915(16) 0.0381(10) Uani 1 1 d . . . . .
H27 H 0.301450 0.072203 0.715517 0.046 Uiso 1 1 calc R . . . .
C77 C 0.7545(2) 0.39693(17) 0.69599(15) 0.0399(10) Uani 1 1 d . . . . .
H77 H 0.801147 0.400811 0.694731 0.048 Uiso 1 1 calc R . . . .
C138 C 0.6579(2) 0.26152(17) 0.46258(13) 0.0362(9) Uani 1 1 d . . . . .
C18 C 0.4823(2) 0.11379(19) 0.81276(14) 0.0403(10) Uani 1 1 d . . . . .
C74 C 0.6164(2) 0.38529(17) 0.69926(14) 0.0359(9) Uani 1 1 d . . . . .
H74 H 0.569727 0.381329 0.700155 0.043 Uiso 1 1 calc R . . . .
C28 C 0.2462(2) 0.05053(16) 0.66580(16) 0.0429(11) Uani 1 1 d . . . . .
H28 H 0.227858 0.019914 0.676058 0.051 Uiso 1 1 calc R . . . .
C46 C 0.2628(2) 0.88158(17) 0.64378(13) 0.0358(9) Uani 1 1 d . . . . .
C30 C 0.2592(2) 0.10988(16) 0.61175(15) 0.0371(10) Uani 1 1 d . . . . .
C146 C 0.6313(2) 0.05124(16) 0.48811(13) 0.0347(9) Uani 1 1 d . . . . .
C86 C 0.7329(2) 0.57066(16) 0.76051(13) 0.0347(9) Uani 1 1 d . . . . .
H86 H 0.768325 0.560309 0.778289 0.042 Uiso 1 1 calc R . . . .
C101 C 0.2742(2) 0.54357(17) 0.71158(15) 0.0379(10) Uani 1 1 d . . . . .
C94 C 0.3064(2) 0.36196(18) 0.75863(14) 0.0406(10) Uani 1 1 d . . . . .
H94 H 0.300833 0.339317 0.779911 0.049 Uiso 1 1 calc R . . . .
C107 C 0.3943(2) 0.30023(16) 0.73511(13) 0.0350(9) Uani 1 1 d . . . . .
C15 C 0.5805(2) 0.07692(17) 0.76615(15) 0.0399(10) Uani 1 1 d . . . . .
H15 H 0.613640 0.064903 0.749939 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3422(3) 0.95291(17) 0.61778(14) 0.0391(10) Uani 1 1 d . . . . .
H41 H 0.307527 0.977797 0.615127 0.047 Uiso 1 1 calc R . . . .
C34 C 0.2459(2) 0.13320(19) 0.57048(15) 0.0421(11) Uani 1 1 d . . . . .
C98 C 0.3573(3) 0.38139(17) 0.69835(15) 0.0431(11) Uani 1 1 d . . . . .
H98 H 0.385563 0.371470 0.678593 0.052 Uiso 1 1 calc R . . . .
C102 C 0.2338(2) 0.58828(18) 0.70429(16) 0.0434(11) Uani 1 1 d . . . . .
H102 H 0.186962 0.585630 0.705140 0.052 Uiso 1 1 calc R . . . .
C90 C 0.6035(2) 0.68201(16) 0.74686(13) 0.0327(9) Uani 1 1 d . . . . .
C95 C 0.2696(2) 0.40828(18) 0.75549(15) 0.0401(10) Uani 1 1 d . . . . .
H95 H 0.238894 0.416606 0.774367 0.048 Uiso 1 1 calc R . . . .
C75 C 0.6461(2) 0.43316(16) 0.70968(14) 0.0364(10) Uani 1 1 d . . . . .
H75 H 0.619498 0.461110 0.717704 0.044 Uiso 1 1 calc R . . . .
C63 C 0.6967(2) 0.90281(17) 0.70072(15) 0.0395(10) Uani 1 1 d . . . . .
H63 H 0.691475 0.911692 0.727108 0.047 Uiso 1 1 calc R . . . .
C106 C 0.3435(2) 0.54858(17) 0.71166(16) 0.0420(11) Uani 1 1 d . . . . .
H106 H 0.371010 0.519250 0.717060 0.050 Uiso 1 1 calc R . . . .
C58 C 0.5978(3) 0.8431(2) 0.84840(14) 0.0422(11) Uani 1 1 d . . . . .
C82 C 0.6622(2) 0.55495(16) 0.70100(14) 0.0383(10) Uani 1 1 d . . . . .
H82 H 0.649997 0.533977 0.679050 0.046 Uiso 1 1 calc R . . . .
C127 C 0.4068(2) 0.30073(17) 0.59963(13) 0.0354(9) Uani 1 1 d . . . . .
C64 C 0.7318(2) 0.93535(18) 0.67614(16) 0.0423(11) Uani 1 1 d . . . . .
H64 H 0.751243 0.966485 0.686157 0.051 Uiso 1 1 calc R . . . .
C99 C 0.2398(2) 0.49393(17) 0.72321(16) 0.0418(11) Uani 1 1 d . . . . .
C54 C 0.5349(2) 0.86707(17) 0.82721(13) 0.0363(10) Uani 1 1 d . . . . .
C116 C 0.4186(3) 0.45722(19) 0.55017(15) 0.0511(13) Uani 1 1 d . . . . .
C124 C 0.5188(3) 0.64387(18) 0.58911(14) 0.0422(11) Uani 1 1 d . . . . .
C17 C 0.5171(3) 0.0679(2) 0.82394(17) 0.0504(13) Uani 1 1 d . . . . .
H17 H 0.507449 0.049885 0.846981 0.060 Uiso 1 1 calc R . . . .
C125 C 0.5292(3) 0.63322(19) 0.54949(15) 0.0467(12) Uani 1 1 d . . . . .
H125 H 0.557219 0.654974 0.535441 0.056 Uiso 1 1 calc R . . . .
C53 C 0.4988(3) 0.91085(18) 0.84050(15) 0.0456(12) Uani 1 1 d . . . . .
H53 H 0.513405 0.928578 0.863640 0.055 Uiso 1 1 calc R . . . .
C70 C 0.7083(2) 0.8540(2) 0.58096(15) 0.0458(12) Uani 1 1 d . . . . .
C51 C 0.4198(3) 0.89934(17) 0.78462(14) 0.0398(10) Uani 1 1 d . . . . .
H51 H 0.380776 0.909552 0.769697 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2289(2) 0.06570(18) 0.62655(16) 0.0430(11) Uani 1 1 d . . . . .
H29 H 0.197605 0.046275 0.610813 0.052 Uiso 1 1 calc R . . . .
C147 C 0.6356(3) -0.00384(18) 0.48915(14) 0.0420(11) Uani 1 1 d . . . . .
H147 H 0.596637 -0.024580 0.487141 0.050 Uiso 1 1 calc R . . . .
C105 C 0.3726(2) 0.59690(18) 0.70376(16) 0.0422(11) Uani 1 1 d . . . . .
H105 H 0.419557 0.599773 0.703755 0.051 Uiso 1 1 calc R . . . .
C65 C 0.7381(2) 0.92186(19) 0.63662(16) 0.0451(12) Uani 1 1 d . . . . .
H65 H 0.760960 0.943737 0.619762 0.054 Uiso 1 1 calc R . . . .
C114 C 0.4591(3) 0.39035(18) 0.59684(15) 0.0440(11) Uani 1 1 d . . . . .
H114 H 0.488760 0.379886 0.617887 0.053 Uiso 1 1 calc R . . . .
C158 C 0.5522(3) 0.2767(2) 0.79120(15) 0.0444(11) Uani 1 1 d . . . . .
H158 H 0.552278 0.283997 0.764186 0.053 Uiso 1 1 calc R . . . .
N049 N 0.3462(2) 0.2681(2) 0.85763(15) 0.0636(13) Uani 1 1 d . . . . .
H04A H 0.355264 0.242888 0.840334 0.076 Uiso 1 1 calc R . . . .
H04B H 0.310572 0.286180 0.847382 0.076 Uiso 1 1 calc R . . . .
C113 C 0.4111(3) 0.35548(17) 0.58113(14) 0.0389(10) Uani 1 1 d . . . . .
