# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2126692'
loop_
_audit_author_name
_audit_author_address
'jun zheng'
;Guizhou University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-01-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H108 Fe2 N40 O24, 4(Cl O4)'
_chemical_formula_sum            'C90 H108 Cl4 Fe2 N40 O40'
_chemical_formula_weight         2643.66
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   15.734(6)
_cell_length_b                   19.695(7)
_cell_length_c                   23.581(9)
_cell_angle_alpha                65.774(9)
_cell_angle_beta                 81.704(9)
_cell_angle_gamma                84.656(9)
_cell_volume                     6590(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9340.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102831
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.623
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12772
_reflns_number_total             23242
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1737
_refine_ls_number_reflns         23242
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.070
_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)+(0.1217P)²+11.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2465
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Fe1-H4WA \\sim Fe1-H4WB
 with sigma of 0.02
 Fe2-H2WA \\sim Fe2-H2WB
 with sigma of 0.02
 Fe2-H3WA \\sim Fe2-H3WB
 with sigma of 0.02
 Cl2B-O29B \\sim Cl2B-O32B \\sim Cl2B-O31B \\sim Cl2B-O30B
 with sigma of 0.02
 O29B-O32B \\sim O29B-O31B \\sim O32B-O31B \\sim O32B-O30B \\sim O31B-O30B
 with sigma of 0.04
 Cl1-O33 \\sim Cl1-O35 \\sim Cl1-O34 \\sim Cl1-O36
 with sigma of 0.02
 O33-O35 \\sim O33-O34 \\sim O33-O36 \\sim O35-O34 \\sim O34-O36
 with sigma of 0.04
 O29A-O30A \\sim O29A-O31A \\sim O29A-O32A \\sim O30A-O31A \\sim O30A-O32A
\\sim O31A-O32A
 with sigma of 0.02
 O29B-O31B \\sim O29B-O32B \\sim O30B-O31B \\sim O30B-O32B \\sim O31B-O32B
 with sigma of 0.02
 Cl2A-O29A \\sim Cl2A-O30A \\sim Cl2A-O31A \\sim Cl2A-O32A
 with sigma of 0.01
 Cl2B-O29B \\sim Cl2B-O30B \\sim Cl2B-O31B \\sim Cl2B-O32B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim O24 \\sim O21 \\sim O23 \\sim O22 \\sim O37 \\sim O39 \\sim O40 \\sim
O38: within 1.84A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.84A
Cl2B \\sim O29B \\sim O30B \\sim O31B \\sim O32B \\sim Cl2A \\sim O31A \\sim
O32A \\sim O29A \\sim O30A: within 1.84A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.84A
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(Cl2B) \\sim Ueq, Uanis(O29B)
\\sim Ueq, Uanis(O32B) \\sim Ueq, Uanis(O31B) \\sim Ueq, Uanis(O30B) \\sim Ueq,
Uanis(Cl1) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O34)
\\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(Cl4) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O39) \\sim Ueq,
Uanis(O40) \\sim Ueq, Uanis(O38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O35)
\\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl2A) \\sim Ueq, Uanis(O29A) \\sim Ueq, Uanis(O30A) \\sim Ueq,
Uanis(O31A) \\sim Ueq, Uanis(O32A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O27) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O26) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H60C)=Sof(H60D)=Sof(H63C)=Sof(H63D)=Sof(H70C)=Sof(H70D)=Sof(H73C)=
 Sof(H73D)=Sof(H89C)=Sof(H89D)=Sof(H92C)=Sof(H92D)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(Cl2B)=Sof(O29B)=
 Sof(O30B)=Sof(O31B)=Sof(O32B)=Sof(O37)=Sof(O39)=Sof(O40)=Sof(O38)=1-FVAR(1)
 Sof(H60A)=Sof(H60B)=Sof(H63A)=Sof(H63B)=Sof(H70A)=Sof(H70B)=Sof(H73A)=
 Sof(H73B)=Sof(H89A)=Sof(H89B)=Sof(H92A)=Sof(H92B)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(O24)=Sof(O21)=
 Sof(O23)=Sof(O22)=Sof(Cl2A)=Sof(O29A)=Sof(O30A)=Sof(O31A)=Sof(O32A)=FVAR(1)
 Sof(H13C)=Sof(H13D)=Sof(H16C)=Sof(H16D)=Sof(C14)=Sof(H14A)=Sof(H14B)=1-FVAR(2)
 Sof(H13A)=Sof(H13B)=Sof(H16A)=Sof(H16B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(2)
 Sof(H3BC)=Sof(H3BD)=Sof(H6BC)=Sof(H6BD)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(3)
 Sof(H3AA)=Sof(H3AB)=Sof(H6AA)=Sof(H6AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(3)
 Sof(H41C)=Sof(H41D)=Sof(H44C)=Sof(H44D)=Sof(C43)=Sof(H43A)=Sof(H43B)=1-FVAR(4)
 Sof(H41A)=Sof(H41B)=Sof(H44A)=Sof(H44B)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(4)
5.a Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C6(H6AA,H6AB), C6(H6BC,H6BD), C9(H9A,H9B),
 C10(H10A,H10B), C13(H13C,H13D), C13(H13A,H13B), C16(H16C,H16D), C16(H16A,H16B),
  C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C41(H41C,H41D), C41(H41A,H41B),
  C44(H44C,H44D), C44(H44A,H44B), C47(H47A,H47B), C48(H48A,H48B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C56(H56A,H56B), C57(H57A,H57B),
 C60(H60A,H60B), C60(H60C,H60D), C63(H63A,H63B), C63(H63C,H63D), C66(H66A,H66B),
  C67(H67A,H67B), C70(H70C,H70D), C70(H70A,H70B), C73(H73C,H73D), C73(H73A,
 H73B), C76(H76A,H76B), C77(H77A,H77B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C85(H85A,H85B), C86(H86A,H86B), C89(H89C,H89D), C89(H89A,H89B),
  C92(H92C,H92D), C92(H92A,H92B), C95(H95A,H95B), C96(H96A,H96B), C5(H5A,H5B),
 C15(H15A,H15B), C42(H42A,H42B), C61(H61A,H61B), C71(H71A,H71B), C90(H90A,H90B),
  C4(H4A,H4B), C14(H14A,H14B), C43(H43A,H43B), C62(H62A,H62B), C72(H72A,H72B),
 C91(H91A,H91B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.0340(3) Uani 1 2 d DS . P . .
Fe2 Fe 0.30447(5) 0.76163(4) 0.73954(4) 0.0288(2) Uani 1 1 d D . . . .
Fe3 Fe 0.000000 1.000000 1.000000 0.0312(3) Uani 1 2 d S . P . .
O1 O 0.4788(3) 0.4870(2) 0.59525(18) 0.0404(10) Uani 1 1 d . . . . .
O1W O 0.0336(3) 0.8862(2) 1.03176(19) 0.0425(11) Uani 1 1 d . . . . .
H1WA H 0.024203 0.869411 1.004824 0.064 Uiso 1 1 d R U . . .
H1WB H 0.088267 0.879442 1.033060 0.064 Uiso 1 1 d R U . . .
O2 O 0.3890(3) 0.5698(2) 0.47853(19) 0.0427(11) Uani 1 1 d . . . . .
O2W O 0.3180(3) 0.8587(2) 0.7512(2) 0.0563(13) Uani 1 1 d G . . . .
H2WA H 0.296281 0.901002 0.729210 0.085 Uiso 1 1 d DG U . . .
H2WB H 0.362443 0.868673 0.762559 0.085 Uiso 1 1 d DG U . . .
O3 O 0.5039(3) 0.7107(2) 0.39061(19) 0.0407(10) Uani 1 1 d . . . . .
O3W O 0.3037(3) 0.8154(3) 0.6429(2) 0.0666(15) Uani 1 1 d G . . . .
H3WA H 0.335718 0.850085 0.617345 0.100 Uiso 1 1 d DG U . . .
H3WB H 0.269202 0.809965 0.620648 0.100 Uiso 1 1 d DG U . . .
O4 O 0.6694(3) 0.7139(2) 0.45562(18) 0.0401(10) Uani 1 1 d . . . . .
O4W O 0.4298(4) 0.4085(2) 0.5191(2) 0.0589(13) Uani 1 1 d G . . . .
H4WA H 0.448986 0.365014 0.540691 0.088 Uiso 1 1 d DG U . . .
H4WB H 0.407593 0.403723 0.490202 0.088 Uiso 1 1 d DG U . . .
O5 O 0.6489(3) 0.5749(2) 0.5831(2) 0.0459(11) Uani 1 1 d . . . . .
O6 O 0.4393(2) 0.7471(2) 0.71946(17) 0.0329(9) Uani 1 1 d . . . . .
O7 O 0.2763(2) 0.6636(2) 0.73046(18) 0.0362(10) Uani 1 1 d . . . . .
O8 O 0.1860(3) 0.7588(2) 0.6004(2) 0.0447(11) Uani 1 1 d . . . . .
O9 O 0.2894(3) 0.8996(2) 0.51243(18) 0.0385(10) Uani 1 1 d . . . . .
O10 O 0.4483(2) 0.8914(2) 0.58474(17) 0.0348(10) Uani 1 1 d . . . . .
O11 O 0.3138(2) 0.7054(2) 0.83750(17) 0.0338(9) Uani 1 1 d . . . . .
O12 O 0.1713(2) 0.7872(2) 0.75306(17) 0.0339(9) Uani 1 1 d . . . . .
O13 O 0.2039(3) 0.9671(2) 0.69797(18) 0.0386(10) Uani 1 1 d . . . . .
O14 O 0.3653(2) 0.9975(2) 0.74301(17) 0.0345(9) Uani 1 1 d . . . . .
O15 O 0.4332(3) 0.8335(2) 0.83299(18) 0.0402(10) Uani 1 1 d . . . . .
O16 O -0.0256(2) 0.9965(2) 0.91603(17) 0.0342(9) Uani 1 1 d . . . . .
O17 O 0.1322(2) 1.0183(2) 0.96501(18) 0.0379(10) Uani 1 1 d . . . . .
O18 O 0.2034(3) 0.8520(2) 1.05662(19) 0.0456(11) Uani 1 1 d . . . . .
O19 O 0.0907(3) 0.7283(2) 1.06223(19) 0.0448(11) Uani 1 1 d . . . . .
O20 O -0.0460(3) 0.8156(2) 0.97538(19) 0.0424(10) Uani 1 1 d . . . . .
N1 N 0.4574(3) 0.4972(2) 0.6900(2) 0.0321(11) Uani 1 1 d . . . . .
N2 N 0.3430(3) 0.4964(3) 0.6450(2) 0.0339(12) Uani 1 1 d . . . . .
N3 N 0.3764(3) 0.5661(2) 0.7465(2) 0.0311(11) Uani 1 1 d . . . . .
N4 N 0.2642(3) 0.5714(2) 0.6970(2) 0.0309(11) Uani 1 1 d . . . . .
N5 N 0.2717(3) 0.5632(3) 0.5509(2) 0.0343(12) Uani 1 1 d . . . . .
N6 N 0.2846(3) 0.6624(3) 0.4613(2) 0.0331(11) Uani 1 1 d . . . . .
N7 N 0.1950(3) 0.6409(3) 0.6013(2) 0.0358(12) Uani 1 1 d . . . . .
N8 N 0.1987(3) 0.7383(3) 0.5103(2) 0.0357(12) Uani 1 1 d . . . . .
N9 N 0.3707(3) 0.7691(3) 0.3943(2) 0.0328(11) Uani 1 1 d . . . . .
N10 N 0.4872(3) 0.8301(3) 0.3856(2) 0.0287(11) Uani 1 1 d . . . . .
N11 N 0.2841(3) 0.8450(3) 0.4424(2) 0.0356(12) Uani 1 1 d . . . . .
N12 N 0.4016(3) 0.9037(2) 0.4364(2) 0.0310(11) Uani 1 1 d . . . . .
N13 N 0.6088(3) 0.8301(2) 0.4388(2) 0.0271(11) Uani 1 1 d . . . . .
N14 N 0.6745(3) 0.7707(2) 0.5236(2) 0.0290(11) Uani 1 1 d . . . . .
N15 N 0.5218(3) 0.9039(2) 0.4894(2) 0.0280(11) Uani 1 1 d . . . . .
N16 N 0.5839(3) 0.8399(2) 0.5762(2) 0.0290(11) Uani 1 1 d . . . . .
N17 N 0.6633(3) 0.6620(3) 0.6232(2) 0.0328(11) Uani 1 1 d . . . . .
N18 N 0.5850(3) 0.5632(3) 0.6814(2) 0.0349(12) Uani 1 1 d . . . . .
N19 N 0.5764(3) 0.7320(2) 0.6763(2) 0.0279(11) Uani 1 1 d . . . . .
N20 N 0.5036(3) 0.6308(2) 0.7390(2) 0.0297(11) Uani 1 1 d . . . . .
N21 N 0.3117(3) 0.6736(2) 0.9433(2) 0.0285(11) Uani 1 1 d . . . . .
N22 N 0.1954(3) 0.6539(2) 0.9085(2) 0.0281(11) Uani 1 1 d . . . . .
N23 N 0.2220(3) 0.6796(3) 1.0347(2) 0.0349(12) Uani 1 1 d . . . . .
N24 N 0.1067(3) 0.6620(3) 0.9995(2) 0.0314(11) Uani 1 1 d . . . . .
N25 N 0.0836(3) 0.7181(2) 0.8419(2) 0.0279(11) Uani 1 1 d . . . . .
N26 N 0.0393(3) 0.8321(2) 0.7809(2) 0.0278(11) Uani 1 1 d . . . . .
N27 N -0.0015(3) 0.7308(2) 0.9316(2) 0.0302(11) Uani 1 1 d . . . . .
N28 N -0.0477(3) 0.8434(2) 0.8705(2) 0.0276(11) Uani 1 1 d . . . . .
N29 N 0.0613(3) 0.9654(2) 0.7390(2) 0.0277(11) Uani 1 1 d . . . . .
N30 N 0.1421(3) 1.0559(2) 0.7334(2) 0.0280(11) Uani 1 1 d . . . . .
N31 N -0.0300(3) 0.9779(2) 0.8268(2) 0.0285(11) Uani 1 1 d . . . . .
N32 N 0.0488(3) 1.0694(2) 0.8204(2) 0.0281(11) Uani 1 1 d . . . . .
N33 N 0.2690(3) 1.0779(3) 0.7709(2) 0.0319(11) Uani 1 1 d . . . . .
N34 N 0.3683(3) 1.0153(3) 0.8337(2) 0.0321(11) Uani 1 1 d . . . . .
N35 N 0.1759(3) 1.0873(3) 0.8601(2) 0.0308(11) Uani 1 1 d . . . . .
N36 N 0.2724(3) 1.0211(3) 0.9232(2) 0.0304(11) Uani 1 1 d . . . . .
N37 N 0.4193(3) 0.8922(3) 0.9011(2) 0.0332(11) Uani 1 1 d . . . . .
N38 N 0.4003(3) 0.7701(3) 0.9401(2) 0.0321(11) Uani 1 1 d . . . . .
N39 N 0.3267(3) 0.8995(3) 0.9906(2) 0.0332(12) Uani 1 1 d . . . . .
N40 N 0.3093(3) 0.7771(3) 1.0306(2) 0.0372(12) Uani 1 1 d . . . . .
C1 C 0.4313(4) 0.4938(3) 0.6387(3) 0.0295(13) Uani 1 1 d . . . . .
C2 C 0.3868(4) 0.4968(3) 0.7367(3) 0.0317(14) Uani 1 1 d . . . . .
C3 C 0.3809(5) 0.4257(3) 0.7970(3) 0.0461(17) Uani 1 1 d . . . . .
H3AA H 0.436737 0.400597 0.804797 0.055 Uiso 0.56(2) 1 calc R U P A 1
H3AB H 0.356314 0.436167 0.832902 0.055 Uiso 0.56(2) 1 calc R U P A 1
H3BC H 0.413432 0.384658 0.790574 0.055 Uiso 0.44(2) 1 calc R U P A 2
H3BD H 0.402518 0.433295 0.830433 0.055 Uiso 0.44(2) 1 calc R U P A 2
C6 C 0.2557(5) 0.4322(4) 0.7475(3) 0.0499(18) Uani 1 1 d . . . . .
H6AA H 0.211635 0.444742 0.775271 0.060 Uiso 0.56(2) 1 calc R U P A 1
H6AB H 0.229215 0.410844 0.724207 0.060 Uiso 0.56(2) 1 calc R U P A 1
H6BC H 0.266695 0.391760 0.733718 0.060 Uiso 0.44(2) 1 calc R U P A 2
H6BD H 0.194525 0.444507 0.749959 0.060 Uiso 0.44(2) 1 calc R U P A 2
C7 C 0.3061(4) 0.4991(3) 0.7043(3) 0.0344(14) Uani 1 1 d . . . . .
C8 C 0.3038(4) 0.6054(3) 0.7249(2) 0.0292(13) Uani 1 1 d . . . . .
C9 C 0.1845(4) 0.5999(3) 0.6697(3) 0.0377(15) Uani 1 1 d . . . . .
H9A H 0.155334 0.632627 0.688432 0.045 Uiso 1 1 calc R U . . .
H9B H 0.147787 0.558393 0.680498 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2946(4) 0.4917(3) 0.5987(3) 0.0388(15) Uani 1 1 d . . . . .
H10A H 0.328322 0.462328 0.578497 0.047 Uiso 1 1 calc R U . . .
H10B H 0.242321 0.465634 0.620100 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3214(4) 0.5967(3) 0.4955(3) 0.0337(14) Uani 1 1 d . . . . .