C22 C 0.4277(3) 0.1393(2) 0.83580(15) 0.0461(12) Uani 1 1 d . . . . .
C16 C 0.5661(3) 0.0495(2) 0.80014(16) 0.0496(13) Uani 1 1 d . . . . .
H16 H 0.589678 0.018650 0.806930 0.060 Uiso 1 1 calc R . . . .
C148 C 0.6993(3) -0.0270(2) 0.49325(17) 0.0555(14) Uani 1 1 d . . . . .
H148 H 0.703600 -0.063673 0.493254 0.067 Uiso 1 1 calc R . . . .
C122 C 0.4507(3) 0.56550(19) 0.59238(15) 0.0493(13) Uani 1 1 d . . . . .
H122 H 0.425483 0.542449 0.607098 0.059 Uiso 1 1 calc R . . . .
C40 C 0.4075(3) 0.96521(17) 0.60800(14) 0.0409(10) Uani 1 1 d . . . . .
H40 H 0.417535 0.999304 0.599791 0.049 Uiso 1 1 calc R . . . .
C52 C 0.4409(3) 0.92715(18) 0.81834(15) 0.0455(12) Uani 1 1 d . . . . .
H52 H 0.416617 0.956497 0.826169 0.055 Uiso 1 1 calc R . . . .
N177 N 0.8309(3) 0.2049(2) 0.63422(16) 0.0709(16) Uani 1 1 d . . . . .
H17M H 0.793180 0.190112 0.642189 0.085 Uiso 1 1 calc R . . . .
H17N H 0.844051 0.229674 0.651822 0.085 Uiso 1 1 calc R . . . .
C115 C 0.4636(3) 0.44136(19) 0.58130(15) 0.0494(13) Uani 1 1 d . . . . .
H115 H 0.496512 0.464671 0.591720 0.059 Uiso 1 1 calc R . . . .
C135 C 0.6393(3) 0.31000(18) 0.53392(15) 0.0447(11) Uani 1 1 d . . . . .
H135 H 0.632544 0.325792 0.558255 0.054 Uiso 1 1 calc R . . . .
C97 C 0.3221(3) 0.42843(18) 0.69478(16) 0.0468(12) Uani 1 1 d . . . . .
H97 H 0.327476 0.450488 0.673130 0.056 Uiso 1 1 calc R . . . .
C123 C 0.4797(3) 0.61015(19) 0.61024(15) 0.0478(12) Uani 1 1 d . . . . .
H123 H 0.472735 0.617408 0.636701 0.057 Uiso 1 1 calc R . . . .
C150 C 0.7495(3) 0.0596(2) 0.49697(18) 0.0519(13) Uani 1 1 d . . . . .
C168 C 0.4590(3) 0.7060(2) 0.80177(16) 0.0490(11) Uani 1 1 d . U . . .
H168 H 0.454017 0.699647 0.774597 0.059 Uiso 1 1 calc R . . . .
C118 C 0.3669(3) 0.37038(19) 0.54975(15) 0.0472(12) Uani 1 1 d . . . . .
H118 H 0.334782 0.346586 0.539054 0.057 Uiso 1 1 calc R . . . .
C182 C 0.4064(3) 0.1534(2) 0.50129(16) 0.0520(13) Uani 1 1 d . . . . .
H18I H 0.392066 0.124016 0.484781 0.078 Uiso 1 1 calc GR . . . .
H18J H 0.367749 0.174540 0.506833 0.078 Uiso 1 1 calc GR . . . .
H18K H 0.427695 0.140445 0.525757 0.078 Uiso 1 1 calc GR . . . .
N169 N 0.4151(3) 0.6852(2) 0.82408(15) 0.0673(13) Uani 1 1 d . U . . .
C136 C 0.6377(3) 0.33989(19) 0.49918(15) 0.0497(13) Uani 1 1 d . . . . .
H136 H 0.631816 0.376380 0.500212 0.060 Uiso 1 1 calc R . . . .
C119 C 0.4244(4) 0.5096(2) 0.53019(16) 0.0598(16) Uani 1 1 d . . . . .
C121 C 0.4592(3) 0.5550(2) 0.55255(16) 0.0544(14) Uani 1 1 d . . . . .
C137 C 0.6449(3) 0.31489(18) 0.46289(15) 0.0436(11) Uani 1 1 d . . . . .
H137 H 0.640870 0.333998 0.439303 0.052 Uiso 1 1 calc R . . . .
C126 C 0.4971(3) 0.58934(19) 0.53087(15) 0.0509(13) Uani 1 1 d . . . . .
H126 H 0.501435 0.583333 0.503943 0.061 Uiso 1 1 calc R . . . .
C181 C 0.4762(3) 0.2352(2) 0.50330(17) 0.0542(13) Uani 1 1 d . . . . .
H18L H 0.508148 0.254974 0.488907 0.081 Uiso 1 1 calc GR . . . .
H18M H 0.496627 0.225442 0.528797 0.081 Uiso 1 1 calc GR . . . .
H18N H 0.436839 0.256663 0.506821 0.081 Uiso 1 1 calc GR . . . .
C117 C 0.3708(3) 0.4210(2) 0.53441(17) 0.0572(15) Uani 1 1 d . . . . .
H117 H 0.341070 0.430995 0.513269 0.069 Uiso 1 1 calc R . . . .
C161 C 0.6037(3) 0.2890(3) 0.85712(18) 0.0625(16) Uani 1 1 d . . . . .
H16A H 0.584420 0.318295 0.870670 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.650423 0.284937 0.866185 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.579270 0.257273 0.862566 0.094 Uiso 1 1 calc GR . . . .
C154 C 0.8046(3) 0.1007(2) 0.5017(2) 0.0679(18) Uani 1 1 d . . . . .
C149 C 0.7560(3) 0.0043(2) 0.4973(2) 0.0687(18) Uani 1 1 d . . . . .
H149 H 0.798797 -0.011119 0.500274 0.082 Uiso 1 1 calc R . . . .
C171 C 0.4159(3) 0.6917(3) 0.86693(17) 0.0663(16) Uani 1 1 d . U . . .
H17A H 0.431054 0.659502 0.879688 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.371052 0.700016 0.874434 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.446226 0.720014 0.874967 0.099 Uiso 1 1 calc GR . . . .
O156 O 0.8637(3) 0.0849(2) 0.5045(3) 0.161(4) Uani 1 1 d . . . . .
N174 N 0.7810(3) 0.6734(3) 0.64782(18) 0.1053(14) Uani 1 1 d D U . . .
C056 C 0.4033(3) 0.3034(3) 0.8615(2) 0.082(2) Uani 1 1 d . . . . .
H05A H 0.417923 0.311822 0.835624 0.124 Uiso 1 1 calc GR . . . .
H05B H 0.439740 0.286667 0.876939 0.124 Uiso 1 1 calc GR . . . .
H05C H 0.390433 0.335346 0.874506 0.124 Uiso 1 1 calc GR . . . .
N185 N 0.7106(7) 0.4846(4) 0.6000(3) 0.156(2) Uani 1 1 d . U . . .
C179 C 0.8169(4) 0.2292(4) 0.5959(2) 0.102(3) Uani 1 1 d . . . . .
H17O H 0.795780 0.203736 0.577948 0.152 Uiso 1 1 calc GR . . . .
H17P H 0.858525 0.241140 0.585734 0.152 Uiso 1 1 calc GR . . . .
H17Q H 0.786974 0.258744 0.598517 0.152 Uiso 1 1 calc GR . . . .
C178 C 0.8875(4) 0.1619(3) 0.6327(2) 0.086(2) Uani 1 1 d . . . . .
H17R H 0.881401 0.142426 0.608268 0.129 Uiso 1 1 calc GR . . . .
H17S H 0.884589 0.138064 0.654698 0.129 Uiso 1 1 calc GR . . . .
H17T H 0.931140 0.178652 0.634135 0.129 Uiso 1 1 calc GR . . . .
C163 C 0.2425(5) 0.2845(3) 0.6141(3) 0.105(3) Uani 1 1 d . U . . .
H163 H 0.252439 0.290991 0.588013 0.126 Uiso 1 1 calc R . . . .
C170 C 0.3590(5) 0.6523(4) 0.8074(2) 0.142(2) Uani 1 1 d . U . . .
H17D H 0.341983 0.666885 0.782465 0.212 Uiso 1 1 calc GR . . . .
H17E H 0.323330 0.651615 0.825483 0.212 Uiso 1 1 calc GR . . . .
H17F H 0.374977 0.616947 0.803401 0.212 Uiso 1 1 calc GR . . . .
C160 C 0.6505(4) 0.3338(3) 0.8007(2) 0.091(3) Uani 1 1 d . . . . .
H16D H 0.634841 0.348546 0.775550 0.136 Uiso 1 1 calc GR . . . .
H16E H 0.691411 0.314104 0.797642 0.136 Uiso 1 1 calc GR . . . .
H16F H 0.659403 0.361873 0.819498 0.136 Uiso 1 1 calc GR . . . .
C05E C 0.3271(4) 0.2428(4) 0.8943(2) 0.093(3) Uani 1 1 d . . . . .
H05D H 0.289313 0.219540 0.888455 0.140 Uiso 1 1 calc GR . . . .
H05E H 0.314642 0.269384 0.912773 0.140 Uiso 1 1 calc GR . . . .
H05F H 0.364797 0.222750 0.905607 0.140 Uiso 1 1 calc GR . . . .
N164 N 0.2000(5) 0.3200(3) 0.6316(2) 0.137(3) Uani 1 1 d D U . . .
C175 C 0.8131(4) 0.6540(3) 0.6838(2) 0.1060(14) Uani 1 1 d D U . A 1
H17G H 0.797891 0.618573 0.688417 0.159 Uiso 1 1 calc GR . . A 1
H17H H 0.801709 0.676324 0.705424 0.159 Uiso 1 1 calc GR . . A 1
H17I H 0.861361 0.654008 0.681819 0.159 Uiso 1 1 calc GR . . A 1
O183 O 0.8022(6) 0.5266(3) 0.6245(3) 0.195(3) Uani 1 1 d . U . . .
C166 C 0.1867(5) 0.3096(4) 0.6718(3) 0.125(3) Uani 1 1 d D U . . .
H16G H 0.156930 0.336358 0.681037 0.188 Uiso 1 1 calc R . . . .
H16H H 0.165545 0.275534 0.673610 0.188 Uiso 1 1 calc R . . . .
H16I H 0.228487 0.309905 0.687898 0.188 Uiso 1 1 calc R . . . .
C186 C 0.6678(7) 0.5354(4) 0.5907(3) 0.156(2) Uani 1 1 d . U . . .
H18A H 0.694385 0.566101 0.597952 0.234 Uiso 1 1 calc GR . . . .
H18B H 0.627992 0.534712 0.605596 0.234 Uiso 1 1 calc GR . . . .
H18C H 0.654715 0.536606 0.562831 0.234 Uiso 1 1 calc GR . . . .
C184 C 0.7724(10) 0.4856(5) 0.6139(5) 0.195(3) Uani 1 1 d . U . . .
H184 H 0.796027 0.453758 0.616181 0.234 Uiso 1 1 calc R . . . .
C187 C 0.6756(7) 0.4356(4) 0.5946(3) 0.156(2) Uani 1 1 d . U . . .
H18D H 0.631555 0.438434 0.605007 0.234 Uiso 1 1 calc GR . . . .
H18E H 0.700891 0.408081 0.608405 0.234 Uiso 1 1 calc GR . . . .
H18F H 0.670584 0.427281 0.566818 0.234 Uiso 1 1 calc GR . . . .
C176 C 0.8034(4) 0.6571(3) 0.6105(2) 0.1065(14) Uani 1 1 d D U . . .
H17J H 0.847358 0.671789 0.606906 0.160 Uiso 1 1 calc GR . . . .
H17K H 0.771896 0.669195 0.589646 0.160 Uiso 1 1 calc GR . . . .
H17L H 0.805974 0.619120 0.609780 0.160 Uiso 1 1 calc GR . . . .
C173 C 0.7312(4) 0.7112(3) 0.6532(3) 0.0905(15) Uani 1 1 d . U . . .
H173 H 0.720451 0.719521 0.678948 0.109 Uiso 1 1 calc R . . . .
C165 C 0.1680(8) 0.3595(5) 0.6069(4) 0.261(7) Uani 1 1 d D U . . .
H16J H 0.189335 0.393045 0.612394 0.392 Uiso 1 1 calc GR . . . .
H16K H 0.120888 0.361611 0.612164 0.392 Uiso 1 1 calc GR . . . .
H16L H 0.172220 0.350344 0.579568 0.392 Uiso 1 1 calc GR . . . .
O188 O 1.03666(18) 0.58098(14) 0.82842(11) 0.0491(8) Uani 1 1 d . U . . .
N190 N 1.0014(2) 0.50046(17) 0.80386(14) 0.0513(10) Uani 1 1 d . U . . .
C189 C 0.9963(3) 0.5446(2) 0.8233(2) 0.0625(14) Uani 1 1 d . U . . .
H189 H 0.955506 0.549187 0.835284 0.075 Uiso 1 1 calc R . . . .
C192 C 0.9527(4) 0.4601(3) 0.7970(2) 0.080(2) Uani 1 1 d . U . . .
H19A H 0.912870 0.468503 0.810674 0.120 Uiso 1 1 calc GR . . . .
H19B H 0.971124 0.427063 0.806678 0.120 Uiso 1 1 calc GR . . . .
H19C H 0.941014 0.457372 0.769049 0.120 Uiso 1 1 calc GR . . . .
C191 C 1.0679(5) 0.4916(4) 0.7848(4) 0.139(4) Uani 1 1 d . U . . .
H19D H 1.060073 0.491197 0.756452 0.209 Uiso 1 1 calc GR . . . .
H19E H 1.087048 0.458373 0.793583 0.209 Uiso 1 1 calc GR . . . .
H19F H 1.098852 0.519707 0.792360 0.209 Uiso 1 1 calc GR . . . .


_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
Ni2 O8 2.200(3) . ?
Ni2 O89 2.002(3) . ?
Ni2 O21 2.091(3) . ?
Ni2 O11 2.091(3) . ?
Ni2 O141 2.066(3) . ?
Ni2 N1 1.988(3) . ?
Ni5 O68 2.081(3) . ?
Ni5 O56 2.039(3) . ?
Ni5 O91 2.025(3) . ?
Ni5 O111 2.009(3) . ?
Ni5 O131 2.017(3) . ?
Ni5 O44 2.055(3) . ?
Ni1 O20 2.057(3) . ?
Ni1 O8 2.042(3) . ?
Ni1 O32 2.069(3) . ?
Ni1 O108 2.035(3) . ?
Ni1 O88 2.011(3) . ?
Ni1 O128 2.021(3) . ?
Ni6 O57 2.123(3) . ?
Ni6 O47 2.080(3) . ?
Ni6 O112 1.972(3) . ?
Ni6 O44 2.205(3) . ?
Ni6 O144 2.074(3) 3_666 ?
Ni6 N37 1.969(3) . ?
Ni7 O56 2.219(3) . ?
Ni7 O69 2.060(3) . ?
Ni7 O92 2.013(3) . ?
Ni7 O59 2.071(3) . ?
Ni7 O167 2.060(3) . ?
Ni7 N49 1.981(3) . ?
Ni4 O32 2.215(3) . ?
Ni4 O9 2.048(3) . ?
Ni4 O129 2.011(3) . ?
Ni4 O35 2.097(3) . ?
Ni4 O162 2.064(3) . ?
Ni4 N25 1.998(4) . ?
Ni3 O20 2.223(3) . ?
Ni3 O33 2.048(3) . ?
Ni3 O109 2.012(3) . ?
Ni3 O23 2.083(3) . ?
Ni3 O157 2.077(3) . ?
Ni3 N13 1.988(3) . ?
Ni8 O68 2.234(3) . ?
Ni8 O45 2.065(3) . ?
Ni8 O132 2.033(3) . ?
Ni8 O71 2.060(3) . ?
Ni8 N61 1.997(3) . ?
Ni8 O172 2.027(4) . ?
Ni9 O140 2.105(3) . ?
Ni9 O152 2.116(3) . ?
Ni9 O143 2.088(3) . ?
Ni9 N133 1.961(3) . ?
Ni9 O155 2.108(3) . ?
Ni9 N145 1.953(3) . ?
O20 C19 1.279(5) . ?