C12 C 0.1943(4) 0.6077(3) 0.5572(3) 0.0344(14) Uani 1 1 d . . . . .
C13 C 0.1113(4) 0.5700(4) 0.5616(3) 0.0506(18) Uani 1 1 d . . . . .
H13C H 0.123214 0.527966 0.549823 0.061 Uiso 0.41(2) 1 calc R U P B 2
H13D H 0.081318 0.552780 0.603681 0.061 Uiso 0.41(2) 1 calc R U P B 2
H13A H 0.117512 0.516293 0.583413 0.061 Uiso 0.59(2) 1 calc R U P B 1
H13B H 0.063313 0.588131 0.583032 0.061 Uiso 0.59(2) 1 calc R U P B 1
C16 C 0.1255(4) 0.6729(4) 0.4599(3) 0.0516(18) Uani 1 1 d . . . . .
H16C H 0.140780 0.646441 0.432785 0.062 Uiso 0.41(2) 1 calc R U P B 2
H16D H 0.103147 0.722443 0.435605 0.062 Uiso 0.41(2) 1 calc R U P B 2
H16A H 0.141958 0.685749 0.415518 0.062 Uiso 0.59(2) 1 calc R U P B 1
H16B H 0.079186 0.706692 0.464979 0.062 Uiso 0.59(2) 1 calc R U P B 1
C17 C 0.2019(4) 0.6759(3) 0.4915(3) 0.0359(14) Uani 1 1 d . . . . .
C18 C 0.1934(4) 0.7172(4) 0.5727(3) 0.0358(15) Uani 1 1 d . . . . .
C19 C 0.1991(4) 0.8162(3) 0.4667(3) 0.0381(15) Uani 1 1 d . . . . .
H19A H 0.168830 0.821944 0.431859 0.046 Uiso 1 1 calc R U . . .
H19B H 0.167743 0.845783 0.487665 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3211(4) 0.7082(3) 0.3981(3) 0.0364(15) Uani 1 1 d . . . . .
H20A H 0.274822 0.728821 0.372017 0.044 Uiso 1 1 calc R U . . .
H20B H 0.357933 0.676907 0.381285 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4578(4) 0.7645(3) 0.3907(3) 0.0325(14) Uani 1 1 d . . . . .
C22 C 0.3362(4) 0.8427(3) 0.3869(3) 0.0307(13) Uani 1 1 d . . . . .
C23 C 0.2971(4) 0.8847(4) 0.3249(3) 0.0466(17) Uani 1 1 d . . . . .
H23A H 0.274382 0.850448 0.311300 0.056 Uiso 1 1 calc R U . . .
H23B H 0.251604 0.919815 0.328913 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3743(5) 0.9251(4) 0.2795(3) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.410638 0.891578 0.264933 0.070 Uiso 1 1 calc R U . . .
H24B H 0.355455 0.967143 0.243626 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4223(4) 0.9514(3) 0.3186(3) 0.0414(16) Uani 1 1 d . . . . .
H25A H 0.481576 0.961765 0.300584 0.050 Uiso 1 1 calc R U . . .
H25B H 0.394380 0.995639 0.322410 0.050 Uiso 1 1 calc R U . . .
C26 C 0.4170(4) 0.8851(3) 0.3815(2) 0.0301(13) Uani 1 1 d . . . . .
C27 C 0.3213(4) 0.8844(3) 0.4685(3) 0.0332(14) Uani 1 1 d . . . . .
C28 C 0.4553(4) 0.9470(3) 0.4516(3) 0.0289(13) Uani 1 1 d . . . . .
H28A H 0.419638 0.973294 0.473756 0.035 Uiso 1 1 calc R U . . .
H28B H 0.482200 0.984034 0.412962 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5770(4) 0.8430(3) 0.3806(3) 0.0319(14) Uani 1 1 d . . . . .
H29A H 0.587274 0.894210 0.351771 0.038 Uiso 1 1 calc R U . . .
H29B H 0.609916 0.811092 0.362558 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6520(3) 0.7659(3) 0.4716(3) 0.0295(13) Uani 1 1 d . . . . .
C31 C 0.6065(3) 0.8859(3) 0.4649(2) 0.0284(13) Uani 1 1 d . . . . .
C32 C 0.6620(3) 0.9519(3) 0.4247(3) 0.0316(14) Uani 1 1 d . . . . .
H32A H 0.640891 0.996105 0.431561 0.038 Uiso 1 1 calc R U . . .
H32B H 0.663704 0.962554 0.380535 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7507(4) 0.9257(4) 0.4471(3) 0.0417(16) Uani 1 1 d . . . . .
H33A H 0.778671 0.890934 0.430058 0.050 Uiso 1 1 calc R U . . .
H33B H 0.787371 0.967483 0.435079 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7308(4) 0.8879(3) 0.5177(3) 0.0383(15) Uani 1 1 d . . . . .
H34A H 0.717249 0.924180 0.535961 0.046 Uiso 1 1 calc R U . . .
H34B H 0.778661 0.855723 0.536463 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6517(3) 0.8422(3) 0.5259(2) 0.0283(13) Uani 1 1 d . . . . .
C36 C 0.5112(4) 0.8789(3) 0.5532(2) 0.0256(13) Uani 1 1 d . . . . .
C37 C 0.5938(4) 0.8113(3) 0.6420(2) 0.0302(13) Uani 1 1 d . . . . .
H37A H 0.555244 0.839500 0.660958 0.036 Uiso 1 1 calc R U . . .
H37B H 0.652102 0.819047 0.646300 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7200(4) 0.7103(3) 0.5693(3) 0.0350(14) Uani 1 1 d . . . . .
H38A H 0.761008 0.731095 0.584218 0.042 Uiso 1 1 calc R U . . .
H38B H 0.752076 0.680331 0.548936 0.042 Uiso 1 1 calc R U . . .
C39 C 0.6331(4) 0.5983(3) 0.6247(3) 0.0333(14) Uani 1 1 d . . . . .
C40 C 0.6387(4) 0.6706(3) 0.6813(2) 0.0296(13) Uani 1 1 d . . . . .
C41 C 0.7135(4) 0.6686(4) 0.7171(3) 0.0454(16) Uani 1 1 d . . . . .
H41C H 0.766119 0.649392 0.701003 0.054 Uiso 0.70(2) 1 calc R U P C 2
H41D H 0.723003 0.717814 0.714501 0.054 Uiso 0.70(2) 1 calc R U P C 2
H41A H 0.764459 0.688909 0.688412 0.054 Uiso 0.30(2) 1 calc R U P C 1
H41B H 0.698562 0.696808 0.742766 0.054 Uiso 0.30(2) 1 calc R U P C 1
C44 C 0.6364(4) 0.5573(4) 0.7787(3) 0.0461(17) Uani 1 1 d . . . . .
H44C H 0.597587 0.532873 0.816386 0.055 Uiso 0.70(2) 1 calc R U P C 2
H44D H 0.675948 0.520260 0.771251 0.055 Uiso 0.70(2) 1 calc R U P C 2
H44A H 0.637349 0.504217 0.789299 0.055 Uiso 0.30(2) 1 calc R U P C 1
H44B H 0.610684 0.566574 0.814952 0.055 Uiso 0.30(2) 1 calc R U P C 1
C45 C 0.5869(4) 0.6002(3) 0.7227(3) 0.0326(14) Uani 1 1 d . . . . .
C46 C 0.4996(4) 0.7071(3) 0.7119(2) 0.0286(13) Uani 1 1 d . . . . .
C47 C 0.4331(4) 0.5875(3) 0.7791(3) 0.0335(14) Uani 1 1 d . . . . .
H47A H 0.399921 0.616018 0.800363 0.040 Uiso 1 1 calc R U . . .
H47B H 0.455920 0.542759 0.810812 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5482(4) 0.4924(3) 0.6978(3) 0.0357(15) Uani 1 1 d . . . . .
H48A H 0.555391 0.461047 0.741179 0.043 Uiso 1 1 calc R U . . .
H48B H 0.579874 0.468326 0.672219 0.043 Uiso 1 1 calc R U . . .
C49 C 0.2761(4) 0.6804(3) 0.8913(3) 0.0286(13) Uani 1 1 d . . . . .
C50 C 0.2547(4) 0.6347(3) 1.0011(2) 0.0321(14) Uani 1 1 d . . . . .
C51 C 0.2900(4) 0.5575(3) 1.0430(3) 0.0454(17) Uani 1 1 d . . . . .
H51A H 0.335022 0.538815 1.019836 0.055 Uiso 1 1 calc R U . . .
H51B H 0.311980 0.558781 1.078876 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2109(5) 0.5110(4) 1.0627(3) 0.064(2) Uani 1 1 d . . . . .
H52A H 0.227206 0.458466 1.076523 0.076 Uiso 1 1 calc R U . . .
H52B H 0.174690 0.518817 1.096590 0.076 Uiso 1 1 calc R U . . .
C53 C 0.1642(4) 0.5366(3) 1.0056(3) 0.0411(16) Uani 1 1 d . . . . .
H53A H 0.104095 0.524320 1.017019 0.049 Uiso 1 1 calc R U . . .
H53B H 0.190239 0.514248 0.977122 0.049 Uiso 1 1 calc R U . . .
C54 C 0.1743(3) 0.6216(3) 0.9760(2) 0.0286(13) Uani 1 1 d . . . . .
C55 C 0.1353(4) 0.6937(3) 1.0348(3) 0.0339(14) Uani 1 1 d . . . . .
C56 C 0.0175(3) 0.6690(3) 0.9892(3) 0.0315(14) Uani 1 1 d . . . . .
H56A H -0.017393 0.675391 1.024237 0.038 Uiso 1 1 calc R U . . .
H56B H 0.001481 0.623119 0.988286 0.038 Uiso 1 1 calc R U . . .
C57 C 0.1416(4) 0.6529(3) 0.8644(3) 0.0308(13) Uani 1 1 d . . . . .
H57A H 0.107793 0.608698 0.883937 0.037 Uiso 1 1 calc R U . . .
H57B H 0.178044 0.649393 0.828740 0.037 Uiso 1 1 calc R U . . .
C58 C 0.1044(4) 0.7797(3) 0.7889(2) 0.0270(13) Uani 1 1 d . . . . .
C59 C -0.0014(3) 0.7258(3) 0.8719(2) 0.0261(13) Uani 1 1 d . . . . .
C60 C -0.0644(4) 0.6717(4) 0.8717(3) 0.0430(16) Uani 1 1 d . . . . .
H60A H -0.035201 0.625249 0.873779 0.052 Uiso 0.535(6) 1 calc R U P D 1
H60B H -0.109326 0.661108 0.906642 0.052 Uiso 0.535(6) 1 calc R U P D 1
H60C H -0.039318 0.645025 0.846289 0.052 Uiso 0.465(6) 1 calc R U P D 2
H60D H -0.081517 0.635901 0.913852 0.052 Uiso 0.465(6) 1 calc R U P D 2
C63 C -0.1138(4) 0.7938(4) 0.8052(3) 0.0416(16) Uani 1 1 d . . . . .
H63A H -0.117509 0.828624 0.762216 0.050 Uiso 0.535(6) 1 calc R U P D 1
H63B H -0.165252 0.799702 0.831173 0.050 Uiso 0.535(6) 1 calc R U P D 1
H63C H -0.159284 0.829244 0.808555 0.050 Uiso 0.465(6) 1 calc R U P D 2
H63D H -0.102003 0.800130 0.761853 0.050 Uiso 0.465(6) 1 calc R U P D 2
C64 C -0.0334(3) 0.8046(3) 0.8288(3) 0.0284(13) Uani 1 1 d . . . . .
C65 C -0.0327(3) 0.7983(3) 0.9298(3) 0.0301(13) Uani 1 1 d . . . . .
C66 C -0.0890(3) 0.9180(3) 0.8547(3) 0.0287(13) Uani 1 1 d . . . . .
H66A H -0.130588 0.925249 0.825913 0.034 Uiso 1 1 calc R U . . .
H66B H -0.120000 0.920453 0.892483 0.034 Uiso 1 1 calc R U . . .
C67 C 0.0403(4) 0.9032(3) 0.7267(2) 0.0300(13) Uani 1 1 d . . . . .
H67A H 0.081823 0.899125 0.693488 0.036 Uiso 1 1 calc R U . . .
H67B H -0.015796 0.913305 0.711846 0.036 Uiso 1 1 calc R U . . .
C68 C 0.1417(4) 0.9931(3) 0.7219(2) 0.0286(13) Uani 1 1 d . . . . .
C69 C 0.0010(3) 1.0124(3) 0.7603(2) 0.0261(12) Uani 1 1 d . . . . .
C70 C -0.0695(4) 1.0509(3) 0.7182(3) 0.0410(15) Uani 1 1 d . . . . .
H70C H -0.123248 1.025578 0.735398 0.049 Uiso 0.465(6) 1 calc R U P D 2
H70D H -0.053119 1.052829 0.676354 0.049 Uiso 0.465(6) 1 calc R U P D 2
H70A H -0.081101 1.022497 0.695117 0.049 Uiso 0.535(6) 1 calc R U P D 1
H70B H -0.122294 1.057907 0.742447 0.049 Uiso 0.535(6) 1 calc R U P D 1
C73 C 0.0170(4) 1.1482(3) 0.7117(3) 0.0435(16) Uani 1 1 d . . . . .
H73C H 0.023366 1.188810 0.723708 0.052 Uiso 0.465(6) 1 calc R U P D 2
H73D H 0.043531 1.161018 0.669022 0.052 Uiso 0.465(6) 1 calc R U P D 2
H73A H -0.020858 1.172280 0.734744 0.052 Uiso 0.535(6) 1 calc R U P D 1
H73B H 0.061158 1.182194 0.685238 0.052 Uiso 0.535(6) 1 calc R U P D 1
C74 C 0.0568(3) 1.0756(3) 0.7564(2) 0.0289(13) Uani 1 1 d . . . . .
C75 C -0.0039(3) 1.0126(3) 0.8603(3) 0.0269(13) Uani 1 1 d . . . . .
C76 C 0.0896(4) 1.1157(3) 0.8417(3) 0.0313(13) Uani 1 1 d . . . . .
H76A H 0.053436 1.119743 0.877266 0.038 Uiso 1 1 calc R U . . .
H76B H 0.094142 1.165326 0.808568 0.038 Uiso 1 1 calc R U . . .
C77 C 0.2171(4) 1.0977(3) 0.7197(3) 0.0331(14) Uani 1 1 d . . . . .
H77A H 0.199723 1.150005 0.706339 0.040 Uiso 1 1 calc R U . . .
H77B H 0.252875 1.091876 0.684776 0.040 Uiso 1 1 calc R U . . .
C78 C 0.3365(3) 1.0260(3) 0.7794(3) 0.0278(13) Uani 1 1 d . . . . .
C79 C 0.2556(3) 1.1071(3) 0.8195(3) 0.0314(14) Uani 1 1 d . . . . .
C80 C 0.2777(4) 1.1888(3) 0.7948(4) 0.0500(18) Uani 1 1 d . . . . .
H80A H 0.244681 1.213133 0.819727 0.060 Uiso 1 1 calc R U . . .
H80B H 0.267050 1.215363 0.751483 0.060 Uiso 1 1 calc R U . . .
C81 C 0.3735(6) 1.1847(5) 0.8013(5) 0.087(3) Uani 1 1 d . . . . .
H81A H 0.391222 1.230905 0.800625 0.104 Uiso 1 1 calc R U . . .
H81B H 0.407761 1.174504 0.767805 0.104 Uiso 1 1 calc R U . . .
C82 C 0.3823(4) 1.1199(4) 0.8653(3) 0.0503(18) Uani 1 1 d . . . . .
H82A H 0.441383 1.101135 0.868869 0.060 Uiso 1 1 calc R U . . .
H82B H 0.361875 1.134797 0.899436 0.060 Uiso 1 1 calc R U . . .
C83 C 0.3246(4) 1.0618(3) 0.8641(3) 0.0369(15) Uani 1 1 d . . . . .
C84 C 0.1882(4) 1.0399(3) 0.9198(3) 0.0287(13) Uani 1 1 d . . . . .
C85 C 0.3063(4) 0.9765(3) 0.9815(3) 0.0381(15) Uani 1 1 d . . . . .
H85A H 0.264665 0.977436 1.015827 0.046 Uiso 1 1 calc R U . . .
H85B H 0.358016 0.998799 0.982988 0.046 Uiso 1 1 calc R U . . .
C86 C 0.4413(4) 0.9653(3) 0.8545(3) 0.0343(14) Uani 1 1 d . . . . .
H86A H 0.474566 0.959824 0.818577 0.041 Uiso 1 1 calc R U . . .
H86B H 0.477567 0.987660 0.871601 0.041 Uiso 1 1 calc R U . . .
C87 C 0.4185(3) 0.8316(3) 0.8860(3) 0.0322(14) Uani 1 1 d . . . . .
C88 C 0.4072(4) 0.8716(3) 0.9683(3) 0.0353(14) Uani 1 1 d . . . . .
C89 C 0.4865(4) 0.8807(4) 0.9952(3) 0.0470(17) Uani 1 1 d . . . . .
H89C H 0.537602 0.886142 0.965517 0.056 Uiso 0.465(6) 1 calc R U P D 2
H89D H 0.478958 0.923958 1.005465 0.056 Uiso 0.465(6) 1 calc R U P D 2
H89A H 0.520596 0.921095 0.964465 0.056 Uiso 0.535(6) 1 calc R U P D 1
H89B H 0.469531 0.890993 1.032187 0.056 Uiso 0.535(6) 1 calc R U P D 1
C92 C 0.4682(4) 0.7487(4) 1.0361(3) 0.0499(18) Uani 1 1 d . . . . .