O68 C67 1.284(5) . ?
O8 C7 1.263(5) . ?
O56 C55 1.278(5) . ?
O89 C87 1.288(5) . ?
O32 C31 1.279(5) . ?
O57 C55 1.242(5) . ?
O21 C19 1.230(5) . ?
O91 C90 1.257(5) . ?
O108 C107 1.266(5) . ?
O69 C67 1.231(5) . ?
O88 C87 1.237(5) . ?
O11 C10 1.285(5) . ?
O92 C90 1.272(5) . ?
O111 C110 1.261(5) . ?
O47 C46 1.285(5) . ?
O33 C31 1.234(5) . ?
O45 C43 1.256(5) . ?
O112 C110 1.258(5) . ?
O131 C130 1.229(5) . ?
O128 C127 1.243(5) . ?
O141 C139 1.241(5) . ?
O9 C7 1.250(5) . ?
O44 C43 1.264(5) . ?
O59 C58 1.281(6) . ?
O109 C107 1.261(5) . ?
O144 C142 1.252(5) . ?
O23 C22 1.295(6) . ?
O167 C168 1.231(6) . ?
O80 C79 1.231(5) . ?
O140 C139 1.266(5) . ?
O129 C127 1.259(5) . ?
O152 C151 1.286(5) . ?
O143 C142 1.261(5) . ?
O35 C34 1.269(6) . ?
O153 C151 1.234(6) . ?
O162 C163 1.170(8) . ?
O157 C158 1.207(6) . ?
O12 C10 1.245(5) . ?
N1 C2 1.321(5) . ?
N1 C6 1.342(5) . ?
O132 C130 1.274(5) . ?
O71 C70 1.268(6) . ?
N49 C50 1.325(6) . ?
N49 C54 1.339(6) . ?
N37 C38 1.333(5) . ?
N37 C42 1.329(5) . ?
O100 C99 1.224(6) . ?
O48 C46 1.250(5) . ?
N133 C134 1.353(6) . ?
N133 C138 1.323(5) . ?
N25 C26 1.323(6) . ?
N25 C30 1.337(6) . ?
N61 C62 1.302(6) . ?
N61 C66 1.331(5) . ?
O155 C154 1.268(7) . ?
N13 C14 1.337(5) . ?
N13 C18 1.308(6) . ?
O36 C34 1.243(6) . ?
O172 C173 1.084(9) . ?
N145 C146 1.330(6) . ?
N145 C150 1.335(6) . ?
O60 C58 1.211(6) . ?
O72 C70 1.239(6) . ?
C50 C55 1.518(6) . ?
C50 C51 1.378(6) . ?
O120 C119 1.208(6) . ?
N180 H18G 0.8900 . ?
N180 H18H 0.8900 . ?
N180 C182 1.488(6) . ?
N180 C181 1.503(7) . ?
C10 C6 1.508(6) . ?
O24 C22 1.219(6) . ?
C2 C3 1.380(5) . ?
C2 C7 1.514(6) . ?
C84 C85 1.392(6) . ?
C84 C83 1.396(6) . ?
C84 C90 1.501(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(6) . ?
C4 C5 1.407(6) . ?
C62 C67 1.521(6) . ?
C62 C63 1.380(6) . ?
C3 H3 0.9300 . ?
C6 C5 1.372(6) . ?
C26 C31 1.516(6) . ?
C26 C27 1.385(6) . ?
C14 C19 1.517(6) . ?
C14 C15 1.389(6) . ?
C73 C78 1.394(6) . ?
C73 C87 1.509(6) . ?
C73 C74 1.372(6) . ?
C104 C110 1.511(6) . ?
C104 C103 1.387(6) . ?
C104 C105 1.376(6) . ?
C38 C39 1.384(6) . ?
C38 C43 1.493(6) . ?
C79 C76 1.493(6) . ?
C79 C81 1.493(6) . ?
C78 H78 0.9300 . ?
C78 C77 1.372(6) . ?
C42 C46 1.511(6) . ?
C42 C41 1.390(6) . ?
C76 C77 1.396(6) . ?
C76 C75 1.393(6) . ?
C139 C134 1.530(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(7) . ?
C93 C94 1.374(6) . ?
C93 C107 1.494(6) . ?
C93 C98 1.379(6) . ?
C81 C86 1.403(6) . ?
C81 C82 1.377(6) . ?
C5 H5 0.9300 . ?
C142 C138 1.525(6) . ?
C151 C146 1.515(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.401(6) . ?
N159 C158 1.312(6) . ?
N159 C161 1.444(7) . ?
N159 C160 1.447(8) . ?
C66 C70 1.515(7) . ?
C66 C65 1.389(7) . ?
C134 C135 1.372(6) . ?
C83 H83 0.9300 . ?
C83 C82 1.390(6) . ?
C103 H103 0.9300 . ?
C103 C102 1.382(6) . ?
C130 C124 1.489(6) . ?
C96 C95 1.398(6) . ?
C96 C99 1.504(6) . ?
C96 C97 1.390(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(6) . ?
C77 H77 0.9300 . ?
C138 C137 1.373(6) . ?
C18 C17 1.389(7) . ?
C18 C22 1.512(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.380(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(7) . ?
C30 C34 1.520(7) . ?
C30 C29 1.374(6) . ?
C146 C147 1.394(6) . ?
C86 H86 0.9300 . ?
C101 C102 1.395(6) . ?
C101 C106 1.376(6) . ?
C101 C99 1.490(6) . ?
C94 H94 0.9300 . ?
C94 C95 1.379(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.386(7) . ?
C98 H98 0.9300 . ?
C98 C97 1.378(6) . ?
C102 H102 0.9300 . ?
C95 H95 0.9300 . ?
C75 H75 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.384(6) . ?
C106 H106 0.9300 . ?
C106 C105 1.382(6) . ?
C58 C54 1.520(7) . ?
C82 H82 0.9300 . ?
C127 C113 1.522(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.389(7) . ?
C54 C53 1.405(6) . ?
C116 C115 1.392(7) . ?
C116 C119 1.492(7) . ?
C116 C117 1.397(7) . ?
C124 C125 1.391(7) . ?
C124 C123 1.378(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(7) . ?
C125 H125 0.9300 . ?
C125 C126 1.406(7) . ?
C53 H53 0.9300 . ?
C53 C52 1.390(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(7) . ?
C29 H29 0.9300 . ?
C147 H147 0.9300 . ?
C147 C148 1.388(8) . ?
C105 H105 0.9300 . ?
C65 H65 0.9300 . ?
C114 H114 0.9300 . ?
C114 C113 1.376(7) . ?
C114 C115 1.396(7) . ?
C158 H158 0.9300 . ?
N049 H04A 0.8900 . ?
N049 H04B 0.8900 . ?
N049 C056 1.438(8) . ?
N049 C05E 1.462(8) . ?
C113 C118 1.382(7) . ?
C16 H16 0.9300 . ?
C148 H148 0.9300 . ?
C148 C149 1.371(8) . ?
C122 H122 0.9300 . ?
C122 C123 1.386(7) . ?
C122 C121 1.390(7) . ?
C40 H40 0.9300 . ?
C52 H52 0.9300 . ?
N177 H17M 0.8900 . ?
N177 H17N 0.8900 . ?
N177 C179 1.442(9) . ?
N177 C178 1.562(9) . ?
C115 H115 0.9300 . ?
C135 H135 0.9300 . ?
C135 C136 1.393(7) . ?
C97 H97 0.9300 . ?
C123 H123 0.9300 . ?
C150 C154 1.504(8) . ?
C150 C149 1.404(7) . ?
C168 H168 0.9300 . ?
C168 N169 1.296(6) . ?
C118 H118 0.9300 . ?
C118 C117 1.382(7) . ?
C182 H18I 0.9600 . ?
C182 H18J 0.9600 . ?
C182 H18K 0.9600 . ?
N169 C171 1.454(7) . ?
N169 C170 1.469(9) . ?
C136 H136 0.9300 . ?
C136 C137 1.393(7) . ?
C119 C121 1.514(7) . ?
C121 C126 1.385(8) . ?
C137 H137 0.9300 . ?
C126 H126 0.9300 . ?
C181 H18L 0.9600 . ?
C181 H18M 0.9600 . ?
C181 H18N 0.9600 . ?
C117 H117 0.9300 . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
C154 O156 1.233(7) . ?
C149 H149 0.9300 . ?
C171 H17A 0.9600 . ?
C171 H17B 0.9600 . ?
C171 H17C 0.9600 . ?
N174 C175 1.421(5) . ?
N174 C176 1.421(5) . ?
N174 C173 1.391(10) . ?
C056 H05A 0.9600 . ?
C056 H05B 0.9600 . ?
C056 H05C 0.9600 . ?
N185 C186 1.556(15) . ?
N185 C184 1.281(18) . ?
N185 C187 1.425(13) . ?
C179 H17O 0.9600 . ?
C179 H17P 0.9600 . ?
C179 H17Q 0.9600 . ?
C178 H17R 0.9600 . ?
C178 H17S 0.9600 . ?
C178 H17T 0.9600 . ?
C163 H163 0.9300 . ?
C163 N164 1.385(10) . ?
C170 H17D 0.9600 . ?
C170 H17E 0.9600 . ?
C170 H17F 0.9600 . ?
C160 H16D 0.9600 . ?
C160 H16E 0.9600 . ?
C160 H16F 0.9600 . ?
C05E H05D 0.9600 . ?
C05E H05E 0.9600 . ?
C05E H05F 0.9600 . ?
N164 C166 1.422(5) . ?
N164 C165 1.422(5) . ?
C175 H17G 0.9600 . ?
C175 H17H 0.9600 . ?
C175 H17I 0.9600 . ?
O183 C184 1.234(14) . ?
C166 H16G 0.9600 . ?
C166 H16H 0.9600 . ?
C166 H16I 0.9600 . ?
C186 H18A 0.9600 . ?
C186 H18B 0.9600 . ?
C186 H18C 0.9600 . ?
C184 H184 0.9300 . ?
C187 H18D 0.9600 . ?
C187 H18E 0.9600 . ?
C187 H18F 0.9600 . ?
C176 H17J 0.9600 . ?
C176 H17K 0.9600 . ?
C176 H17L 0.9600 . ?
C173 H173 0.9300 . ?
C165 H16J 0.9600 . ?
C165 H16K 0.9600 . ?
C165 H16L 0.9600 . ?
O188 C189 1.222(6) . ?
N190 C189 1.302(7) . ?
N190 C192 1.410(7) . ?
N190 C191 1.516(9) . ?
C189 H189 0.9300 . ?
C192 H19A 0.9600 . ?
C192 H19B 0.9600 . ?
C192 H19C 0.9600 . ?
C191 H19D 0.9600 . ?
C191 H19E 0.9600 . ?
C191 H19F 0.9600 . ?

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
O89 Ni2 O8 109.04(11) . . ?
O89 Ni2 O21 92.19(12) . . ?
O89 Ni2 O11 96.18(12) . . ?
O89 Ni2 O141 84.01(12) . . ?
O21 Ni2 O8 88.19(11) . . ?
O11 Ni2 O8 154.78(11) . . ?
O11 Ni2 O21 90.61(11) . . ?
O141 Ni2 O8 87.77(12) . . ?
O141 Ni2 O21 173.24(12) . . ?
O141 Ni2 O11 95.35(12) . . ?
N1 Ni2 O8 75.90(12) . . ?
N1 Ni2 O89 174.99(14) . . ?
N1 Ni2 O21 88.79(12) . . ?
N1 Ni2 O11 78.89(13) . . ?
N1 Ni2 O141 95.48(13) . . ?
O56 Ni5 O68 89.89(12) . . ?
O56 Ni5 O44 89.48(11) . . ?
O91 Ni5 O68 95.01(12) . . ?
O91 Ni5 O56 87.30(12) . . ?
O91 Ni5 O44 175.10(12) . . ?
O111 Ni5 O68 173.46(12) . . ?
O111 Ni5 O56 96.60(12) . . ?
O111 Ni5 O91 84.56(12) . . ?
O111 Ni5 O131 88.17(13) . . ?
O111 Ni5 O44 92.15(12) . . ?
O131 Ni5 O68 85.28(12) . . ?
O131 Ni5 O56 171.85(12) . . ?
O131 Ni5 O91 86.58(12) . . ?
O131 Ni5 O44 96.96(12) . . ?
O44 Ni5 O68 88.67(11) . . ?
O20 Ni1 O32 88.82(11) . . ?
O8 Ni1 O20 90.50(11) . . ?
O8 Ni1 O32 89.13(12) . . ?
O108 Ni1 O20 87.90(12) . . ?
O108 Ni1 O8 175.03(12) . . ?
O108 Ni1 O32 95.54(12) . . ?
O88 Ni1 O20 96.24(12) . . ?
O88 Ni1 O8 90.23(12) . . ?
O88 Ni1 O32 174.91(12) . . ?
O88 Ni1 O108 85.27(12) . . ?
O88 Ni1 O128 84.77(13) . . ?
O128 Ni1 O20 172.85(12) . . ?
O128 Ni1 O8 96.58(12) . . ?
O128 Ni1 O32 90.29(12) . . ?
O128 Ni1 O108 85.13(12) . . ?
O57 Ni6 O44 86.17(11) . . ?
O47 Ni6 O57 93.11(12) . . ?
O47 Ni6 O44 155.25(11) . . ?
O112 Ni6 O57 91.70(12) . . ?
O112 Ni6 O47 93.88(13) . . ?
O112 Ni6 O44 110.87(12) . . ?
O112 Ni6 O144 85.32(12) . 3_666 ?
O144 Ni6 O57 169.66(12) 3_666 . ?
O144 Ni6 O47 96.97(13) 3_666 . ?
O144 Ni6 O44 85.65(12) 3_666 . ?
N37 Ni6 O57 86.01(13) . . ?
N37 Ni6 O47 79.47(13) . . ?
N37 Ni6 O112 172.82(14) . . ?
N37 Ni6 O44 75.80(12) . . ?
N37 Ni6 O144 98.08(13) . 3_666 ?
O69 Ni7 O56 86.32(11) . . ?
O69 Ni7 O59 94.10(12) . . ?
O69 Ni7 O167 176.68(13) . . ?
O92 Ni7 O56 111.55(11) . . ?
O92 Ni7 O69 91.10(12) . . ?
O92 Ni7 O59 93.31(12) . . ?
O92 Ni7 O167 90.86(13) . . ?
O59 Ni7 O56 155.14(11) . . ?
O167 Ni7 O56 90.47(12) . . ?
O167 Ni7 O59 88.47(13) . . ?
N49 Ni7 O56 75.23(13) . . ?
N49 Ni7 O69 90.06(13) . . ?
N49 Ni7 O92 173.19(14) . . ?
N49 Ni7 O59 79.91(14) . . ?
N49 Ni7 O167 88.31(14) . . ?
O9 Ni4 O32 86.13(11) . . ?
O9 Ni4 O35 94.42(12) . . ?
O9 Ni4 O162 173.41(14) . . ?
O129 Ni4 O32 111.62(12) . . ?
O129 Ni4 O9 93.68(13) . . ?
O129 Ni4 O35 94.06(13) . . ?
O129 Ni4 O162 88.16(14) . . ?
O35 Ni4 O32 154.25(12) . . ?
O162 Ni4 O32 87.30(13) . . ?
O162 Ni4 O35 91.77(14) . . ?
N25 Ni4 O32 75.60(13) . . ?
N25 Ni4 O9 90.22(13) . . ?
N25 Ni4 O129 172.00(14) . . ?
N25 Ni4 O35 78.65(14) . . ?
N25 Ni4 O162 88.76(14) . . ?
O33 Ni3 O20 86.84(11) . . ?
O33 Ni3 O23 94.36(13) . . ?
O33 Ni3 O157 176.84(13) . . ?
O109 Ni3 O20 112.33(11) . . ?
O109 Ni3 O33 90.76(13) . . ?
O109 Ni3 O23 92.45(13) . . ?
O109 Ni3 O157 91.68(13) . . ?
O23 Ni3 O20 155.19(11) . . ?
O157 Ni3 O20 90.37(12) . . ?
O157 Ni3 O23 87.55(13) . . ?
N13 Ni3 O20 75.84(12) . . ?
N13 Ni3 O33 89.15(14) . . ?
N13 Ni3 O109 171.81(14) . . ?