H92C H 0.448442 0.705677 1.073119 0.060 Uiso 0.465(6) 1 calc R U P D 2
H92D H 0.516395 0.733230 1.012837 0.060 Uiso 0.465(6) 1 calc R U P D 2
H92A H 0.448482 0.736618 1.079899 0.060 Uiso 0.535(6) 1 calc R U P D 1
H92B H 0.490798 0.703553 1.031264 0.060 Uiso 0.535(6) 1 calc R U P D 1
C93 C 0.3956(4) 0.7852(3) 0.9954(3) 0.0359(14) Uani 1 1 d . . . . .
C94 C 0.2726(4) 0.8439(3) 1.0286(3) 0.0354(15) Uani 1 1 d . . . . .
C95 C 0.2710(4) 0.7078(3) 1.0684(3) 0.0387(15) Uani 1 1 d . . . . .
H95A H 0.232972 0.713351 1.102628 0.046 Uiso 1 1 calc R U . . .
H95B H 0.315921 0.671169 1.086522 0.046 Uiso 1 1 calc R U . . .
C96 C 0.3972(4) 0.6967(3) 0.9401(3) 0.0347(14) Uani 1 1 d . . . . .
H96A H 0.430615 0.696256 0.902291 0.042 Uiso 1 1 calc R U . . .
H96B H 0.424066 0.660641 0.975496 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3226(10) 0.3814(8) 0.7822(7) 0.063(6) Uani 0.56(2) 1 d . . P A 1
H5A H 0.354883 0.356979 0.757176 0.076 Uiso 0.56(2) 1 calc R U P A 1
H5B H 0.296518 0.343512 0.820619 0.076 Uiso 0.56(2) 1 calc R U P A 1
C15 C 0.0987(10) 0.5920(9) 0.4933(7) 0.069(6) Uani 0.59(2) 1 d . . P B 1
H15A H 0.039089 0.588011 0.489294 0.083 Uiso 0.59(2) 1 calc R U P B 1
H15B H 0.134375 0.560498 0.476174 0.083 Uiso 0.59(2) 1 calc R U P B 1
C42 C 0.7280(15) 0.5873(14) 0.7571(11) 0.044(8) Uani 0.30(2) 1 d . . P C 1
H42A H 0.757255 0.580706 0.792622 0.052 Uiso 0.30(2) 1 calc R U P C 1
H42B H 0.761862 0.562288 0.733051 0.052 Uiso 0.30(2) 1 calc R U P C 1
C61 C -0.1006(8) 0.7121(7) 0.8106(6) 0.039(3) Uani 0.535(6) 1 d . . P D 1
H61A H -0.154698 0.691757 0.811155 0.046 Uiso 0.535(6) 1 calc R U P D 1
H61B H -0.060718 0.709208 0.776143 0.046 Uiso 0.535(6) 1 calc R U P D 1
C71 C -0.0313(13) 1.1253(8) 0.6744(10) 0.090(6) Uani 0.535(6) 1 d . . P D 1
H71A H 0.006448 1.120049 0.640018 0.109 Uiso 0.535(6) 1 calc R U P D 1
H71B H -0.076519 1.162134 0.657406 0.109 Uiso 0.535(6) 1 calc R U P D 1
C90 C 0.5360(10) 0.8079(9) 1.0114(9) 0.073(5) Uani 0.535(6) 1 d . . P D 1
H90A H 0.572993 0.800532 1.043111 0.088 Uiso 0.535(6) 1 calc R U P D 1
H90B H 0.571147 0.806103 0.974632 0.088 Uiso 0.535(6) 1 calc R U P D 1
C4 C 0.2899(13) 0.4114(10) 0.8117(8) 0.061(7) Uani 0.44(2) 1 d . . P A 2
H4A H 0.260678 0.441654 0.832764 0.074 Uiso 0.44(2) 1 calc R U P A 2
H4B H 0.280922 0.359293 0.838531 0.074 Uiso 0.44(2) 1 calc R U P A 2
C14 C 0.0601(11) 0.6296(12) 0.5166(8) 0.051(7) Uani 0.41(2) 1 d . . P B 2
H14A H 0.031196 0.662347 0.535333 0.062 Uiso 0.41(2) 1 calc R U P B 2
H14B H 0.017241 0.608258 0.503632 0.062 Uiso 0.41(2) 1 calc R U P B 2
C43 C 0.6835(9) 0.6163(7) 0.7839(5) 0.064(5) Uani 0.70(2) 1 d . . P C 2
H43A H 0.732261 0.594644 0.807252 0.077 Uiso 0.70(2) 1 calc R U P C 2
H43B H 0.645969 0.642807 0.805036 0.077 Uiso 0.70(2) 1 calc R U P C 2
C62 C -0.1375(15) 0.7194(12) 0.8447(12) 0.090(7) Uani 0.465(6) 1 d . U P D 2
H62A H -0.162916 0.698500 0.820556 0.108 Uiso 0.465(6) 1 calc R U P D 2
H62B H -0.180654 0.720253 0.878247 0.108 Uiso 0.465(6) 1 calc R U P D 2
C72 C -0.0772(8) 1.1319(7) 0.7180(7) 0.035(3) Uani 0.465(6) 1 d . . P D 2
H72A H -0.105178 1.167217 0.682798 0.042 Uiso 0.465(6) 1 calc R U P D 2
H72B H -0.108061 1.131991 0.756636 0.042 Uiso 0.465(6) 1 calc R U P D 2
C91 C 0.4931(10) 0.8099(8) 1.0535(7) 0.043(4) Uani 0.465(6) 1 d . . P D 2
H91A H 0.454149 0.812764 1.088366 0.052 Uiso 0.465(6) 1 calc R U P D 2
H91B H 0.551247 0.801038 1.064821 0.052 Uiso 0.465(6) 1 calc R U P D 2
Cl1 Cl 0.20486(18) 1.07459(14) 0.34825(14) 0.0970(8) Uani 1 1 d D U . . .
O33 O 0.2769(5) 1.0440(4) 0.3771(3) 0.125(3) Uani 1 1 d D U . . .
O34 O 0.1307(8) 1.0439(9) 0.3819(7) 0.294(8) Uani 1 1 d D U . . .
O35 O 0.2015(6) 1.1504(4) 0.3356(4) 0.152(3) Uani 1 1 d D U . . .
O36 O 0.2102(7) 1.0613(4) 0.2927(4) 0.156(4) Uani 1 1 d D U . . .
Cl2B Cl 0.0373(9) 0.4918(6) 0.8411(6) 0.155(4) Uani 0.465(6) 1 d D U P D 2
O29B O 0.0266(17) 0.4907(12) 0.9032(9) 0.121(6) Uani 0.465(6) 1 d D U P D 2
O30B O -0.0303(14) 0.5173(12) 0.8016(12) 0.220(8) Uani 0.465(6) 1 d D U P D 2
O31B O 0.0625(12) 0.4164(7) 0.8497(8) 0.147(5) Uani 0.465(6) 1 d D U P D 2
O32B O 0.1115(11) 0.5344(11) 0.8077(10) 0.152(6) Uani 0.465(6) 1 d D U P D 2
Cl3 Cl 0.5453(3) 0.5238(3) 1.0561(2) 0.1768(18) Uani 1 1 d . U . . .
O25 O 0.4954(5) 0.5578(4) 1.0855(4) 0.124(3) Uani 1 1 d . U . . .
Cl4 Cl 0.3731(5) 0.7184(4) 1.2242(2) 0.202(2) Uani 1 1 d . U . . .
O24 O 0.3136(14) 0.7584(12) 1.1718(9) 0.175(5) Uani 0.535(6) 1 d . U P D 1
O21 O 0.3084(15) 0.6582(13) 1.2748(10) 0.199(7) Uani 0.535(6) 1 d . U P D 1
O23 O 0.3927(15) 0.7736(12) 1.2477(9) 0.182(5) Uani 0.535(6) 1 d . U P D 1
O22 O 0.4591(18) 0.6895(14) 1.2055(12) 0.220(7) Uani 0.535(6) 1 d . U P D 1
O37 O 0.365(2) 0.6748(15) 1.1964(12) 0.188(6) Uani 0.465(6) 1 d . U P D 2
O39 O 0.4598(19) 0.6849(16) 1.2689(13) 0.212(7) Uani 0.465(6) 1 d . U P D 2
O40 O 0.280(2) 0.7338(18) 1.2500(13) 0.215(7) Uani 0.465(6) 1 d . U P D 2
O38 O 0.396(2) 0.8019(17) 1.1719(14) 0.227(7) Uani 0.465(6) 1 d . U P D 2
Cl2A Cl 0.0669(6) 0.4796(5) 0.8624(4) 0.136(3) Uani 0.535(6) 1 d D U P D 1
O29A O 0.0396(15) 0.5002(12) 0.9158(9) 0.129(6) Uani 0.535(6) 1 d D U P D 1
O30A O -0.0064(12) 0.4416(11) 0.8560(9) 0.191(6) Uani 0.535(6) 1 d D U P D 1
O31A O 0.1406(12) 0.4281(11) 0.8760(9) 0.232(8) Uani 0.535(6) 1 d D U P D 1
O32A O 0.0808(12) 0.5464(10) 0.8046(8) 0.142(5) Uani 0.535(6) 1 d D U P D 1
O26 O 0.5430(9) 0.5608(8) 0.9876(5) 0.240(6) Uani 1 1 d . U . . .
O27 O 0.6332(9) 0.5104(10) 1.0713(7) 0.271(7) Uani 1 1 d . U . . .
O28 O 0.5077(17) 0.4365(12) 1.0879(12) 0.388(11) Uani 1 1 d . 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
Fe1 O1 2.133(4) 2_666 ?
Fe1 O1 2.133(4) . ?
Fe1 O2 2.106(4) 2_666 ?
Fe1 O2 2.106(4) . ?
Fe1 O4W 2.056(5) . ?
Fe1 O4W 2.056(5) 2_666 ?
Fe2 O2W 2.073(4) . ?
Fe2 O3W 2.083(4) . ?
Fe2 O6 2.125(4) . ?
Fe2 O7 2.120(4) . ?
Fe2 O11 2.134(4) . ?
Fe2 O12 2.118(4) . ?
Fe3 O1W 2.094(4) . ?
Fe3 O1W 2.094(4) 2_577 ?
Fe3 O16 2.106(4) . ?
Fe3 O16 2.106(4) 2_577 ?
Fe3 O17 2.130(4) 2_577 ?
Fe3 O17 2.130(4) . ?
O1 C1 1.224(6) . ?
O1W H1WA 0.8615 . ?
O1W H1WB 0.8609 . ?
O2 C11 1.232(7) . ?
O2W H2WA 0.8509 . ?
O2W H2WB 0.8503 . ?
O3 C21 1.228(7) . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8489 . ?
O4 C30 1.226(6) . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8504 . ?
O5 C39 1.231(7) . ?
O6 C46 1.217(6) . ?
O7 C8 1.239(6) . ?
O8 C18 1.229(7) . ?
O9 C27 1.220(7) . ?
O10 C36 1.219(6) . ?
O11 C49 1.237(6) . ?
O12 C58 1.230(6) . ?
O13 C68 1.233(6) . ?
O14 C78 1.222(6) . ?
O15 C87 1.222(7) . ?
O16 C75 1.223(6) . ?
O17 C84 1.233(6) . ?
O18 C94 1.223(7) . ?
O19 C55 1.232(7) . ?
O20 C65 1.241(6) . ?
N1 C1 1.361(7) . ?
N1 C2 1.445(7) . ?
N1 C48 1.457(7) . ?
N2 C1 1.375(7) . ?
N2 C7 1.455(7) . ?
N2 C10 1.453(8) . ?
N3 C2 1.467(7) . ?
N3 C8 1.357(7) . ?
N3 C47 1.449(7) . ?
N4 C7 1.464(7) . ?
N4 C8 1.352(7) . ?
N4 C9 1.452(8) . ?
N5 C10 1.449(8) . ?
N5 C11 1.360(7) . ?
N5 C12 1.459(7) . ?
N6 C11 1.340(8) . ?
N6 C17 1.448(7) . ?
N6 C20 1.453(7) . ?
N7 C9 1.470(7) . ?
N7 C12 1.439(7) . ?
N7 C18 1.371(8) . ?
N8 C17 1.462(7) . ?
N8 C18 1.347(7) . ?
N8 C19 1.454(8) . ?
N9 C20 1.455(7) . ?
N9 C21 1.358(7) . ?
N9 C22 1.449(7) . ?
N10 C21 1.366(7) . ?
N10 C26 1.459(7) . ?
N10 C29 1.438(7) . ?
N11 C19 1.447(7) . ?
N11 C22 1.457(7) . ?
N11 C27 1.379(7) . ?
N12 C26 1.465(7) . ?
N12 C27 1.375(7) . ?
N12 C28 1.430(7) . ?
N13 C29 1.444(7) . ?
N13 C30 1.359(7) . ?
N13 C31 1.459(7) . ?
N14 C30 1.366(7) . ?
N14 C35 1.441(7) . ?
N14 C38 1.449(7) . ?
N15 C28 1.447(7) . ?
N15 C31 1.447(7) . ?
N15 C36 1.366(7) . ?
N16 C35 1.465(7) . ?
N16 C36 1.367(7) . ?
N16 C37 1.443(7) . ?
N17 C38 1.468(7) . ?
N17 C39 1.367(7) . ?
N17 C40 1.443(7) . ?
N18 C39 1.373(7) . ?
N18 C45 1.442(7) . ?
N18 C48 1.440(7) . ?
N19 C37 1.466(7) . ?
N19 C40 1.460(7) . ?
N19 C46 1.373(7) . ?
N20 C45 1.457(7) . ?
N20 C46 1.370(7) . ?
N20 C47 1.436(7) . ?
N21 C49 1.372(7) . ?
N21 C50 1.472(7) . ?
N21 C96 1.441(7) . ?
N22 C49 1.359(7) . ?
N22 C54 1.451(7) . ?
N22 C57 1.440(7) . ?
N23 C50 1.431(7) . ?
N23 C55 1.367(7) . ?
N23 C95 1.469(7) . ?
N24 C54 1.450(7) . ?
N24 C55 1.368(7) . ?
N24 C56 1.442(7) . ?
N25 C57 1.458(7) . ?
N25 C58 1.362(7) . ?
N25 C59 1.445(7) . ?
N26 C58 1.360(7) . ?
N26 C64 1.456(7) . ?
N26 C67 1.457(7) . ?
N27 C56 1.452(7) . ?
N27 C59 1.451(7) . ?
N27 C65 1.359(7) . ?
N28 C64 1.457(7) . ?
N28 C65 1.354(7) . ?
N28 C66 1.471(7) . ?
N29 C67 1.445(7) . ?
N29 C68 1.364(7) . ?
N29 C69 1.446(7) . ?
N30 C68 1.372(7) . ?
N30 C74 1.453(7) . ?
N30 C77 1.424(7) . ?
N31 C66 1.441(7) . ?
N31 C69 1.456(7) . ?
N31 C75 1.360(7) . ?
N32 C74 1.453(7) . ?
N32 C75 1.381(7) . ?
N32 C76 1.439(7) . ?
N33 C77 1.453(7) . ?
N33 C78 1.379(7) . ?
N33 C79 1.463(7) . ?
N34 C78 1.370(7) . ?
N34 C83 1.452(7) . ?
N34 C86 1.444(7) . ?
N35 C76 1.475(7) . ?
N35 C79 1.442(7) . ?
N35 C84 1.364(7) . ?
N36 C83 1.461(7) . ?
N36 C84 1.346(7) . ?
N36 C85 1.442(7) . ?
N37 C86 1.443(7) . ?
N37 C87 1.383(7) . ?
N37 C88 1.451(7) . ?
N38 C87 1.366(7) . ?
N38 C93 1.442(7) . ?
N38 C96 1.452(7) . ?
N39 C85 1.453(7) . ?
N39 C88 1.449(7) . ?
N39 C94 1.370(8) . ?
N40 C93 1.473(7) . ?
N40 C94 1.371(8) . ?
N40 C95 1.421(8) . ?
C2 C3 1.531(8) . ?
C2 C7 1.562(9) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C5 1.488(16) . ?
C3 C4 1.45(2) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C7 1.504(8) . ?
C6 C5 1.470(16) . ?
C6 C4 1.560(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.532(8) . ?
C12 C17 1.577(8) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.523(16) . ?
C13 C14 1.48(2) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.521(9) . ?
C16 C15 1.527(16) . ?
C16 C14 1.551(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C23 1.540(8) . ?
C22 C26 1.548(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.538(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.535(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.519(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 C32 1.522(8) . ?
C31 C35 1.574(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.533(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.516(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.548(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C41 1.533(8) . ?
C40 C45 1.552(8) . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.50(2) . ?
C41 C43 1.520(12) . ?
C44 H44C 0.9700 . ?
C44 H44D 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.524(8) . ?
C44 C42 1.55(2) . ?
C44 C43 1.489(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C50 C51 1.537(8) . ?
C50 C54 1.554(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.517(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.505(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.542(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C59 C60 1.524(8) . ?
C59 C64 1.551(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C60 H60D 0.9700 . ?
C60 C61 1.498(13) . ?
C60 C62 1.46(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C63 H63D 0.9700 . ?
C63 C64 1.518(8) . ?
C63 C61 1.559(14) . ?
C63 C62 1.43(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C69 C70 1.528(8) . ?
C69 C74 1.554(8) . ?
C70 H70C 0.9700 . ?
C70 H70D 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.524(18) . ?
C70 C72 1.586(15) . ?
C73 H73C 0.9700 . ?
C73 H73D 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.528(8) . ?
C73 C71 1.459(18) . ?