N13 Ni3 O23 79.40(14) . . ?
N13 Ni3 O157 88.72(14) . . ?
O45 Ni8 O68 86.32(12) . . ?
O132 Ni8 O68 112.15(12) . . ?
O132 Ni8 O45 90.30(14) . . ?
O132 Ni8 O71 93.07(14) . . ?
O71 Ni8 O68 154.60(13) . . ?
O71 Ni8 O45 90.82(13) . . ?
N61 Ni8 O68 74.93(13) . . ?
N61 Ni8 O45 85.86(14) . . ?
N61 Ni8 O132 171.74(14) . . ?
N61 Ni8 O71 79.69(15) . . ?
N61 Ni8 O172 95.15(17) . . ?
O172 Ni8 O68 95.21(17) . . ?
O172 Ni8 O45 178.34(18) . . ?
O172 Ni8 O132 88.53(17) . . ?
O172 Ni8 O71 88.07(18) . . ?
O140 Ni9 O152 92.29(13) . . ?
O140 Ni9 O155 92.27(14) . . ?
O143 Ni9 O140 156.84(12) . . ?
O143 Ni9 O152 91.96(13) . . ?
O143 Ni9 O155 92.51(14) . . ?
N133 Ni9 O140 78.66(13) . . ?
N133 Ni9 O152 96.72(14) . . ?
N133 Ni9 O143 78.23(13) . . ?
N133 Ni9 O155 105.92(15) . . ?
O155 Ni9 O152 157.36(13) . . ?
N145 Ni9 O140 100.71(14) . . ?
N145 Ni9 O152 78.44(14) . . ?
N145 Ni9 O143 102.45(14) . . ?
N145 Ni9 N133 175.11(16) . . ?
N145 Ni9 O155 78.92(15) . . ?
Ni1 O20 Ni3 105.89(12) . . ?
C19 O20 Ni1 134.4(3) . . ?
C19 O20 Ni3 115.0(3) . . ?
Ni5 O68 Ni8 105.73(12) . . ?
C67 O68 Ni5 132.9(3) . . ?
C67 O68 Ni8 114.5(3) . . ?
Ni1 O8 Ni2 108.40(12) . . ?
C7 O8 Ni2 114.4(2) . . ?
C7 O8 Ni1 133.2(3) . . ?
Ni5 O56 Ni7 106.31(12) . . ?
C55 O56 Ni5 135.6(3) . . ?
C55 O56 Ni7 114.9(3) . . ?
C87 O89 Ni2 118.4(3) . . ?
Ni1 O32 Ni4 107.30(13) . . ?
C31 O32 Ni1 134.1(3) . . ?
C31 O32 Ni4 114.5(3) . . ?
C55 O57 Ni6 129.3(3) . . ?
C19 O21 Ni2 127.2(3) . . ?
C90 O91 Ni5 130.7(3) . . ?
C107 O108 Ni1 131.7(3) . . ?
C67 O69 Ni7 125.8(3) . . ?
C87 O88 Ni1 140.0(3) . . ?
C10 O11 Ni2 115.1(3) . . ?
C90 O92 Ni7 115.6(3) . . ?
C110 O111 Ni5 141.2(3) . . ?
C46 O47 Ni6 114.4(3) . . ?
C31 O33 Ni3 126.1(3) . . ?
C43 O45 Ni8 126.1(3) . . ?
C110 O112 Ni6 119.2(3) . . ?
C130 O131 Ni5 134.2(3) . . ?
C127 O128 Ni1 143.1(3) . . ?
C139 O141 Ni2 127.3(3) . . ?
C7 O9 Ni4 129.7(3) . . ?
Ni5 O44 Ni6 107.86(12) . . ?
C43 O44 Ni5 133.7(3) . . ?
C43 O44 Ni6 114.0(3) . . ?
C58 O59 Ni7 115.5(3) . . ?
C107 O109 Ni3 116.3(3) . . ?
C142 O144 Ni6 124.8(3) . 3_666 ?
C22 O23 Ni3 113.9(3) . . ?
C168 O167 Ni7 125.2(3) . . ?
C139 O140 Ni9 115.0(3) . . ?
C127 O129 Ni4 117.6(3) . . ?
C151 O152 Ni9 115.0(3) . . ?
C142 O143 Ni9 114.5(3) . . ?
C34 O35 Ni4 115.0(3) . . ?
C163 O162 Ni4 127.4(5) . . ?
C158 O157 Ni3 126.7(3) . . ?
C2 N1 Ni2 120.6(3) . . ?
C2 N1 C6 122.1(3) . . ?
C6 N1 Ni2 117.2(3) . . ?
C130 O132 Ni8 112.8(3) . . ?
C70 O71 Ni8 115.3(3) . . ?
C50 N49 Ni7 122.1(3) . . ?
C50 N49 C54 122.1(4) . . ?
C54 N49 Ni7 115.8(3) . . ?
C38 N37 Ni6 120.8(3) . . ?
C42 N37 Ni6 117.1(3) . . ?
C42 N37 C38 122.0(4) . . ?
C134 N133 Ni9 118.9(3) . . ?
C138 N133 Ni9 119.7(3) . . ?
C138 N133 C134 121.4(4) . . ?
C26 N25 Ni4 121.3(3) . . ?
C26 N25 C30 121.5(4) . . ?
C30 N25 Ni4 117.2(3) . . ?
C62 N61 Ni8 121.9(3) . . ?
C62 N61 C66 121.9(4) . . ?
C66 N61 Ni8 115.5(3) . . ?
C154 O155 Ni9 114.0(3) . . ?
C14 N13 Ni3 120.5(3) . . ?
C18 N13 Ni3 116.9(3) . . ?
C18 N13 C14 122.6(4) . . ?
C173 O172 Ni8 135.8(7) . . ?
C146 N145 Ni9 118.6(3) . . ?
C146 N145 C150 123.3(4) . . ?
C150 N145 Ni9 118.0(3) . . ?
N49 C50 C55 113.2(4) . . ?
N49 C50 C51 120.6(4) . . ?
C51 C50 C55 126.1(4) . . ?
H18G N180 H18H 107.9 . . ?
C182 N180 H18G 109.1 . . ?
C182 N180 H18H 109.1 . . ?
C182 N180 C181 112.3(4) . . ?
C181 N180 H18G 109.1 . . ?
C181 N180 H18H 109.1 . . ?
O11 C10 C6 115.1(3) . . ?
O12 C10 O11 126.7(4) . . ?
O12 C10 C6 118.2(4) . . ?
O56 C55 C50 114.5(4) . . ?
O57 C55 O56 126.3(4) . . ?
O57 C55 C50 119.2(4) . . ?
N1 C2 C3 120.5(4) . . ?
N1 C2 C7 113.5(3) . . ?
C3 C2 C7 126.0(4) . . ?
C85 C84 C83 119.5(4) . . ?
C85 C84 C90 121.7(4) . . ?
C83 C84 C90 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
N61 C62 C67 114.4(4) . . ?
N61 C62 C63 122.1(4) . . ?
C63 C62 C67 123.5(4) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
O8 C7 C2 115.3(3) . . ?
O9 C7 O8 127.5(4) . . ?
O9 C7 C2 117.2(3) . . ?
N1 C6 C10 113.7(3) . . ?
N1 C6 C5 120.4(4) . . ?
C5 C6 C10 125.9(4) . . ?
N25 C26 C31 113.5(4) . . ?
N25 C26 C27 121.4(4) . . ?
C27 C26 C31 125.1(4) . . ?
N13 C14 C19 114.6(4) . . ?
N13 C14 C15 119.8(4) . . ?
C15 C14 C19 125.6(4) . . ?
C78 C73 C87 121.4(4) . . ?
C74 C73 C78 119.7(4) . . ?
C74 C73 C87 119.0(4) . . ?
C103 C104 C110 120.2(4) . . ?
C105 C104 C110 120.1(4) . . ?
C105 C104 C103 119.7(4) . . ?
N37 C38 C39 120.1(4) . . ?
N37 C38 C43 113.4(4) . . ?
C39 C38 C43 126.4(4) . . ?
O80 C79 C76 120.0(4) . . ?
O80 C79 C81 119.0(4) . . ?
C81 C79 C76 120.9(4) . . ?
C73 C78 H78 120.1 . . ?