C73 C72 1.519(14) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C79 C80 1.525(8) . ?
C79 C83 1.569(8) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.528(10) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.541(11) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.537(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C88 C89 1.534(8) . ?
C88 C93 1.571(8) . ?
C89 H89C 0.9700 . ?
C89 H89D 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.496(17) . ?
C89 C91 1.512(15) . ?
C92 H92C 0.9700 . ?
C92 H92D 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.530(8) . ?
C92 C90 1.527(17) . ?
C92 C91 1.523(16) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
Cl1 O33 1.367(6) . ?
Cl1 O34 1.351(9) . ?
Cl1 O35 1.395(6) . ?
Cl1 O36 1.429(7) . ?
Cl2B O29B 1.442(14) . ?
Cl2B O30B 1.433(14) . ?
Cl2B O31B 1.439(13) . ?
Cl2B O32B 1.435(14) . ?
Cl3 O25 1.294(7) . ?
Cl3 O26 1.479(11) . ?
Cl3 O27 1.453(12) . ?
Cl3 O28 1.69(2) . ?
Cl4 O24 1.556(18) . ?
Cl4 O21 1.61(2) . ?
Cl4 O23 1.480(17) . ?
Cl4 O22 1.50(2) . ?
Cl4 O37 1.30(2) . ?
Cl4 O39 1.76(3) . ?
Cl4 O40 1.55(3) . ?
Cl4 O38 1.63(3) . ?
Cl2A O29A 1.471(14) . ?
Cl2A O30A 1.489(14) . ?
Cl2A O31A 1.449(14) . ?
Cl2A O32A 1.461(14) . ?

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 Fe1 O1 180.0 . 2_666 ?
O2 Fe1 O1 88.36(15) . 2_666 ?
O2 Fe1 O1 88.36(15) 2_666 . ?
O2 Fe1 O1 91.64(15) . . ?
O2 Fe1 O1 91.64(15) 2_666 2_666 ?
O2 Fe1 O2 180.0 2_666 . ?
O4W Fe1 O1 92.13(18) . . ?
O4W Fe1 O1 87.87(18) . 2_666 ?
O4W Fe1 O1 87.87(18) 2_666 . ?
O4W Fe1 O1 92.13(18) 2_666 2_666 ?
O4W Fe1 O2 90.40(19) . . ?
O4W Fe1 O2 89.60(19) . 2_666 ?
O4W Fe1 O2 90.40(19) 2_666 2_666 ?
O4W Fe1 O2 89.60(19) 2_666 . ?
O4W Fe1 O4W 180.0 2_666 . ?
O2W Fe2 O3W 94.3(2) . . ?
O2W Fe2 O6 92.43(18) . . ?
O2W Fe2 O7 173.87(18) . . ?
O2W Fe2 O11 85.88(18) . . ?
O2W Fe2 O12 83.80(18) . . ?
O3W Fe2 O6 85.79(18) . . ?
O3W Fe2 O7 86.55(19) . . ?
O3W Fe2 O11 176.37(19) . . ?
O3W Fe2 O12 90.25(19) . . ?
O6 Fe2 O11 90.59(15) . . ?
O7 Fe2 O6 93.69(15) . . ?
O7 Fe2 O11 93.66(15) . . ?
O12 Fe2 O6 174.32(15) . . ?
O12 Fe2 O7 90.13(15) . . ?
O12 Fe2 O11 93.37(14) . . ?
O1W Fe3 O1W 180.0 . 2_577 ?
O1W Fe3 O16 88.13(15) . . ?
O1W Fe3 O16 91.87(15) . 2_577 ?
O1W Fe3 O16 91.87(15) 2_577 . ?
O1W Fe3 O16 88.13(15) 2_577 2_577 ?
O1W Fe3 O17 93.73(16) 2_577 . ?
O1W Fe3 O17 93.74(16) . 2_577 ?
O1W Fe3 O17 86.26(16) . . ?
O1W Fe3 O17 86.27(16) 2_577 2_577 ?
O16 Fe3 O16 180.0(2) 2_577 . ?
O16 Fe3 O17 90.90(15) 2_577 2_577 ?
O16 Fe3 O17 89.10(15) . 2_577 ?
O16 Fe3 O17 89.10(15) 2_577 . ?
O16 Fe3 O17 90.90(15) . . ?
O17 Fe3 O17 180.0 2_577 . ?
C1 O1 Fe1 149.7(4) . . ?
Fe3 O1W H1WA 110.1 . . ?
Fe3 O1W H1WB 109.9 . . ?
H1WA O1W H1WB 103.8 . . ?
C11 O2 Fe1 150.3(4) . . ?
Fe2 O2W H2WA 124.3 . . ?
Fe2 O2W H2WB 124.4 . . ?
H2WA O2W H2WB 104.5 . . ?
Fe2 O3W H3WA 127.4 . . ?
Fe2 O3W H3WB 128.0 . . ?
H3WA O3W H3WB 104.5 . . ?
Fe1 O4W H4WA 120.3 . . ?
Fe1 O4W H4WB 120.6 . . ?
H4WA O4W H4WB 104.5 . . ?
C46 O6 Fe2 148.2(4) . . ?
C8 O7 Fe2 147.7(4) . . ?
C49 O11 Fe2 147.6(4) . . ?
C58 O12 Fe2 148.9(4) . . ?
C75 O16 Fe3 148.2(4) . . ?
C84 O17 Fe3 149.1(4) . . ?
C1 N1 C2 112.9(5) . . ?
C1 N1 C48 121.3(5) . . ?
C2 N1 C48 125.4(5) . . ?
C1 N2 C7 111.9(5) . . ?
C1 N2 C10 122.5(4) . . ?
C10 N2 C7 125.5(5) . . ?
C8 N3 C2 111.5(5) . . ?
C8 N3 C47 124.1(5) . . ?
C47 N3 C2 124.2(5) . . ?
C8 N4 C7 111.6(5) . . ?
C8 N4 C9 123.2(5) . . ?
C9 N4 C7 124.8(5) . . ?
C10 N5 C12 124.2(5) . . ?
C11 N5 C10 123.3(5) . . ?
C11 N5 C12 112.5(5) . . ?
C11 N6 C17 112.2(5) . . ?
C11 N6 C20 121.8(5) . . ?
C17 N6 C20 125.6(5) . . ?
C12 N7 C9 124.7(5) . . ?
C18 N7 C9 122.7(5) . . ?
C18 N7 C12 111.9(5) . . ?
C18 N8 C17 113.6(5) . . ?
C18 N8 C19 122.3(5) . . ?
C19 N8 C17 124.1(5) . . ?
C21 N9 C20 122.1(5) . . ?
C21 N9 C22 112.1(5) . . ?
C22 N9 C20 125.5(5) . . ?
C21 N10 C26 111.2(5) . . ?
C21 N10 C29 123.1(5) . . ?
C29 N10 C26 125.5(5) . . ?
C19 N11 C22 126.1(5) . . ?
C27 N11 C19 121.1(5) . . ?
C27 N11 C22 112.6(5) . . ?
C27 N12 C26 112.3(5) . . ?
C27 N12 C28 121.1(5) . . ?
C28 N12 C26 126.0(4) . . ?
C29 N13 C31 124.4(4) . . ?
C30 N13 C29 122.3(5) . . ?
C30 N13 C31 113.0(4) . . ?
C30 N14 C35 112.8(4) . . ?
C30 N14 C38 122.1(5) . . ?
C35 N14 C38 125.0(5) . . ?
C31 N15 C28 124.8(4) . . ?
C36 N15 C28 122.1(4) . . ?
C36 N15 C31 113.0(4) . . ?
C36 N16 C35 111.7(4) . . ?
C36 N16 C37 121.7(4) . . ?
C37 N16 C35 125.9(4) . . ?
C39 N17 C38 121.5(5) . . ?
C39 N17 C40 112.1(5) . . ?
C40 N17 C38 126.2(5) . . ?
C39 N18 C45 112.2(5) . . ?
C39 N18 C48 121.3(5) . . ?
C48 N18 C45 126.0(5) . . ?
C40 N19 C37 125.3(4) . . ?
C46 N19 C37 122.8(5) . . ?
C46 N19 C40 111.8(4) . . ?
C46 N20 C45 112.1(4) . . ?
C46 N20 C47 122.8(5) . . ?
C47 N20 C45 125.1(5) . . ?
C49 N21 C50 111.3(5) . . ?
C49 N21 C96 122.8(5) . . ?
C96 N21 C50 125.7(4) . . ?
C49 N22 C54 111.8(4) . . ?
C49 N22 C57 123.0(4) . . ?
C57 N22 C54 125.0(4) . . ?
C50 N23 C95 126.9(5) . . ?
C55 N23 C50 112.8(5) . . ?
C55 N23 C95 120.3(5) . . ?
C55 N24 C54 112.9(5) . . ?
C55 N24 C56 121.2(5) . . ?
C56 N24 C54 126.0(5) . . ?
C58 N25 C57 122.8(4) . . ?
C58 N25 C59 112.0(4) . . ?
C59 N25 C57 125.3(4) . . ?
C58 N26 C64 111.5(4) . . ?
C58 N26 C67 122.9(4) . . ?
C64 N26 C67 125.3(4) . . ?
C59 N27 C56 124.9(4) . . ?
C65 N27 C56 122.8(5) . . ?
C65 N27 C59 111.8(4) . . ?
C64 N28 C66 124.7(4) . . ?
C65 N28 C64 112.2(4) . . ?
C65 N28 C66 122.2(4) . . ?
C67 N29 C69 126.1(4) . . ?
C68 N29 C67 121.4(4) . . ?
C68 N29 C69 111.8(4) . . ?
C68 N30 C74 111.5(4) . . ?
C68 N30 C77 122.5(5) . . ?
C77 N30 C74 125.9(4) . . ?
C66 N31 C69 124.8(4) . . ?
C75 N31 C66 121.9(5) . . ?
C75 N31 C69 113.0(4) . . ?
C75 N32 C74 111.8(4) . . ?
C75 N32 C76 122.6(5) . . ?
C76 N32 C74 125.7(4) . . ?
C77 N33 C79 125.5(5) . . ?
C78 N33 C77 122.0(5) . . ?
C78 N33 C79 112.4(5) . . ?
C78 N34 C83 113.1(5) . . ?
C78 N34 C86 121.4(5) . . ?
C86 N34 C83 125.3(5) . . ?
C79 N35 C76 125.5(5) . . ?
C84 N35 C76 122.1(5) . . ?
C84 N35 C79 112.4(5) . . ?
C84 N36 C83 111.8(5) . . ?
C84 N36 C85 122.6(5) . . ?
C85 N36 C83 124.7(5) . . ?
C86 N37 C88 125.1(5) . . ?
C87 N37 C86 122.0(5) . . ?
C87 N37 C88 112.4(5) . . ?
C87 N38 C93 112.9(5) . . ?
C87 N38 C96 121.7(5) . . ?
C93 N38 C96 125.0(5) . . ?
C88 N39 C85 125.6(5) . . ?
C94 N39 C85 121.2(5) . . ?
C94 N39 C88 112.8(5) . . ?
C94 N40 C93 112.4(5) . . ?
C94 N40 C95 122.7(5) . . ?
C95 N40 C93 124.6(5) . . ?
O1 C1 N1 125.4(5) . . ?
O1 C1 N2 125.8(5) . . ?
N1 C1 N2 108.7(5) . . ?
N1 C2 N3 113.3(4) . . ?
N1 C2 C3 115.4(5) . . ?
N1 C2 C7 103.1(4) . . ?
N3 C2 C3 114.4(5) . . ?
N3 C2 C7 103.0(4) . . ?
C3 C2 C7 105.9(5) . . ?
C2 C3 H3AA 111.5 . . ?
C2 C3 H3AB 111.5 . . ?
C2 C3 H3BC 110.9 . . ?
C2 C3 H3BD 110.9 . . ?
H3AA C3 H3AB 109.3 . . ?
H3BC C3 H3BD 108.9 . . ?
C5 C3 C2 101.2(7) . . ?
C5 C3 H3AA 111.5 . . ?
C5 C3 H3AB 111.5 . . ?
C4 C3 C2 104.3(8) . . ?
C4 C3 H3BC 110.9 . . ?
C4 C3 H3BD 110.9 . . ?
H6AA C6 H6AB 109.2 . . ?
H6BC C6 H6BD 109.1 . . ?
C7 C6 H6AA 111.4 . . ?
C7 C6 H6AB 111.4 . . ?
C7 C6 H6BC 111.1 . . ?
C7 C6 H6BD 111.1 . . ?
C7 C6 C4 103.2(8) . . ?
C5 C6 H6AA 111.4 . . ?
C5 C6 H6AB 111.4 . . ?
C5 C6 C7 102.1(7) . . ?
C4 C6 H6BC 111.1 . . ?
C4 C6 H6BD 111.1 . . ?
N2 C7 N4 113.0(5) . . ?
N2 C7 C2 103.2(4) . . ?
N2 C7 C6 114.3(5) . . ?
N4 C7 C2 103.1(4) . . ?
N4 C7 C6 115.3(5) . . ?
C6 C7 C2 106.1(5) . . ?
O7 C8 N3 125.3(5) . . ?
O7 C8 N4 124.2(6) . . ?
N4 C8 N3 110.5(5) . . ?
N4 C9 N7 114.6(4) . . ?
N4 C9 H9A 108.6 . . ?
N4 C9 H9B 108.6 . . ?
N7 C9 H9A 108.6 . . ?
N7 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
N5 C10 N2 114.4(5) . . ?
N5 C10 H10A 108.7 . . ?
N5 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O2 C11 N5 125.0(6) . . ?
O2 C11 N6 125.0(5) . . ?
N6 C11 N5 109.9(5) . . ?
N5 C12 C13 113.1(5) . . ?
N5 C12 C17 101.5(4) . . ?
N7 C12 N5 114.4(5) . . ?
N7 C12 C13 115.8(5) . . ?
N7 C12 C17 104.0(4) . . ?
C13 C12 C17 106.0(5) . . ?
C12 C13 H13C 111.0 . . ?
C12 C13 H13D 111.0 . . ?
C12 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13C C13 H13D 109.0 . . ?
H13A C13 H13B 109.1 . . ?
C15 C13 C12 103.3(7) . . ?
C15 C13 H13A 111.1 . . ?
C15 C13 H13B 111.1 . . ?
C14 C13 C12 103.8(8) . . ?
C14 C13 H13C 111.0 . . ?
C14 C13 H13D 111.0 . . ?
H16C C16 H16D 109.2 . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 H16C 111.3 . . ?
C17 C16 H16D 111.3 . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C17 C16 C15 104.2(7) . . ?
C17 C16 C14 102.2(8) . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C14 C16 H16C 111.3 . . ?
C14 C16 H16D 111.3 . . ?
N6 C17 N8 114.6(5) . . ?
N6 C17 C12 103.6(5) . . ?
N6 C17 C16 114.4(5) . . ?
N8 C17 C12 101.2(4) . . ?
N8 C17 C16 115.0(5) . . ?
C16 C17 C12 106.0(5) . . ?
O8 C18 N7 124.8(6) . . ?
O8 C18 N8 126.2(6) . . ?
N8 C18 N7 109.0(5) . . ?
N8 C19 H19A 108.7 . . ?
N8 C19 H19B 108.7 . . ?
N11 C19 N8 114.2(5) . . ?
N11 C19 H19A 108.7 . . ?
N11 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N6 C20 N9 113.8(4) . . ?
N6 C20 H20A 108.8 . . ?
N6 C20 H20B 108.8 . . ?
N9 C20 H20A 108.8 . . ?
N9 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
O3 C21 N9 125.9(6) . . ?
O3 C21 N10 124.6(5) . . ?
N9 C21 N10 109.5(5) . . ?
N9 C22 N11 114.2(5) . . ?
N9 C22 C23 112.8(5) . . ?
N9 C22 C26 103.4(4) . . ?
N11 C22 C23 115.4(5) . . ?
N11 C22 C26 103.4(4) . . ?
C23 C22 C26 106.0(5) . . ?
C22 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 C22 102.7(5) . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 C23 104.2(5) . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 C24 102.5(5) . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
N10 C26 N12 113.0(4) . . ?
N10 C26 C22 103.6(4) . . ?
N10 C26 C25 112.9(5) . . ?
N12 C26 C22 103.4(4) . . ?
N12 C26 C25 115.3(5) . . ?
C25 C26 C22 107.2(5) . . ?
O9 C27 N11 126.6(5) . . ?
O9 C27 N12 125.5(6) . . ?
N12 C27 N11 107.8(5) . . ?
N12 C28 N15 114.2(4) . . ?
N12 C28 H28A 108.7 . . ?
N12 C28 H28B 108.7 . . ?
N15 C28 H28A 108.7 . . ?
N15 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N10 C29 N13 115.3(4) . . ?
N10 C29 H29A 108.5 . . ?
N10 C29 H29B 108.5 . . ?
N13 C29 H29A 108.5 . . ?
N13 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
O4 C30 N13 125.0(5) . . ?
O4 C30 N14 126.5(5) . . ?
N13 C30 N14 108.6(5) . . ?
N13 C31 C32 113.3(4) . . ?
N13 C31 C35 102.0(4) . . ?
N15 C31 N13 114.9(4) . . ?
N15 C31 C32 115.7(4) . . ?
N15 C31 C35 102.7(4) . . ?
C32 C31 C35 106.0(4) . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C31 C32 C33 103.2(4) . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 C32 103.5(5) . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C33 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C33 C34 C35 102.6(5) . . ?
H34A C34 H34B 109.2 . . ?
C35 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
N14 C35 N16 114.1(4) . . ?
N14 C35 C31 103.4(4) . . ?
N14 C35 C34 112.9(5) . . ?
N16 C35 C31 103.2(4) . . ?
N16 C35 C34 116.4(4) . . ?
C34 C35 C31 105.0(4) . . ?
O10 C36 N15 125.8(5) . . ?
O10 C36 N16 124.9(5) . . ?
N15 C36 N16 109.2(4) . . ?
N16 C37 N19 114.0(4) . . ?
N16 C37 H37A 108.7 . . ?
N16 C37 H37B 108.7 . . ?
N19 C37 H37A 108.7 . . ?
N19 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
N14 C38 N17 113.5(4) . . ?
N14 C38 H38A 108.9 . . ?
N14 C38 H38B 108.9 . . ?
N17 C38 H38A 108.9 . . ?
N17 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O5 C39 N17 125.7(5) . . ?
O5 C39 N18 125.6(6) . . ?
N17 C39 N18 108.6(5) . . ?
N17 C40 N19 113.7(4) . . ?
N17 C40 C41 115.1(5) . . ?
N17 C40 C45 103.6(4) . . ?
N19 C40 C41 113.3(5) . . ?
N19 C40 C45 103.5(4) . . ?
C41 C40 C45 106.1(5) . . ?
C40 C41 H41C 111.1 . . ?
C40 C41 H41D 111.1 . . ?
C40 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41C C41 H41D 109.1 . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 C40 104.3(9) . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C43 C41 C40 103.2(6) . . ?
C43 C41 H41C 111.1 . . ?
C43 C41 H41D 111.1 . . ?
H44C C44 H44D 109.0 . . ?
H44A C44 H44B 108.9 . . ?
C45 C44 H44C 111.1 . . ?
C45 C44 H44D 111.1 . . ?
C45 C44 H44A 110.8 . . ?
C45 C44 H44B 110.8 . . ?
C45 C44 C42 104.6(9) . . ?
C42 C44 H44A 110.8 . . ?
C42 C44 H44B 110.8 . . ?
C43 C44 H44C 111.1 . . ?
C43 C44 H44D 111.1 . . ?
C43 C44 C45 103.4(6) . . ?
N18 C45 N20 114.1(5) . . ?
N18 C45 C40 103.3(4) . . ?
N18 C45 C44 114.7(5) . . ?
N20 C45 C40 103.5(4) . . ?
N20 C45 C44 113.6(5) . . ?
C44 C45 C40 106.0(5) . . ?
O6 C46 N19 124.8(5) . . ?
O6 C46 N20 126.1(5) . . ?
N20 C46 N19 109.0(5) . . ?
N3 C47 H47A 108.8 . . ?
N3 C47 H47B 108.8 . . ?
N20 C47 N3 113.8(4) . . ?
N20 C47 H47A 108.8 . . ?
N20 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
N1 C48 H48A 108.7 . . ?
N1 C48 H48B 108.7 . . ?
N18 C48 N1 114.2(5) . . ?
N18 C48 H48A 108.7 . . ?
N18 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
O11 C49 N21 124.0(5) . . ?
O11 C49 N22 126.2(5) . . ?
N22 C49 N21 109.8(5) . . ?
N21 C50 C51 114.0(5) . . ?
N21 C50 C54 102.8(4) . . ?
N23 C50 N21 114.3(5) . . ?
N23 C50 C51 113.4(5) . . ?
N23 C50 C54 103.9(4) . . ?
C51 C50 C54 106.8(5) . . ?
C50 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C52 C51 C50 102.1(5) . . ?
C52 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
C51 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C53 C52 C51 105.9(5) . . ?
C53 C52 H52A 110.6 . . ?
C53 C52 H52B 110.6 . . ?
C52 C53 H53A 111.1 . . ?
C52 C53 H53B 111.1 . . ?
C52 C53 C54 103.2(5) . . ?
H53A C53 H53B 109.1 . . ?
C54 C53 H53A 111.1 . . ?
C54 C53 H53B 111.1 . . ?
N22 C54 C50 104.1(4) . . ?
N22 C54 C53 114.9(5) . . ?
N24 C54 N22 114.5(4) . . ?
N24 C54 C50 102.5(4) . . ?
N24 C54 C53 113.6(5) . . ?
C53 C54 C50 105.5(4) . . ?
O19 C55 N23 126.0(6) . . ?
O19 C55 N24 126.1(6) . . ?
N23 C55 N24 107.9(5) . . ?
N24 C56 N27 113.7(4) . . ?
N24 C56 H56A 108.8 . . ?
N24 C56 H56B 108.8 . . ?
N27 C56 H56A 108.8 . . ?
N27 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N22 C57 N25 114.1(4) . . ?
N22 C57 H57A 108.7 . . ?
N22 C57 H57B 108.7 . . ?
N25 C57 H57A 108.7 . . ?
N25 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
O12 C58 N25 125.7(5) . . ?
O12 C58 N26 124.7(5) . . ?
N26 C58 N25 109.6(5) . . ?
N25 C59 N27 113.8(4) . . ?
N25 C59 C60 113.3(4) . . ?
N25 C59 C64 103.5(4) . . ?
N27 C59 C60 115.1(5) . . ?
N27 C59 C64 103.6(4) . . ?
C60 C59 C64 106.1(5) . . ?
C59 C60 H60A 111.0 . . ?
C59 C60 H60B 111.0 . . ?
C59 C60 H60C 111.0 . . ?
C59 C60 H60D 111.0 . . ?
H60A C60 H60B 109.0 . . ?
H60C C60 H60D 109.0 . . ?
C61 C60 C59 103.7(6) . . ?
C61 C60 H60A 111.0 . . ?
C61 C60 H60B 111.0 . . ?
C62 C60 C59 104.0(9) . . ?
C62 C60 H60C 111.0 . . ?
C62 C60 H60D 111.0 . . ?
H63A C63 H63B 109.2 . . ?
H63C C63 H63D 108.8 . . ?
C64 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
C64 C63 H63C 110.8 . . ?
C64 C63 H63D 110.8 . . ?
C64 C63 C61 102.5(6) . . ?
C61 C63 H63A 111.3 . . ?
C61 C63 H63B 111.3 . . ?
C62 C63 H63C 110.8 . . ?
C62 C63 H63D 110.8 . . ?
C62 C63 C64 105.0(9) . . ?
N26 C64 N28 112.8(4) . . ?
N26 C64 C59 103.4(4) . . ?
N26 C64 C63 114.9(5) . . ?
N28 C64 C59 102.8(4) . . ?
N28 C64 C63 114.9(5) . . ?
C63 C64 C59 106.3(4) . . ?
O20 C65 N27 125.2(5) . . ?
O20 C65 N28 125.4(5) . . ?
N28 C65 N27 109.4(5) . . ?
N28 C66 H66A 108.7 . . ?
N28 C66 H66B 108.7 . . ?
N31 C66 N28 114.2(4) . . ?
N31 C66 H66A 108.7 . . ?
N31 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N26 C67 H67A 108.7 . . ?
N26 C67 H67B 108.7 . . ?
N29 C67 N26 114.1(4) . . ?
N29 C67 H67A 108.7 . . ?
N29 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
O13 C68 N29 125.4(5) . . ?
O13 C68 N30 125.1(5) . . ?
N29 C68 N30 109.5(5) . . ?
N29 C69 N31 113.7(4) . . ?
N29 C69 C70 114.8(5) . . ?
N29 C69 C74 103.8(4) . . ?
N31 C69 C70 114.2(5) . . ?
N31 C69 C74 102.8(4) . . ?
C70 C69 C74 105.9(4) . . ?
C69 C70 H70C 111.2 . . ?
C69 C70 H70D 111.2 . . ?
C69 C70 H70A 111.2 . . ?
C69 C70 H70B 111.2 . . ?
C69 C70 C72 103.0(6) . . ?
H70C C70 H70D 109.1 . . ?
H70A C70 H70B 109.1 . . ?
C71 C70 C69 102.9(8) . . ?
C71 C70 H70A 111.2 . . ?
C71 C70 H70B 111.2 . . ?
C72 C70 H70C 111.2 . . ?
C72 C70 H70D 111.2 . . ?
H73C C73 H73D 108.9 . . ?
H73A C73 H73B 108.9 . . ?
C74 C73 H73C 110.9 . . ?
C74 C73 H73D 110.9 . . ?
C74 C73 H73A 110.9 . . ?
C74 C73 H73B 110.9 . . ?
C71 C73 H73A 110.9 . . ?
C71 C73 H73B 110.9 . . ?
C71 C73 C74 104.5(7) . . ?
C72 C73 H73C 110.9 . . ?
C72 C73 H73D 110.9 . . ?
C72 C73 C74 104.3(7) . . ?
N30 C74 C69 103.4(4) . . ?
N30 C74 C73 114.8(5) . . ?
N32 C74 N30 114.1(4) . . ?
N32 C74 C69 103.9(4) . . ?
N32 C74 C73 113.2(5) . . ?
C73 C74 C69 106.0(5) . . ?
O16 C75 N31 125.0(5) . . ?
O16 C75 N32 126.5(5) . . ?
N31 C75 N32 108.5(5) . . ?
N32 C76 N35 113.4(4) . . ?
N32 C76 H76A 108.9 . . ?
N32 C76 H76B 108.9 . . ?
N35 C76 H76A 108.9 . . ?
N35 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
N30 C77 N33 115.8(4) . . ?
N30 C77 H77A 108.3 . . ?
N30 C77 H77B 108.3 . . ?
N33 C77 H77A 108.3 . . ?
N33 C77 H77B 108.3 . . ?
H77A C77 H77B 107.4 . . ?
O14 C78 N33 125.5(5) . . ?
O14 C78 N34 126.1(5) . . ?
N34 C78 N33 108.2(5) . . ?
N33 C79 C80 112.9(5) . . ?
N33 C79 C83 102.9(4) . . ?
N35 C79 N33 114.8(4) . . ?
N35 C79 C80 115.4(5) . . ?
N35 C79 C83 102.8(5) . . ?
C80 C79 C83 106.2(5) . . ?
C79 C80 H80A 111.1 . . ?
C79 C80 H80B 111.1 . . ?
C79 C80 C81 103.2(5) . . ?
H80A C80 H80B 109.1 . . ?
C81 C80 H80A 111.1 . . ?
C81 C80 H80B 111.1 . . ?
C80 C81 H81A 111.0 . . ?
C80 C81 H81B 111.0 . . ?
C80 C81 C82 103.8(6) . . ?
H81A C81 H81B 109.0 . . ?
C82 C81 H81A 111.0 . . ?
C82 C81 H81B 111.0 . . ?
C81 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
H82A C82 H82B 109.2 . . ?
C83 C82 C81 102.1(5) . . ?
C83 C82 H82A 111.4 . . ?
C83 C82 H82B 111.4 . . ?
N34 C83 N36 114.5(5) . . ?
N34 C83 C79 103.2(5) . . ?
N34 C83 C82 113.4(5) . . ?
N36 C83 C79 103.0(4) . . ?
N36 C83 C82 115.2(5) . . ?
C82 C83 C79 105.8(5) . . ?
O17 C84 N35 126.1(5) . . ?
O17 C84 N36 124.0(5) . . ?
N36 C84 N35 109.8(5) . . ?
N36 C85 N39 113.7(5) . . ?
N36 C85 H85A 108.8 . . ?
N36 C85 H85B 108.8 . . ?
N39 C85 H85A 108.8 . . ?
N39 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
N34 C86 H86A 108.7 . . ?
N34 C86 H86B 108.7 . . ?
N37 C86 N34 114.4(4) . . ?
N37 C86 H86A 108.7 . . ?
N37 C86 H86B 108.7 . . ?
H86A C86 H86B 107.6 . . ?
O15 C87 N37 125.0(6) . . ?
O15 C87 N38 126.8(6) . . ?
N38 C87 N37 108.2(5) . . ?
N37 C88 C89 114.4(5) . . ?
N37 C88 C93 102.8(4) . . ?
N39 C88 N37 114.1(5) . . ?
N39 C88 C89 115.1(5) . . ?
N39 C88 C93 103.5(5) . . ?
C89 C88 C93 105.0(5) . . ?
C88 C89 H89C 110.8 . . ?
C88 C89 H89D 110.8 . . ?
C88 C89 H89A 110.7 . . ?
C88 C89 H89B 110.7 . . ?
H89C C89 H89D 108.9 . . ?
H89A C89 H89B 108.8 . . ?
C90 C89 C88 105.1(8) . . ?
C90 C89 H89A 110.7 . . ?
C90 C89 H89B 110.7 . . ?
C91 C89 C88 104.7(7) . . ?
C91 C89 H89C 110.8 . . ?
C91 C89 H89D 110.8 . . ?
H92C C92 H92D 109.0 . . ?
H92A C92 H92B 109.0 . . ?
C93 C92 H92C 111.0 . . ?
C93 C92 H92D 111.0 . . ?
C93 C92 H92A 111.0 . . ?
C93 C92 H92B 111.0 . . ?
C90 C92 H92A 111.0 . . ?
C90 C92 H92B 111.0 . . ?
C90 C92 C93 103.8(7) . . ?
C91 C92 H92C 111.0 . . ?
C91 C92 H92D 111.0 . . ?
C91 C92 C93 103.7(7) . . ?
N38 C93 N40 113.6(5) . . ?
N38 C93 C88 103.4(5) . . ?
N38 C93 C92 114.9(5) . . ?
N40 C93 C88 102.4(4) . . ?
N40 C93 C92 114.2(5) . . ?
C92 C93 C88 106.5(5) . . ?
O18 C94 N39 125.9(6) . . ?
O18 C94 N40 125.4(6) . . ?
N39 C94 N40 108.7(5) . . ?
N23 C95 H95A 108.7 . . ?
N23 C95 H95B 108.7 . . ?
N40 C95 N23 114.1(5) . . ?
N40 C95 H95A 108.7 . . ?
N40 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
N21 C96 N38 114.4(4) . . ?
N21 C96 H96A 108.7 . . ?
N21 C96 H96B 108.7 . . ?
N38 C96 H96A 108.7 . . ?
N38 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C3 C5 H5A 110.0 . . ?
C3 C5 H5B 110.0 . . ?
C6 C5 C3 108.4(10) . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C13 C15 C16 104.9(10) . . ?
C13 C15 H15A 110.8 . . ?
C13 C15 H15B 110.8 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.8 . . ?
C41 C42 C44 103.9(15) . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C44 C42 H42A 111.0 . . ?
C44 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C60 C61 C63 103.4(8) . . ?
C60 C61 H61A 111.1 . . ?
C60 C61 H61B 111.1 . . ?
C63 C61 H61A 111.1 . . ?
C63 C61 H61B 111.1 . . ?
H61A C61 H61B 109.0 . . ?
C70 C71 H71A 110.4 . . ?
C70 C71 H71B 110.4 . . ?
C73 C71 C70 106.7(12) . . ?
C73 C71 H71A 110.4 . . ?
C73 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C89 C90 C92 105.3(10) . . ?
C89 C90 H90A 110.7 . . ?
C89 C90 H90B 110.7 . . ?
C92 C90 H90A 110.7 . . ?
C92 C90 H90B 110.7 . . ?
H90A C90 H90B 108.8 . . ?
C3 C4 C6 105.7(11) . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C6 C4 H4A 110.6 . . ?
C6 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C13 C14 C16 105.7(11) . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C16 C14 H14A 110.6 . . ?
C16 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C41 C43 H43A 110.6 . . ?
C41 C43 H43B 110.6 . . ?
C44 C43 C41 105.8(9) . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
C60 C62 H62A 109.1 . . ?
C60 C62 H62B 109.1 . . ?
C63 C62 C60 112.4(14) . . ?
C63 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
C70 C72 H72A 111.6 . . ?
C70 C72 H72B 111.6 . . ?
C73 C72 C70 100.9(8) . . ?
C73 C72 H72A 111.6 . . ?
C73 C72 H72B 111.6 . . ?
H72A C72 H72B 109.4 . . ?
C89 C91 C92 104.7(9) . . ?
C89 C91 H91A 110.8 . . ?
C89 C91 H91B 110.8 . . ?
C92 C91 H91A 110.8 . . ?
C92 C91 H91B 110.8 . . ?
H91A C91 H91B 108.9 . . ?
O33 Cl1 O35 107.3(5) . . ?
O33 Cl1 O36 108.7(5) . . ?
O34 Cl1 O33 114.5(8) . . ?
O34 Cl1 O35 109.6(8) . . ?
O34 Cl1 O36 104.6(8) . . ?
O35 Cl1 O36 112.3(5) . . ?
O30B Cl2B O29B 122.0(19) . . ?
O30B Cl2B O31B 108.8(9) . . ?
O30B Cl2B O32B 108.0(9) . . ?
O31B Cl2B O29B 104.8(8) . . ?
O32B Cl2B O29B 107.1(9) . . ?
O32B Cl2B O31B 105.0(9) . . ?
O25 Cl3 O26 112.0(7) . . ?
O25 Cl3 O27 114.7(9) . . ?
O25 Cl3 O28 103.3(10) . . ?
O26 Cl3 O28 113.1(11) . . ?
O27 Cl3 O26 111.0(9) . . ?
O27 Cl3 O28 102.1(11) . . ?
O24 Cl4 O21 99.7(14) . . ?
O23 Cl4 O24 107.4(12) . . ?
O23 Cl4 O21 110.8(12) . . ?
O23 Cl4 O22 104.7(16) . . ?
O22 Cl4 O24 117.1(14) . . ?
O22 Cl4 O21 117.0(13) . . ?
O37 Cl4 O39 109.1(16) . . ?
O37 Cl4 O40 105(2) . . ?
O37 Cl4 O38 109.8(17) . . ?
O40 Cl4 O39 124.9(14) . . ?