C77 C78 C73 119.7(4) . . ?
C77 C78 H78 120.1 . . ?
N37 C42 C46 113.6(4) . . ?
N37 C42 C41 120.9(4) . . ?
C41 C42 C46 125.4(4) . . ?
O20 C19 C14 114.0(4) . . ?
O21 C19 O20 128.0(4) . . ?
O21 C19 C14 118.0(4) . . ?
C77 C76 C79 118.3(4) . . ?
C75 C76 C79 122.7(4) . . ?
C75 C76 C77 118.8(4) . . ?
O89 C87 C73 117.2(4) . . ?
O88 C87 O89 126.4(4) . . ?
O88 C87 C73 116.4(4) . . ?
O111 C110 C104 115.1(4) . . ?
O112 C110 O111 126.9(4) . . ?
O112 C110 C104 118.0(4) . . ?
O141 C139 O140 127.0(4) . . ?
O141 C139 C134 117.4(4) . . ?
O140 C139 C134 115.6(4) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(4) . . ?
C40 C39 H39 120.6 . . ?
C94 C93 C107 121.2(4) . . ?
C94 C93 C98 119.3(4) . . ?
C98 C93 C107 119.5(4) . . ?
O68 C67 C62 114.0(4) . . ?
O69 C67 O68 127.2(4) . . ?
O69 C67 C62 118.8(4) . . ?
C86 C81 C79 118.2(4) . . ?
C82 C81 C79 121.9(4) . . ?
C82 C81 C86 119.9(4) . . ?
O32 C31 C26 115.1(4) . . ?
O33 C31 O32 127.3(4) . . ?
O33 C31 C26 117.5(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
O144 C142 O143 125.8(4) . . ?
O144 C142 C138 118.0(4) . . ?
O143 C142 C138 116.2(4) . . ?
O152 C151 C146 113.7(4) . . ?
O153 C151 O152 126.4(4) . . ?
O153 C151 C146 119.8(4) . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.3(4) . . ?
C86 C85 H85 119.9 . . ?
C158 N159 C161 121.6(5) . . ?
C158 N159 C160 122.9(5) . . ?
C161 N159 C160 115.5(5) . . ?
N61 C66 C70 113.9(4) . . ?
N61 C66 C65 120.5(5) . . ?
C65 C66 C70 125.6(4) . . ?
N133 C134 C139 111.6(4) . . ?
N133 C134 C135 120.8(4) . . ?
C135 C134 C139 127.5(4) . . ?
O45 C43 O44 127.3(4) . . ?
O45 C43 C38 117.3(4) . . ?
O44 C43 C38 115.3(4) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 C84 120.2(4) . . ?
C82 C83 H83 119.9 . . ?
C104 C103 H103 120.2 . . ?
C102 C103 C104 119.6(4) . . ?
C102 C103 H103 120.2 . . ?
O131 C130 O132 124.8(4) . . ?
O131 C130 C124 116.9(4) . . ?
O132 C130 C124 118.3(4) . . ?
C95 C96 C99 117.1(4) . . ?
C97 C96 C95 119.5(4) . . ?
C97 C96 C99 123.4(4) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.2(5) . . ?
C28 C27 H27 120.9 . . ?
C78 C77 C76 120.9(4) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
N133 C138 C142 110.8(4) . . ?
N133 C138 C137 120.9(4) . . ?
C137 C138 C142 128.3(4) . . ?
N13 C18 C17 120.5(4) . . ?
N13 C18 C22 114.5(4) . . ?
C17 C18 C22 125.0(4) . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 121.0(4) . . ?
C75 C74 H74 119.5 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
O47 C46 C42 115.0(4) . . ?
O48 C46 O47 126.1(4) . . ?
O48 C46 C42 118.9(4) . . ?
N25 C30 C34 113.1(4) . . ?
N25 C30 C29 120.4(5) . . ?
C29 C30 C34 126.4(4) . . ?
N145 C146 C151 114.1(4) . . ?
N145 C146 C147 120.0(4) . . ?
C147 C146 C151 125.9(4) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 C81 119.5(4) . . ?
C85 C86 H86 120.2 . . ?
C102 C101 C99 117.5(4) . . ?
C106 C101 C102 118.9(4) . . ?
C106 C101 C99 123.2(4) . . ?
C93 C94 H94 119.6 . . ?
C93 C94 C95 120.9(4) . . ?
C95 C94 H94 119.6 . . ?
O108 C107 C93 117.8(4) . . ?
O109 C107 O108 123.9(4) . . ?
O109 C107 C93 118.3(4) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15 120.9 . . ?
C42 C41 H41 121.1 . . ?
C40 C41 C42 117.8(4) . . ?
C40 C41 H41 121.1 . . ?
O35 C34 C30 115.5(4) . . ?
O36 C34 O35 126.1(5) . . ?
O36 C34 C30 118.5(5) . . ?
C93 C98 H98 119.5 . . ?
C97 C98 C93 121.1(4) . . ?
C97 C98 H98 119.5 . . ?
C103 C102 C101 120.6(4) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
O91 C90 O92 124.0(4) . . ?
O91 C90 C84 117.0(4) . . ?
O92 C90 C84 118.9(4) . . ?
C96 C95 H95 120.2 . . ?
C94 C95 C96 119.6(4) . . ?
C94 C95 H95 120.2 . . ?
C76 C75 H75 120.1 . . ?
C74 C75 C76 119.8(4) . . ?
C74 C75 H75 120.1 . . ?
C62 C63 H63 121.3 . . ?
C62 C63 C64 117.4(5) . . ?
C64 C63 H63 121.3 . . ?
C101 C106 H106 119.8 . . ?
C101 C106 C105 120.5(4) . . ?
C105 C106 H106 119.8 . . ?
O59 C58 C54 114.0(4) . . ?
O60 C58 O59 127.2(5) . . ?
O60 C58 C54 118.8(5) . . ?
C81 C82 C83 120.6(4) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
O128 C127 O129 126.4(4) . . ?
O128 C127 C113 115.0(4) . . ?
O129 C127 C113 118.5(4) . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(4) . . ?
C65 C64 H64 119.7 . . ?
O100 C99 C96 119.7(4) . . ?
O100 C99 C101 121.1(4) . . ?
C101 C99 C96 119.2(4) . . ?
N49 C54 C58 114.8(4) . . ?
N49 C54 C53 119.7(4) . . ?
C53 C54 C58 125.4(4) . . ?
C115 C116 C119 122.2(5) . . ?
C115 C116 C117 118.9(5) . . ?
C117 C116 C119 118.6(5) . . ?
C125 C124 C130 121.5(4) . . ?
C123 C124 C130 118.5(4) . . ?
C123 C124 C125 119.9(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.5(5) . . ?
C16 C17 H17 120.8 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.5(5) . . ?
C126 C125 H125 120.3 . . ?
C54 C53 H53 120.7 . . ?
C52 C53 C54 118.6(4) . . ?
C52 C53 H53 120.7 . . ?
O71 C70 C66 115.2(4) . . ?
O72 C70 O71 125.8(5) . . ?
O72 C70 C66 119.0(5) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(5) . . ?
C52 C51 H51 120.2 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 H29 120.7 . . ?
C146 C147 H147 120.8 . . ?
C148 C147 C146 118.5(5) . . ?
C148 C147 H147 120.8 . . ?
C104 C105 C106 120.6(4) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C66 C65 C64 117.7(4) . . ?
C66 C65 H65 121.2 . . ?
C64 C65 H65 121.2 . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.3(5) . . ?
C115 C114 H114 119.9 . . ?
O157 C158 N159 124.3(5) . . ?
O157 C158 H158 117.9 . . ?
N159 C158 H158 117.9 . . ?
H04A N049 H04B 107.4 . . ?
C056 N049 H04A 108.3 . . ?
C056 N049 H04B 108.3 . . ?
C056 N049 C05E 115.9(6) . . ?
C05E N049 H04A 108.3 . . ?
C05E N049 H04B 108.3 . . ?
C114 C113 C127 118.6(4) . . ?
C114 C113 C118 120.5(4) . . ?
C118 C113 C127 120.9(4) . . ?
O23 C22 C18 114.8(4) . . ?
O24 C22 O23 124.8(5) . . ?
O24 C22 C18 120.4(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C147 C148 H148 120.1 . . ?