O40 Cl4 O38 99.9(16) . . ?
O38 Cl4 O39 107.4(16) . . ?
O29A Cl2A O30A 106.5(8) . . ?
O31A Cl2A O29A 109.3(9) . . ?
O31A Cl2A O30A 109.2(9) . . ?
O31A Cl2A O32A 114.4(8) . . ?
O32A Cl2A O29A 110.3(8) . . ?
O32A Cl2A O30A 106.8(8) . . ?

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
Fe1 O1 C1 N1 -158.0(5) . . . . ?
Fe1 O1 C1 N2 24.7(11) . . . . ?
Fe1 O2 C11 N5 -28.4(12) . . . . ?
Fe1 O2 C11 N6 153.8(6) . . . . ?
Fe2 O6 C46 N19 153.8(5) . . . . ?
Fe2 O6 C46 N20 -29.0(10) . . . . ?
Fe2 O7 C8 N3 28.1(10) . . . . ?
Fe2 O7 C8 N4 -153.1(5) . . . . ?
Fe2 O11 C49 N21 -152.1(5) . . . . ?
Fe2 O11 C49 N22 29.6(10) . . . . ?
Fe2 O12 C58 N25 -30.7(10) . . . . ?
Fe2 O12 C58 N26 149.9(5) . . . . ?
Fe3 O16 C75 N31 158.5(5) . . . . ?
Fe3 O16 C75 N32 -23.2(10) . . . . ?
Fe3 O17 C84 N35 21.0(11) . . . . ?
Fe3 O17 C84 N36 -160.9(5) . . . . ?
N1 C2 C3 C5 -92.1(9) . . . . ?
N1 C2 C3 C4 -138.3(10) . . . . ?
N1 C2 C7 N2 3.0(5) . . . . ?
N1 C2 C7 N4 -114.8(4) . . . . ?
N1 C2 C7 C6 123.6(5) . . . . ?
N3 C2 C3 C5 133.8(8) . . . . ?
N3 C2 C3 C4 87.6(10) . . . . ?
N3 C2 C7 N2 121.1(4) . . . . ?
N3 C2 C7 N4 3.3(5) . . . . ?
N3 C2 C7 C6 -118.4(5) . . . . ?
N5 C12 C13 C15 -85.5(9) . . . . ?
N5 C12 C13 C14 -132.7(10) . . . . ?
N5 C12 C17 N6 -4.6(5) . . . . ?
N5 C12 C17 N8 -123.5(4) . . . . ?
N5 C12 C17 C16 116.1(5) . . . . ?
N7 C12 C13 C15 139.6(9) . . . . ?
N7 C12 C13 C14 92.4(10) . . . . ?
N7 C12 C17 N6 114.5(5) . . . . ?
N7 C12 C17 N8 -4.5(5) . . . . ?
N7 C12 C17 C16 -124.8(5) . . . . ?
N9 C22 C23 C24 -89.3(6) . . . . ?
N9 C22 C26 N10 0.9(5) . . . . ?
N9 C22 C26 N12 -117.2(4) . . . . ?
N9 C22 C26 C25 120.5(5) . . . . ?
N11 C22 C23 C24 136.9(5) . . . . ?
N11 C22 C26 N10 120.2(4) . . . . ?
N11 C22 C26 N12 2.1(5) . . . . ?
N11 C22 C26 C25 -120.2(5) . . . . ?
N13 C31 C32 C33 -86.5(5) . . . . ?
N13 C31 C35 N14 1.8(5) . . . . ?
N13 C31 C35 N16 -117.3(4) . . . . ?
N13 C31 C35 C34 120.3(4) . . . . ?
N15 C31 C32 C33 137.7(5) . . . . ?
N15 C31 C35 N14 121.0(4) . . . . ?
N15 C31 C35 N16 2.0(5) . . . . ?
N15 C31 C35 C34 -120.4(5) . . . . ?
N17 C40 C41 C42 -87.7(13) . . . . ?
N17 C40 C41 C43 -133.6(8) . . . . ?
N17 C40 C45 N18 -3.0(5) . . . . ?
N17 C40 C45 N20 -122.2(4) . . . . ?
N17 C40 C45 C44 117.9(5) . . . . ?
N19 C40 C41 C42 139.1(13) . . . . ?
N19 C40 C41 C43 93.2(8) . . . . ?
N19 C40 C45 N18 115.9(4) . . . . ?
N19 C40 C45 N20 -3.3(5) . . . . ?
N19 C40 C45 C44 -123.2(5) . . . . ?
N21 C50 C51 C52 -137.2(5) . . . . ?
N21 C50 C54 N22 0.2(5) . . . . ?
N21 C50 C54 N24 -119.4(4) . . . . ?
N21 C50 C54 C53 121.5(4) . . . . ?
N23 C50 C51 C52 89.6(6) . . . . ?
N23 C50 C54 N22 119.6(4) . . . . ?
N23 C50 C54 N24 0.1(5) . . . . ?
N23 C50 C54 C53 -119.0(5) . . . . ?
N25 C59 C60 C61 -87.5(7) . . . . ?
N25 C59 C60 C62 -127.1(12) . . . . ?
N25 C59 C64 N26 -1.7(5) . . . . ?
N25 C59 C64 N28 -119.2(4) . . . . ?
N25 C59 C64 C63 119.7(5) . . . . ?
N27 C59 C60 C61 139.2(7) . . . . ?
N27 C59 C60 C62 99.6(12) . . . . ?
N27 C59 C64 N26 117.2(4) . . . . ?
N27 C59 C64 N28 -0.3(5) . . . . ?
N27 C59 C64 C63 -121.4(5) . . . . ?
N29 C69 C70 C71 -92.3(10) . . . . ?
N29 C69 C70 C72 -139.4(7) . . . . ?
N29 C69 C74 N30 -0.2(5) . . . . ?
N29 C69 C74 N32 -119.6(4) . . . . ?
N29 C69 C74 C73 120.8(5) . . . . ?
N31 C69 C70 C71 133.9(10) . . . . ?
N31 C69 C70 C72 86.8(7) . . . . ?
N31 C69 C74 N30 118.4(4) . . . . ?
N31 C69 C74 N32 -1.0(5) . . . . ?
N31 C69 C74 C73 -120.6(5) . . . . ?
N33 C79 C80 C81 -88.2(7) . . . . ?
N33 C79 C83 N34 1.5(5) . . . . ?
N33 C79 C83 N36 -117.9(4) . . . . ?
N33 C79 C83 C82 120.8(5) . . . . ?
N35 C79 C80 C81 137.1(6) . . . . ?
N35 C79 C83 N34 121.1(5) . . . . ?
N35 C79 C83 N36 1.7(5) . . . . ?
N35 C79 C83 C82 -119.6(5) . . . . ?
N37 C88 C89 C90 -89.2(10) . . . . ?
N37 C88 C89 C91 -134.9(8) . . . . ?
N37 C88 C93 N38 -1.7(5) . . . . ?
N37 C88 C93 N40 -120.0(4) . . . . ?
N37 C88 C93 C92 119.7(5) . . . . ?
N39 C88 C89 C90 135.9(9) . . . . ?
N39 C88 C89 C91 90.1(9) . . . . ?
N39 C88 C93 N38 117.3(5) . . . . ?
N39 C88 C93 N40 -1.0(5) . . . . ?
N39 C88 C93 C92 -121.3(5) . . . . ?
C1 N1 C2 N3 -115.1(5) . . . . ?
C1 N1 C2 C3 110.3(6) . . . . ?
C1 N1 C2 C7 -4.6(6) . . . . ?
C1 N1 C48 N18 99.9(6) . . . . ?
C1 N2 C7 N4 109.9(5) . . . . ?
C1 N2 C7 C2 -0.8(6) . . . . ?
C1 N2 C7 C6 -115.6(6) . . . . ?
C1 N2 C10 N5 -92.2(6) . . . . ?
C2 N1 C1 O1 -173.4(5) . . . . ?
C2 N1 C1 N2 4.3(6) . . . . ?
C2 N1 C48 N18 -88.0(6) . . . . ?
C2 N3 C8 O7 175.4(5) . . . . ?
C2 N3 C8 N4 -3.6(6) . . . . ?
C2 N3 C47 N20 90.8(6) . . . . ?
C2 C3 C5 C6 -39.0(12) . . . . ?
C2 C3 C4 C6 38.1(13) . . . . ?
C3 C2 C7 N2 -118.5(5) . . . . ?
C3 C2 C7 N4 123.7(5) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
C7 N2 C1 O1 175.7(5) . . . . ?
C7 N2 C1 N1 -2.0(6) . . . . ?
C7 N2 C10 N5 92.1(6) . . . . ?
C7 N4 C8 O7 -173.0(5) . . . . ?
C7 N4 C8 N3 6.0(6) . . . . ?
C7 N4 C9 N7 -87.5(6) . . . . ?
C7 C2 C3 C5 21.1(9) . . . . ?
C7 C2 C3 C4 -25.1(10) . . . . ?
C7 C6 C5 C3 40.7(12) . . . . ?
C7 C6 C4 C3 -36.8(13) . . . . ?
C8 N3 C2 N1 110.6(5) . . . . ?
C8 N3 C2 C3 -114.4(6) . . . . ?
C8 N3 C2 C7 0.0(5) . . . . ?
C8 N3 C47 N20 -93.8(6) . . . . ?
C8 N4 C7 N2 -116.4(5) . . . . ?
C8 N4 C7 C2 -5.7(5) . . . . ?
C8 N4 C7 C6 109.5(6) . . . . ?
C8 N4 C9 N7 100.0(6) . . . . ?
C9 N4 C7 N2 70.3(7) . . . . ?
C9 N4 C7 C2 -179.0(5) . . . . ?
C9 N4 C7 C6 -63.8(7) . . . . ?
C9 N4 C8 O7 0.4(8) . . . . ?
C9 N4 C8 N3 179.4(4) . . . . ?
C9 N7 C12 N5 -73.7(7) . . . . ?
C9 N7 C12 C13 60.6(8) . . . . ?
C9 N7 C12 C17 176.5(5) . . . . ?
C9 N7 C18 O8 2.4(9) . . . . ?
C9 N7 C18 N8 -175.7(5) . . . . ?
C10 N2 C1 O1 -0.6(9) . . . . ?
C10 N2 C1 N1 -178.2(5) . . . . ?
C10 N2 C7 N4 -74.0(7) . . . . ?
C10 N2 C7 C2 175.3(5) . . . . ?
C10 N2 C7 C6 60.5(8) . . . . ?
C10 N5 C11 O2 2.7(9) . . . . ?
C10 N5 C11 N6 -179.2(5) . . . . ?
C10 N5 C12 N7 70.7(7) . . . . ?
C10 N5 C12 C13 -64.8(7) . . . . ?
C10 N5 C12 C17 -177.9(5) . . . . ?
C11 N5 C10 N2 91.6(6) . . . . ?
C11 N5 C12 N7 -108.2(6) . . . . ?
C11 N5 C12 C13 116.3(6) . . . . ?
C11 N5 C12 C17 3.2(6) . . . . ?
C11 N6 C17 N8 114.2(6) . . . . ?
C11 N6 C17 C12 4.9(6) . . . . ?
C11 N6 C17 C16 -110.0(6) . . . . ?
C11 N6 C20 N9 -99.7(6) . . . . ?
C12 N5 C10 N2 -87.1(6) . . . . ?
C12 N5 C11 O2 -178.4(5) . . . . ?
C12 N5 C11 N6 -0.3(6) . . . . ?
C12 N7 C9 N4 90.7(6) . . . . ?
C12 N7 C18 O8 173.2(5) . . . . ?
C12 N7 C18 N8 -5.0(6) . . . . ?
C12 C13 C15 C16 -38.8(11) . . . . ?
C12 C13 C14 C16 38.7(13) . . . . ?
C13 C12 C17 N6 -123.0(5) . . . . ?
C13 C12 C17 N8 118.1(5) . . . . ?
C13 C12 C17 C16 -2.2(6) . . . . ?
C17 N6 C11 O2 174.9(5) . . . . ?
C17 N6 C11 N5 -3.2(6) . . . . ?
C17 N6 C20 N9 88.3(7) . . . . ?
C17 N8 C18 O8 -176.5(5) . . . . ?
C17 N8 C18 N7 1.7(7) . . . . ?
C17 N8 C19 N11 -88.0(7) . . . . ?
C17 C12 C13 C15 24.9(9) . . . . ?
C17 C12 C13 C14 -22.3(10) . . . . ?
C17 C16 C15 C13 37.6(11) . . . . ?
C17 C16 C14 C13 -39.9(14) . . . . ?
C18 N7 C9 N4 -99.7(6) . . . . ?
C18 N7 C12 N5 115.8(5) . . . . ?
C18 N7 C12 C13 -109.9(6) . . . . ?
C18 N7 C12 C17 5.9(6) . . . . ?
C18 N8 C17 N6 -108.8(6) . . . . ?
C18 N8 C17 C12 1.9(6) . . . . ?
C18 N8 C17 C16 115.6(6) . . . . ?
C18 N8 C19 N11 93.3(6) . . . . ?
C19 N8 C17 N6 72.4(7) . . . . ?
C19 N8 C17 C12 -176.9(5) . . . . ?
C19 N8 C17 C16 -63.1(7) . . . . ?
C19 N8 C18 O8 2.3(9) . . . . ?
C19 N8 C18 N7 -179.6(5) . . . . ?
C19 N11 C22 N9 -71.6(7) . . . . ?
C19 N11 C22 C23 61.5(7) . . . . ?
C19 N11 C22 C26 176.8(5) . . . . ?
C19 N11 C27 O9 -0.4(9) . . . . ?
C19 N11 C27 N12 179.3(5) . . . . ?
C20 N6 C11 O2 2.0(9) . . . . ?
C20 N6 C11 N5 -176.1(5) . . . . ?
C20 N6 C17 N8 -73.1(7) . . . . ?
C20 N6 C17 C12 177.6(5) . . . . ?
C20 N6 C17 C16 62.7(7) . . . . ?
C20 N9 C21 O3 -0.5(9) . . . . ?
C20 N9 C21 N10 178.1(5) . . . . ?
C20 N9 C22 N11 71.8(7) . . . . ?
C20 N9 C22 C23 -62.5(7) . . . . ?
C20 N9 C22 C26 -176.6(5) . . . . ?
C21 N9 C20 N6 99.1(6) . . . . ?
C21 N9 C22 N11 -114.8(5) . . . . ?
C21 N9 C22 C23 110.9(5) . . . . ?
C21 N9 C22 C26 -3.2(6) . . . . ?
C21 N10 C26 N12 112.8(5) . . . . ?
C21 N10 C26 C22 1.6(5) . . . . ?
C21 N10 C26 C25 -114.0(5) . . . . ?
C21 N10 C29 N13 -95.8(6) . . . . ?
C22 N9 C20 N6 -88.2(6) . . . . ?
C22 N9 C21 O3 -174.1(5) . . . . ?
C22 N9 C21 N10 4.4(6) . . . . ?
C22 N11 C19 N8 88.4(7) . . . . ?
C22 N11 C27 O9 174.7(5) . . . . ?
C22 N11 C27 N12 -5.6(6) . . . . ?
C22 C23 C24 C25 -39.7(7) . . . . ?
C23 C22 C26 N10 -118.0(5) . . . . ?
C23 C22 C26 N12 123.9(5) . . . . ?
C23 C22 C26 C25 1.6(6) . . . . ?
C23 C24 C25 C26 40.7(6) . . . . ?
C24 C25 C26 N10 87.7(6) . . . . ?
C24 C25 C26 N12 -140.3(5) . . . . ?
C24 C25 C26 C22 -25.8(6) . . . . ?
C26 N10 C21 O3 174.8(5) . . . . ?
C26 N10 C21 N9 -3.7(6) . . . . ?
C26 N10 C29 N13 88.8(6) . . . . ?
C26 N12 C27 O9 -173.2(5) . . . . ?
C26 N12 C27 N11 7.1(6) . . . . ?
C26 N12 C28 N15 -89.4(6) . . . . ?
C26 C22 C23 C24 23.1(6) . . . . ?
C27 N11 C19 N8 -97.2(6) . . . . ?
C27 N11 C22 N9 113.6(5) . . . . ?
C27 N11 C22 C23 -113.3(6) . . . . ?
C27 N11 C22 C26 2.0(6) . . . . ?
C27 N12 C26 N10 -117.0(5) . . . . ?
C27 N12 C26 C22 -5.7(6) . . . . ?
C27 N12 C26 C25 111.0(5) . . . . ?
C27 N12 C28 N15 100.8(6) . . . . ?
C28 N12 C26 N10 72.4(7) . . . . ?
C28 N12 C26 C22 -176.3(5) . . . . ?
C28 N12 C26 C25 -59.5(7) . . . . ?
C28 N12 C27 O9 -2.1(8) . . . . ?
C28 N12 C27 N11 178.2(5) . . . . ?
C28 N15 C31 N13 -72.5(6) . . . . ?
C28 N15 C31 C32 62.6(7) . . . . ?
C28 N15 C31 C35 177.6(5) . . . . ?
C28 N15 C36 O10 -2.7(8) . . . . ?
C28 N15 C36 N16 179.8(4) . . . . ?
C29 N10 C21 O3 -1.1(8) . . . . ?
C29 N10 C21 N9 -179.7(4) . . . . ?
C29 N10 C26 N12 -71.4(6) . . . . ?
C29 N10 C26 C22 177.4(5) . . . . ?
C29 N10 C26 C25 61.8(7) . . . . ?
C29 N13 C30 O4 1.2(8) . . . . ?
C29 N13 C30 N14 179.2(4) . . . . ?
C29 N13 C31 N15 71.5(6) . . . . ?
C29 N13 C31 C32 -64.7(6) . . . . ?
C29 N13 C31 C35 -178.2(4) . . . . ?
C30 N13 C29 N10 99.2(6) . . . . ?
C30 N13 C31 N15 -114.6(5) . . . . ?
C30 N13 C31 C32 109.3(5) . . . . ?
C30 N13 C31 C35 -4.2(6) . . . . ?
C30 N14 C35 N16 112.4(5) . . . . ?
C30 N14 C35 C31 1.1(6) . . . . ?
C30 N14 C35 C34 -111.8(5) . . . . ?
C30 N14 C38 N17 -96.0(6) . . . . ?
C31 N13 C29 N10 -87.5(6) . . . . ?
C31 N13 C30 O4 -172.8(5) . . . . ?
C31 N13 C30 N14 5.2(6) . . . . ?
C31 N15 C28 N12 88.3(6) . . . . ?
C31 N15 C36 O10 174.5(5) . . . . ?
C31 N15 C36 N16 -3.0(6) . . . . ?
C31 C32 C33 C34 -42.5(6) . . . . ?
C32 C31 C35 N14 -117.1(5) . . . . ?
C32 C31 C35 N16 123.8(4) . . . . ?
C32 C31 C35 C34 1.5(6) . . . . ?
C32 C33 C34 C35 43.1(6) . . . . ?
C33 C34 C35 N14 84.8(6) . . . . ?
C33 C34 C35 N16 -140.5(5) . . . . ?
C33 C34 C35 C31 -27.2(6) . . . . ?
C35 N14 C30 O4 174.1(5) . . . . ?
C35 N14 C30 N13 -3.8(6) . . . . ?
C35 N14 C38 N17 86.8(6) . . . . ?
C35 N16 C36 O10 -173.1(5) . . . . ?
C35 N16 C36 N15 4.4(6) . . . . ?
C35 N16 C37 N19 -90.7(6) . . . . ?
C35 C31 C32 C33 24.5(5) . . . . ?
C36 N15 C28 N12 -94.8(6) . . . . ?
C36 N15 C31 N13 110.4(5) . . . . ?
C36 N15 C31 C32 -114.5(5) . . . . ?
C36 N15 C31 C35 0.5(6) . . . . ?
C36 N16 C35 N14 -115.3(5) . . . . ?
C36 N16 C35 C31 -3.9(6) . . . . ?
C36 N16 C35 C34 110.5(5) . . . . ?
C36 N16 C37 N19 99.6(6) . . . . ?
C37 N16 C35 N14 74.0(7) . . . . ?
C37 N16 C35 C31 -174.6(5) . . . . ?
C37 N16 C35 C34 -60.2(7) . . . . ?
C37 N16 C36 O10 -2.0(8) . . . . ?
C37 N16 C36 N15 175.5(5) . . . . ?
C37 N19 C40 N17 -68.8(7) . . . . ?
C37 N19 C40 C41 65.0(6) . . . . ?
C37 N19 C40 C45 179.4(5) . . . . ?
C37 N19 C46 O6 -1.2(8) . . . . ?
C37 N19 C46 N20 -178.7(4) . . . . ?
C38 N14 C30 O4 -3.4(8) . . . . ?
C38 N14 C30 N13 178.7(5) . . . . ?
C38 N14 C35 N16 -70.2(7) . . . . ?
C38 N14 C35 C31 178.5(5) . . . . ?
C38 N14 C35 C34 65.6(6) . . . . ?
C38 N17 C39 O5 -0.1(9) . . . . ?
C38 N17 C39 N18 177.5(5) . . . . ?
C38 N17 C40 N19 74.0(7) . . . . ?
C38 N17 C40 C41 -59.0(7) . . . . ?
C38 N17 C40 C45 -174.4(5) . . . . ?
C39 N17 C38 N14 93.9(6) . . . . ?
C39 N17 C40 N19 -111.1(5) . . . . ?
C39 N17 C40 C41 115.9(5) . . . . ?
C39 N17 C40 C45 0.5(6) . . . . ?
C39 N18 C45 N20 116.2(5) . . . . ?
C39 N18 C45 C40 4.7(6) . . . . ?
C39 N18 C45 C44 -110.2(6) . . . . ?
C39 N18 C48 N1 -100.2(6) . . . . ?
C40 N17 C38 N14 -91.6(6) . . . . ?
C40 N17 C39 O5 -175.2(5) . . . . ?
C40 N17 C39 N18 2.3(6) . . . . ?
C40 N19 C37 N16 85.6(6) . . . . ?
C40 N19 C46 O6 174.4(5) . . . . ?
C40 N19 C46 N20 -3.2(6) . . . . ?
C40 C41 C42 C44 -38.4(17) . . . . ?
C40 C41 C43 C44 37.0(11) . . . . ?
C41 C40 C45 N18 -124.6(5) . . . . ?
C41 C40 C45 N20 116.2(5) . . . . ?
C41 C40 C45 C44 -3.7(6) . . . . ?
C45 N18 C39 O5 173.0(5) . . . . ?
C45 N18 C39 N17 -4.5(6) . . . . ?
C45 N18 C48 N1 88.6(7) . . . . ?
C45 N20 C46 O6 -176.7(5) . . . . ?
C45 N20 C46 N19 0.8(6) . . . . ?
C45 N20 C47 N3 -89.0(6) . . . . ?
C45 C40 C41 C42 26.2(13) . . . . ?
C45 C40 C41 C43 -19.7(9) . . . . ?
C45 C44 C42 C41 36.3(18) . . . . ?
C45 C44 C43 C41 -39.4(11) . . . . ?
C46 N19 C37 N16 -99.5(6) . . . . ?
C46 N19 C40 N17 115.8(5) . . . . ?
C46 N19 C40 C41 -110.4(5) . . . . ?
C46 N19 C40 C45 4.1(6) . . . . ?
C46 N20 C45 N18 -109.8(5) . . . . ?
C46 N20 C45 C40 1.7(6) . . . . ?
C46 N20 C45 C44 116.2(5) . . . . ?
C46 N20 C47 N3 91.8(6) . . . . ?
C47 N3 C2 N1 -73.5(6) . . . . ?
C47 N3 C2 C3 61.5(7) . . . . ?
C47 N3 C2 C7 175.9(4) . . . . ?
C47 N3 C8 O7 -0.6(8) . . . . ?
C47 N3 C8 N4 -179.6(5) . . . . ?
C47 N20 C45 N18 70.9(7) . . . . ?
C47 N20 C45 C40 -177.6(5) . . . . ?
C47 N20 C45 C44 -63.1(7) . . . . ?
C47 N20 C46 O6 2.6(8) . . . . ?
C47 N20 C46 N19 -179.9(5) . . . . ?
C48 N1 C1 O1 -0.3(8) . . . . ?
C48 N1 C1 N2 177.4(4) . . . . ?
C48 N1 C2 N3 72.1(7) . . . . ?
C48 N1 C2 C3 -62.4(7) . . . . ?
C48 N1 C2 C7 -177.3(5) . . . . ?
C48 N18 C39 O5 0.7(9) . . . . ?
C48 N18 C39 N17 -176.9(5) . . . . ?
C48 N18 C45 N20 -71.9(7) . . . . ?
C48 N18 C45 C40 176.6(5) . . . . ?
C48 N18 C45 C44 61.7(7) . . . . ?
C49 N21 C50 N23 -114.7(5) . . . . ?
C49 N21 C50 C51 112.5(6) . . . . ?
C49 N21 C50 C54 -2.8(5) . . . . ?
C49 N21 C96 N38 97.5(6) . . . . ?
C49 N22 C54 N24 113.6(5) . . . . ?
C49 N22 C54 C50 2.6(6) . . . . ?
C49 N22 C54 C53 -112.3(5) . . . . ?
C49 N22 C57 N25 -93.7(6) . . . . ?
C50 N21 C49 O11 -173.9(5) . . . . ?
C50 N21 C49 N22 4.6(6) . . . . ?
C50 N21 C96 N38 -87.9(6) . . . . ?
C50 N23 C55 O19 177.0(5) . . . . ?
C50 N23 C55 N24 -2.5(6) . . . . ?
C50 N23 C95 N40 87.3(7) . . . . ?
C50 C51 C52 C53 39.6(7) . . . . ?
C51 C50 C54 N22 -120.2(5) . . . . ?
C51 C50 C54 N24 120.3(5) . . . . ?
C51 C50 C54 C53 1.2(6) . . . . ?
C51 C52 C53 C54 -39.3(7) . . . . ?
C52 C53 C54 N22 136.8(5) . . . . ?
C52 C53 C54 N24 -88.7(6) . . . . ?
C52 C53 C54 C50 22.7(6) . . . . ?
C54 N22 C49 O11 174.0(5) . . . . ?
C54 N22 C49 N21 -4.5(6) . . . . ?
C54 N22 C57 N25 91.9(6) . . . . ?
C54 N24 C55 O19 -176.9(5) . . . . ?
C54 N24 C55 N23 2.5(6) . . . . ?
C54 N24 C56 N27 -86.8(6) . . . . ?
C54 C50 C51 C52 -24.3(6) . . . . ?
C55 N23 C50 N21 112.7(5) . . . . ?
C55 N23 C50 C51 -114.2(6) . . . . ?
C55 N23 C50 C54 1.4(6) . . . . ?
C55 N23 C95 N40 -94.7(6) . . . . ?
C55 N24 C54 N22 -113.6(5) . . . . ?
C55 N24 C54 C50 -1.6(6) . . . . ?
C55 N24 C54 C53 111.7(5) . . . . ?
C55 N24 C56 N27 94.2(6) . . . . ?
C56 N24 C54 N22 67.3(7) . . . . ?
C56 N24 C54 C50 179.3(5) . . . . ?
C56 N24 C54 C53 -67.4(7) . . . . ?
C56 N24 C55 O19 2.3(9) . . . . ?
C56 N24 C55 N23 -178.3(5) . . . . ?
C56 N27 C59 N25 -73.3(6) . . . . ?
C56 N27 C59 C60 59.8(7) . . . . ?
C56 N27 C59 C64 175.1(5) . . . . ?
C56 N27 C65 O20 2.2(8) . . . . ?
C56 N27 C65 N28 -177.3(4) . . . . ?
C57 N22 C49 O11 -1.0(8) . . . . ?
C57 N22 C49 N21 -179.5(4) . . . . ?
C57 N22 C54 N24 -71.5(7) . . . . ?
C57 N22 C54 C50 177.5(5) . . . . ?
C57 N22 C54 C53 62.6(7) . . . . ?
C57 N25 C58 O12 2.5(8) . . . . ?
C57 N25 C58 N26 -178.0(4) . . . . ?
C57 N25 C59 N27 68.4(6) . . . . ?
C57 N25 C59 C60 -65.5(7) . . . . ?
C57 N25 C59 C64 -179.9(5) . . . . ?
C58 N25 C57 N22 92.6(6) . . . . ?
C58 N25 C59 N27 -111.9(5) . . . . ?
C58 N25 C59 C60 114.2(5) . . . . ?
C58 N25 C59 C64 -0.2(6) . . . . ?
C58 N26 C64 N28 113.4(5) . . . . ?
C58 N26 C64 C59 3.2(6) . . . . ?
C58 N26 C64 C63 -112.2(5) . . . . ?
C58 N26 C67 N29 -102.5(6) . . . . ?
C59 N25 C57 N22 -87.7(6) . . . . ?
C59 N25 C58 O12 -177.2(5) . . . . ?
C59 N25 C58 N26 2.3(6) . . . . ?
C59 N27 C56 N24 92.6(6) . . . . ?
C59 N27 C65 O20 174.3(5) . . . . ?
C59 N27 C65 N28 -5.1(6) . . . . ?
C59 C60 C61 C63 -40.8(9) . . . . ?
C59 C60 C62 C63 25(2) . . . . ?
C60 C59 C64 N26 -121.2(5) . . . . ?
C60 C59 C64 N28 121.3(5) . . . . ?
C60 C59 C64 C63 0.2(6) . . . . ?
C64 N26 C58 O12 176.0(5) . . . . ?
C64 N26 C58 N25 -3.5(6) . . . . ?
C64 N26 C67 N29 84.8(6) . . . . ?
C64 N28 C65 O20 -174.4(5) . . . . ?
C64 N28 C65 N27 5.0(6) . . . . ?
C64 N28 C66 N31 -90.7(6) . . . . ?
C64 C59 C60 C61 25.4(7) . . . . ?
C64 C59 C60 C62 -14.3(13) . . . . ?
C64 C63 C61 C60 40.7(9) . . . . ?
C64 C63 C62 C60 -25(2) . . . . ?
C65 N27 C56 N24 -96.4(6) . . . . ?
C65 N27 C59 N25 114.8(5) . . . . ?
C65 N27 C59 C60 -112.1(5) . . . . ?
C65 N27 C59 C64 3.2(6) . . . . ?
C65 N28 C64 N26 -113.4(5) . . . . ?
C65 N28 C64 C59 -2.8(5) . . . . ?
C65 N28 C64 C63 112.2(5) . . . . ?
C65 N28 C66 N31 101.2(6) . . . . ?
C66 N28 C64 N26 77.5(6) . . . . ?
C66 N28 C64 C59 -171.9(4) . . . . ?
C66 N28 C64 C63 -56.9(7) . . . . ?
C66 N28 C65 O20 -5.0(8) . . . . ?
C66 N28 C65 N27 174.4(4) . . . . ?
C66 N31 C69 N29 -72.0(6) . . . . ?
C66 N31 C69 C70 62.3(7) . . . . ?
C66 N31 C69 C74 176.5(4) . . . . ?
C66 N31 C75 O16 1.3(8) . . . . ?
C66 N31 C75 N32 -177.2(4) . . . . ?
C67 N26 C58 O12 2.5(8) . . . . ?
C67 N26 C58 N25 -177.0(4) . . . . ?
C67 N26 C64 N28 -73.2(6) . . . . ?
C67 N26 C64 C59 176.5(5) . . . . ?
C67 N26 C64 C63 61.2(7) . . . . ?
C67 N29 C68 O13 -3.7(8) . . . . ?
C67 N29 C68 N30 174.2(4) . . . . ?
C67 N29 C69 N31 76.9(6) . . . . ?
C67 N29 C69 C70 -57.1(7) . . . . ?
C67 N29 C69 C74 -172.3(5) . . . . ?
C68 N29 C67 N26 100.8(6) . . . . ?
C68 N29 C69 N31 -112.6(5) . . . . ?
C68 N29 C69 C70 113.4(5) . . . . ?
C68 N29 C69 C74 -1.8(5) . . . . ?
C68 N30 C74 N32 114.3(5) . . . . ?
C68 N30 C74 C69 2.2(5) . . . . ?
C68 N30 C74 C73 -112.7(5) . . . . ?
C68 N30 C77 N33 -93.0(6) . . . . ?
C69 N29 C67 N26 -89.5(6) . . . . ?
C69 N29 C68 O13 -174.7(5) . . . . ?
C69 N29 C68 N30 3.2(6) . . . . ?
C69 N31 C66 N28 85.1(6) . . . . ?
C69 N31 C75 O16 175.7(5) . . . . ?
C69 N31 C75 N32 -2.9(6) . . . . ?
C69 C70 C71 C73 -36.7(14) . . . . ?
C69 C70 C72 C73 42.2(9) . . . . ?
C70 C69 C74 N30 -121.5(5) . . . . ?
C70 C69 C74 N32 119.1(5) . . . . ?
C70 C69 C74 C73 -0.5(6) . . . . ?
C74 N30 C68 O13 174.5(5) . . . . ?
C74 N30 C68 N29 -3.4(6) . . . . ?
C74 N30 C77 N33 91.6(6) . . . . ?
C74 N32 C75 O16 -176.4(5) . . . . ?
C74 N32 C75 N31 2.1(6) . . . . ?
C74 N32 C76 N35 -88.8(6) . . . . ?
C74 C69 C70 C71 21.6(10) . . . . ?
C74 C69 C70 C72 -25.5(8) . . . . ?
C74 C73 C71 C70 36.7(14) . . . . ?
C74 C73 C72 C70 -42.8(9) . . . . ?
C75 N31 C66 N28 -101.2(6) . . . . ?
C75 N31 C69 N29 113.8(5) . . . . ?
C75 N31 C69 C70 -111.8(5) . . . . ?
C75 N31 C69 C74 2.4(6) . . . . ?
C75 N32 C74 N30 -112.4(5) . . . . ?
C75 N32 C74 C69 -0.6(5) . . . . ?
C75 N32 C74 C73 113.9(5) . . . . ?
C75 N32 C76 N35 91.4(6) . . . . ?
C76 N32 C74 N30 67.8(6) . . . . ?
C76 N32 C74 C69 179.6(5) . . . . ?
C76 N32 C74 C73 -66.0(7) . . . . ?
C76 N32 C75 O16 3.5(8) . . . . ?
C76 N32 C75 N31 -178.1(4) . . . . ?
C76 N35 C79 N33 -70.0(7) . . . . ?
C76 N35 C79 C80 63.9(7) . . . . ?
C76 N35 C79 C83 179.1(5) . . . . ?
C76 N35 C84 O17 -3.5(8) . . . . ?
C76 N35 C84 N36 178.2(4) . . . . ?
C77 N30 C68 O13 -1.5(8) . . . . ?
C77 N30 C68 N29 -179.4(4) . . . . ?
C77 N30 C74 N32 -69.9(6) . . . . ?
C77 N30 C74 C69 178.0(5) . . . . ?
C77 N30 C74 C73 63.1(7) . . . . ?
C77 N33 C78 O14 7.9(8) . . . . ?
C77 N33 C78 N34 -175.5(4) . . . . ?