C149 C148 C147 119.8(5) . . ?
C149 C148 H148 120.1 . . ?
C123 C122 H122 119.9 . . ?
C123 C122 C121 120.3(5) . . ?
C121 C122 H122 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C53 C52 H52 120.4 . . ?
C51 C52 C53 119.3(4) . . ?
C51 C52 H52 120.4 . . ?
H17M N177 H17N 108.0 . . ?
C179 N177 H17M 109.4 . . ?
C179 N177 H17N 109.4 . . ?
C179 N177 C178 111.3(6) . . ?
C178 N177 H17M 109.4 . . ?
C178 N177 H17N 109.4 . . ?
C116 C115 C114 119.8(5) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C134 C135 H135 120.9 . . ?
C134 C135 C136 118.2(5) . . ?
C136 C135 H135 120.9 . . ?
C96 C97 H97 120.2 . . ?
C98 C97 C96 119.5(5) . . ?
C98 C97 H97 120.2 . . ?
C124 C123 C122 120.5(5) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
N145 C150 C154 113.3(4) . . ?
N145 C150 C149 118.3(5) . . ?
C149 C150 C154 128.4(5) . . ?
O167 C168 H168 117.9 . . ?
O167 C168 N169 124.2(5) . . ?
N169 C168 H168 117.9 . . ?
C113 C118 H118 120.3 . . ?
C117 C118 C113 119.4(5) . . ?
C117 C118 H118 120.3 . . ?
N180 C182 H18I 109.5 . . ?
N180 C182 H18J 109.5 . . ?
N180 C182 H18K 109.5 . . ?
H18I C182 H18J 109.5 . . ?
H18I C182 H18K 109.5 . . ?
H18J C182 H18K 109.5 . . ?
C168 N169 C171 124.4(5) . . ?
C168 N169 C170 121.6(5) . . ?
C171 N169 C170 114.0(5) . . ?
C135 C136 H136 120.1 . . ?
C137 C136 C135 119.7(5) . . ?
C137 C136 H136 120.1 . . ?
O120 C119 C116 121.7(5) . . ?
O120 C119 C121 118.8(5) . . ?
C116 C119 C121 119.5(5) . . ?
C122 C121 C119 123.2(5) . . ?
C126 C121 C122 119.6(5) . . ?
C126 C121 C119 117.1(5) . . ?
C138 C137 C136 118.8(4) . . ?
C138 C137 H137 120.6 . . ?
C136 C137 H137 120.6 . . ?
C125 C126 H126 119.9 . . ?
C121 C126 C125 120.1(5) . . ?
C121 C126 H126 119.9 . . ?
N180 C181 H18L 109.5 . . ?
N180 C181 H18M 109.5 . . ?
N180 C181 H18N 109.5 . . ?
H18L C181 H18M 109.5 . . ?
H18L C181 H18N 109.5 . . ?
H18M C181 H18N 109.5 . . ?
C116 C117 H117 119.5 . . ?
C118 C117 C116 121.0(5) . . ?
C118 C117 H117 119.5 . . ?
N159 C161 H16A 109.5 . . ?
N159 C161 H16B 109.5 . . ?
N159 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
O155 C154 C150 115.7(5) . . ?
O156 C154 O155 126.9(6) . . ?
O156 C154 C150 117.4(6) . . ?
C148 C149 C150 120.0(5) . . ?
C148 C149 H149 120.0 . . ?
C150 C149 H149 120.0 . . ?
N169 C171 H17A 109.5 . . ?
N169 C171 H17B 109.5 . . ?
N169 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C175 N174 C176 120.6(7) . . ?
C173 N174 C175 114.0(7) . . ?
C173 N174 C176 125.3(7) . . ?
N049 C056 H05A 109.5 . . ?
N049 C056 H05B 109.5 . . ?
N049 C056 H05C 109.5 . . ?
H05A C056 H05B 109.5 . . ?
H05A C056 H05C 109.5 . . ?
H05B C056 H05C 109.5 . . ?
C184 N185 C186 123.5(11) . . ?
C184 N185 C187 120.5(13) . . ?
C187 N185 C186 115.9(12) . . ?
N177 C179 H17O 109.5 . . ?
N177 C179 H17P 109.5 . . ?
N177 C179 H17Q 109.5 . . ?
H17O C179 H17P 109.5 . . ?
H17O C179 H17Q 109.5 . . ?
H17P C179 H17Q 109.5 . . ?
N177 C178 H17R 109.5 . . ?
N177 C178 H17S 109.5 . . ?
N177 C178 H17T 109.5 . . ?
H17R C178 H17S 109.5 . . ?
H17R C178 H17T 109.5 . . ?
H17S C178 H17T 109.5 . . ?
O162 C163 H163 117.3 . . ?
O162 C163 N164 125.4(9) . . ?
N164 C163 H163 117.3 . . ?
N169 C170 H17D 109.5 . . ?
N169 C170 H17E 109.5 . . ?
N169 C170 H17F 109.5 . . ?
H17D C170 H17E 109.5 . . ?
H17D C170 H17F 109.5 . . ?
H17E C170 H17F 109.5 . . ?
N159 C160 H16D 109.5 . . ?
N159 C160 H16E 109.5 . . ?
N159 C160 H16F 109.5 . . ?
H16D C160 H16E 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
N049 C05E H05D 109.5 . . ?
N049 C05E H05E 109.5 . . ?
N049 C05E H05F 109.5 . . ?
H05D C05E H05E 109.5 . . ?
H05D C05E H05F 109.5 . . ?
H05E C05E H05F 109.5 . . ?
C163 N164 C166 116.1(7) . . ?
C163 N164 C165 117.6(8) . . ?
C166 N164 C165 125.8(8) . . ?
N174 C175 H17G 109.5 . . ?
N174 C175 H17H 109.5 . . ?
N174 C175 H17I 109.5 . . ?
H17G C175 H17H 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
N164 C166 H16G 109.5 . . ?
N164 C166 H16H 109.5 . . ?
N164 C166 H16I 109.5 . . ?
H16G C166 H16H 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
N185 C186 H18A 109.5 . . ?
N185 C186 H18B 109.5 . . ?
N185 C186 H18C 109.5 . . ?
H18A C186 H18B 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
N185 C184 H184 118.4 . . ?
O183 C184 N185 123.2(16) . . ?
O183 C184 H184 118.4 . . ?
N185 C187 H18D 109.5 . . ?
N185 C187 H18E 109.5 . . ?
N185 C187 H18F 109.5 . . ?
H18D C187 H18E 109.5 . . ?
H18D C187 H18F 109.5 . . ?
H18E C187 H18F 109.5 . . ?
N174 C176 H17J 109.5 . . ?
N174 C176 H17K 109.5 . . ?
N174 C176 H17L 109.5 . . ?
H17J C176 H17K 109.5 . . ?
H17J C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
O172 C173 N174 122.4(10) . . ?
O172 C173 H173 118.8 . . ?
N174 C173 H173 118.8 . . ?
N164 C165 H16J 109.5 . . ?
N164 C165 H16K 109.5 . . ?
N164 C165 H16L 109.5 . . ?
H16J C165 H16K 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C189 N190 C192 128.9(6) . . ?
C189 N190 C191 115.9(5) . . ?
C192 N190 C191 115.1(5) . . ?
O188 C189 N190 130.2(6) . . ?
O188 C189 H189 114.9 . . ?
N190 C189 H189 114.9 . . ?
N190 C192 H19A 109.5 . . ?
N190 C192 H19B 109.5 . . ?
N190 C192 H19C 109.5 . . ?
H19A C192 H19B 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?
N190 C191 H19D 109.5 . . ?
N190 C191 H19E 109.5 . . ?
N190 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.957 0.500 2262.0 642.7 ?
2 0.500 -0.317 0.000 2262.0 642.7 ?
3 0.238 0.249 0.251 17.7 8.6 ?
4 0.243 0.236 0.736 18.5 4.2 ?
5 0.257 0.736 0.764 18.5 4.2 ?
6 0.262 0.749 0.249 17.7 8.6 ?
7 0.738 0.251 0.751 17.7 8.6 ?
8 0.743 0.264 0.236 18.5 4.2 ?
9 0.762 0.751 0.749 17.7 8.7 ?
10 0.757 0.764 0.264 18.5 4.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