C77 N33 C79 N35 64.6(7) . . . . ?
C77 N33 C79 C80 -70.4(7) . . . . ?
C77 N33 C79 C83 175.5(5) . . . . ?
C78 N33 C77 N30 91.9(6) . . . . ?
C78 N33 C79 N35 -113.5(5) . . . . ?
C78 N33 C79 C80 111.5(5) . . . . ?
C78 N33 C79 C83 -2.6(6) . . . . ?
C78 N34 C83 N36 111.1(5) . . . . ?
C78 N34 C83 C79 0.0(6) . . . . ?
C78 N34 C83 C82 -114.0(6) . . . . ?
C78 N34 C86 N37 -98.1(6) . . . . ?
C79 N33 C77 N30 -86.0(6) . . . . ?
C79 N33 C78 O14 -174.0(5) . . . . ?
C79 N33 C78 N34 2.7(6) . . . . ?
C79 N35 C76 N32 92.0(6) . . . . ?
C79 N35 C84 O17 174.5(5) . . . . ?
C79 N35 C84 N36 -3.8(6) . . . . ?
C79 C80 C81 C82 -41.4(8) . . . . ?
C80 C79 C83 N34 -117.3(5) . . . . ?
C80 C79 C83 N36 123.3(5) . . . . ?
C80 C79 C83 C82 2.0(6) . . . . ?
C80 C81 C82 C83 42.3(8) . . . . ?
C81 C82 C83 N34 85.6(7) . . . . ?
C81 C82 C83 N36 -139.8(6) . . . . ?
C81 C82 C83 C79 -26.8(7) . . . . ?
C83 N34 C78 O14 175.1(5) . . . . ?
C83 N34 C78 N33 -1.6(6) . . . . ?
C83 N34 C86 N37 85.6(7) . . . . ?
C83 N36 C84 O17 -173.4(5) . . . . ?
C83 N36 C84 N35 5.0(6) . . . . ?
C83 N36 C85 N39 -88.5(6) . . . . ?
C83 C79 C80 C81 23.9(7) . . . . ?
C84 N35 C76 N32 -90.2(6) . . . . ?
C84 N35 C79 N33 112.1(5) . . . . ?
C84 N35 C79 C80 -114.0(6) . . . . ?
C84 N35 C79 C83 1.1(6) . . . . ?
C84 N36 C83 N34 -115.3(5) . . . . ?
C84 N36 C83 C79 -4.1(6) . . . . ?
C84 N36 C83 C82 110.6(6) . . . . ?
C84 N36 C85 N39 103.2(6) . . . . ?
C85 N36 C83 N34 75.3(7) . . . . ?
C85 N36 C83 C79 -173.5(5) . . . . ?
C85 N36 C83 C82 -58.8(7) . . . . ?
C85 N36 C84 O17 -3.7(8) . . . . ?
C85 N36 C84 N35 174.7(5) . . . . ?
C85 N39 C88 N37 -73.0(7) . . . . ?
C85 N39 C88 C89 62.1(7) . . . . ?
C85 N39 C88 C93 176.1(5) . . . . ?
C85 N39 C94 O18 1.8(9) . . . . ?
C85 N39 C94 N40 -177.4(5) . . . . ?
C86 N34 C78 O14 -1.6(8) . . . . ?
C86 N34 C78 N33 -178.3(4) . . . . ?
C86 N34 C83 N36 -72.4(7) . . . . ?
C86 N34 C83 C79 176.5(5) . . . . ?
C86 N34 C83 C82 62.5(7) . . . . ?
C86 N37 C87 O15 -2.3(8) . . . . ?
C86 N37 C87 N38 176.6(5) . . . . ?
C86 N37 C88 N39 75.1(7) . . . . ?
C86 N37 C88 C89 -60.3(7) . . . . ?
C86 N37 C88 C93 -173.6(5) . . . . ?
C87 N37 C86 N34 99.9(6) . . . . ?
C87 N37 C88 N39 -112.7(5) . . . . ?
C87 N37 C88 C89 111.9(6) . . . . ?
C87 N37 C88 C93 -1.4(6) . . . . ?
C87 N38 C93 N40 114.6(5) . . . . ?
C87 N38 C93 C88 4.4(6) . . . . ?
C87 N38 C93 C92 -111.2(6) . . . . ?
C87 N38 C96 N21 -99.2(6) . . . . ?
C88 N37 C86 N34 -88.6(6) . . . . ?
C88 N37 C87 O15 -174.8(5) . . . . ?
C88 N37 C87 N38 4.1(6) . . . . ?
C88 N39 C85 N36 86.5(6) . . . . ?
C88 N39 C94 O18 175.1(5) . . . . ?
C88 N39 C94 N40 -4.1(6) . . . . ?
C88 C89 C90 C92 -37.2(12) . . . . ?
C88 C89 C91 C92 38.2(11) . . . . ?
C89 C88 C93 N38 -121.7(5) . . . . ?
C89 C88 C93 N40 120.0(5) . . . . ?
C89 C88 C93 C92 -0.2(6) . . . . ?
C93 N38 C87 O15 173.5(5) . . . . ?
C93 N38 C87 N37 -5.4(6) . . . . ?
C93 N38 C96 N21 88.9(6) . . . . ?
C93 N40 C94 O18 -175.8(5) . . . . ?
C93 N40 C94 N39 3.3(6) . . . . ?
C93 N40 C95 N23 -89.3(7) . . . . ?
C93 C88 C89 C90 22.8(10) . . . . ?
C93 C88 C89 C91 -23.0(9) . . . . ?
C93 C92 C90 C89 36.6(12) . . . . ?
C93 C92 C91 C89 -38.0(11) . . . . ?
C94 N39 C85 N36 -101.2(6) . . . . ?
C94 N39 C88 N37 114.0(5) . . . . ?
C94 N39 C88 C89 -110.8(6) . . . . ?
C94 N39 C88 C93 3.2(6) . . . . ?
C94 N40 C93 N38 -112.2(5) . . . . ?
C94 N40 C93 C88 -1.3(6) . . . . ?
C94 N40 C93 C92 113.4(6) . . . . ?
C94 N40 C95 N23 97.9(6) . . . . ?
C95 N23 C50 N21 -69.2(7) . . . . ?
C95 N23 C50 C51 63.9(7) . . . . ?
C95 N23 C50 C54 179.5(5) . . . . ?
C95 N23 C55 O19 -1.2(9) . . . . ?
C95 N23 C55 N24 179.3(5) . . . . ?
C95 N40 C93 N38 74.4(7) . . . . ?
C95 N40 C93 C88 -174.8(5) . . . . ?
C95 N40 C93 C92 -60.0(7) . . . . ?
C95 N40 C94 O18 -2.3(9) . . . . ?
C95 N40 C94 N39 176.9(5) . . . . ?
C96 N21 C49 O11 1.3(8) . . . . ?
C96 N21 C49 N22 179.8(5) . . . . ?
C96 N21 C50 N23 70.2(7) . . . . ?
C96 N21 C50 C51 -62.6(7) . . . . ?
C96 N21 C50 C54 -177.9(5) . . . . ?
C96 N38 C87 O15 0.7(9) . . . . ?
C96 N38 C87 N37 -178.2(5) . . . . ?
C96 N38 C93 N40 -72.9(7) . . . . ?
C96 N38 C93 C88 176.9(5) . . . . ?
C96 N38 C93 C92 61.3(7) . . . . ?
C5 C6 C7 N2 88.3(10) . . . . ?
C5 C6 C7 N4 -138.2(9) . . . . ?
C5 C6 C7 C2 -24.7(9) . . . . ?
C15 C16 C17 N6 92.2(9) . . . . ?
C15 C16 C17 N8 -132.2(9) . . . . ?
C15 C16 C17 C12 -21.3(9) . . . . ?
C42 C44 C45 N18 93.6(13) . . . . ?
C42 C44 C45 N20 -132.6(13) . . . . ?
C42 C44 C45 C40 -19.6(13) . . . . ?
C61 C63 C64 N26 89.2(7) . . . . ?
C61 C63 C64 N28 -137.5(6) . . . . ?
C61 C63 C64 C59 -24.5(7) . . . . ?
C71 C73 C74 N30 91.4(11) . . . . ?
C71 C73 C74 N32 -135.2(11) . . . . ?
C71 C73 C74 C69 -22.0(11) . . . . ?
C90 C92 C93 N38 92.1(9) . . . . ?
C90 C92 C93 N40 -134.1(9) . . . . ?
C90 C92 C93 C88 -21.7(10) . . . . ?
C4 C6 C7 N2 133.0(10) . . . . ?
C4 C6 C7 N4 -93.5(10) . . . . ?
C4 C6 C7 C2 19.9(10) . . . . ?
C14 C16 C17 N6 138.1(10) . . . . ?
C14 C16 C17 N8 -86.3(11) . . . . ?
C14 C16 C17 C12 24.6(11) . . . . ?
C43 C44 C45 N18 139.3(8) . . . . ?
C43 C44 C45 N20 -86.9(9) . . . . ?
C43 C44 C45 C40 26.1(9) . . . . ?
C62 C63 C64 N26 128.0(13) . . . . ?
C62 C63 C64 N28 -98.6(13) . . . . ?
C62 C63 C64 C59 14.4(13) . . . . ?
C72 C73 C74 N30 141.1(7) . . . . ?
C72 C73 C74 N32 -85.5(8) . . . . ?
C72 C73 C74 C69 27.7(8) . . . . ?
C91 C92 C93 N38 136.9(8) . . . . ?
C91 C92 C93 N40 -89.2(9) . . . . ?
C91 C92 C93 C88 23.1(9) . . . . ?

_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_e_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2126712'
loop_
_audit_author_name
_audit_author_address
'jun zheng'
;Guizhou University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Fe1 H10.88 O5.44), 1.12(H2 O), 6(Cl O4), 1(C54 H60 N24 O12)'
_chemical_formula_sum            'C54 H84 Cl6 Fe2 N24 O48'
_chemical_formula_weight         2161.80
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.654(4)
_cell_length_b                   19.654(4)
_cell_length_c                   20.369(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6814(4)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5447
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1652 before and 0.0936 after correction.
The Ratio of minimum to maximum transmission is 0.7305.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3342
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.559
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2247
_reflns_number_total             2680
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1067
_refine_ls_restrained_S_all      1.702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3438
_refine_ls_wR_factor_ref         0.3616
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2W') \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
3. Others
 Sof(O2W')=Sof(H2WC)=Sof(H2WD)=1-FVAR(1)
 Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
4.a Free rotating group:
 O2W'(H2WC,H2WD)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.26246(7) 0.0453(5) Uani 1 3 d S T P . .
O1W O 0.0707(3) 0.0907(3) 0.3198(2) 0.0696(13) Uani 1 1 d . . . . .
H1WA H 0.0768 0.0911 0.3623 0.104 Uiso 1 1 d GR . . . .
H1WB H 0.1027 0.1391 0.3080 0.104 Uiso 1 1 d GR . . . .
O2W O 0.0933(3) 0.0248(3) 0.2094(2) 0.0533(15) Uani 0.814(9) 1 d . . . A 1
H2WA H 0.1198 0.0745 0.2017 0.080 Uiso 0.814(9) 1 d GR . . A 1
H2WB H 0.0791 0.0040 0.1710 0.080 Uiso 0.814(9) 1 d GR . . A 1
O2W' O 0.5802(7) 0.2231(7) 0.1486(6) 0.017(3) Uani 0.186(9) 1 d . U . A 2
H2WC H 0.5407 0.2282 0.1399 0.025 Uiso 0.186(9) 1 d G . . A 2
H2WD H 0.5775 0.2151 0.1897 0.025 Uiso 0.186(9) 1 d G . . A 2
Cl1 Cl 0.26847(14) 0.08909(12) 0.54864(10) 0.0878(8) Uani 1 1 d . . . . .
O3 O 0.3222(5) 0.0611(6) 0.5214(4) 0.134(3) Uani 1 1 d . . . . .
O4 O 0.2620(9) 0.1308(8) 0.5037(7) 0.197(6) Uani 1 1 d . . . . .
O5 O 0.2124(6) 0.0285(5) 0.5805(4) 0.140(3) Uani 1 1 d . . . . .
O6 O 0.3073(11) 0.1406(8) 0.6028(8) 0.244(8) Uani 1 1 d . . . . .
O1 O 0.4565(2) 0.1865(2) 0.17935(15) 0.0439(9) Uani 1 1 d . . . . .
O2 O 0.4752(2) 0.2121(2) 0.47675(16) 0.0477(10) Uani 1 1 d . . . . .
N1 N 0.4206(2) 0.1092(2) 0.27159(17) 0.0304(9) Uani 1 1 d . . . . .
N2 N 0.4375(2) 0.1243(2) 0.39072(16) 0.0305(9) Uani 1 1 d . . . . .
N3 N 0.4032(2) 0.2118(2) 0.27057(17) 0.0313(9) Uani 1 1 d . . . . .
N4 N 0.4044(2) 0.2172(2) 0.39042(17) 0.0304(9) Uani 1 1 d . . . . .
C1 C 0.4309(3) 0.1716(3) 0.2361(2) 0.0324(10) Uani 1 1 d . . . . .
C2 C 0.3839(2) 0.1037(2) 0.3348(2) 0.0284(9) Uani 1 1 d . . . . .
C3 C 0.3044(3) 0.0281(3) 0.3428(3) 0.0404(11) Uani 1 1 d . . . . .
H3A H 0.3044 -0.0161 0.3216 0.049 Uiso 1 1 calc R . . . .
H3B H 0.2909 0.0159 0.3888 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2484(3) 0.0492(3) 0.3087(3) 0.0516(14) Uani 1 1 d . . . . .
H4A H 0.1946 0.0141 0.3222 0.062 Uiso 1 1 calc R . . . .
H4B H 0.2519 0.0461 0.2613 0.062 Uiso 1 1 calc R . . . .
C5 C 0.2756(3) 0.1334(3) 0.3302(3) 0.0406(11) Uani 1 1 d . . . . .
H5A H 0.2552 0.1345 0.3733 0.049 Uiso 1 1 calc R . . . .
H5B H 0.2590 0.1597 0.2992 0.049 Uiso 1 1 calc R . . . .
C6 C 0.3654(2) 0.1719(2) 0.3316(2) 0.0289(9) Uani 1 1 d . . . . .
C10 C 0.4425(3) 0.1874(3) 0.4232(2) 0.0332(10) Uani 1 1 d . . . . .
C8 C 0.3885(3) 0.2761(2) 0.4176(2) 0.0333(10) Uani 1 1 d . . . . .
H8A H 0.3913 0.2748 0.4651 0.040 Uiso 1 1 calc R . . . .
H8B H 0.3354 0.2628 0.4059 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4020(3) 0.2799(3) 0.2449(2) 0.0346(10) Uani 1 1 d . . . . .
H9A H 0.3495 0.2721 0.2502 0.041 Uiso 1 1 calc R . . . .
H9B H 0.4132 0.2838 0.1982 0.041 Uiso 1 1 calc R . . . .


_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
Fe1 O1W 1.999(5) . ?
Fe1 O1W 1.999(5) 3 ?
Fe1 O1W 1.999(5) 2 ?
Fe1 O2W 1.968(4) 3 ?
Fe1 O2W 1.968(4) . ?
Fe1 O2W 1.968(4) 2 ?
O1W H1WA 0.8733 . ?
O1W H1WB 0.8719 . ?
O2W H2WA 0.8596 . ?
O2W H2WB 0.8622 . ?
O2W' H2WC 0.8493 . ?
O2W' H2WD 0.8493 . ?
Cl1 O3 1.518(9) . ?
Cl1 O4 1.277(10) . ?
Cl1 O5 1.319(8) . ?
Cl1 O6 1.432(12) . ?
O1 C1 1.236(5) . ?
O2 C10 1.236(6) . ?
N1 C1 1.348(6) . ?
N1 C2 1.453(5) . ?
N1 C8 1.452(5) 18_545 ?
N2 C2 1.463(5) . ?
N2 C10 1.364(6) . ?
N2 C9 1.452(6) 18_545 ?
N3 C1 1.359(6) . ?
N3 C6 1.459(5) . ?
N3 C9 1.447(6) . ?
N4 C6 1.461(5) . ?
N4 C10 1.337(6) . ?
N4 C8 1.451(6) . ?
C2 C3 1.533(6) . ?
C2 C6 1.556(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.524(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.528(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.534(6) . ?
C8 N1 1.452(5) 17 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.452(6) 17 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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
O1W Fe1 O1W 89.3(2) 2 3 ?
O1W Fe1 O1W 89.3(2) . 2 ?
O1W Fe1 O1W 89.3(2) . 3 ?
O2W Fe1 O1W 90.6(2) 3 2 ?
O2W Fe1 O1W 176.7(2) 2 3 ?
O2W Fe1 O1W 90.6(2) 2 . ?
O2W Fe1 O1W 90.6(2) . 3 ?
O2W Fe1 O1W 87.3(2) . . ?
O2W Fe1 O1W 176.7(2) 3 . ?
O2W Fe1 O1W 87.4(2) 2 2 ?
O2W Fe1 O1W 176.7(2) . 2 ?
O2W Fe1 O1W 87.3(2) 3 3 ?
O2W Fe1 O2W 92.8(2) 2 . ?
O2W Fe1 O2W 92.8(2) 3 . ?
O2W Fe1 O2W 92.8(2) 3 2 ?
Fe1 O1W H1WA 128.1 . . ?
Fe1 O1W H1WB 127.8 . . ?
H1WA O1W H1WB 104.1 . . ?
Fe1 O2W H2WA 110.0 . . ?
Fe1 O2W H2WB 109.9 . . ?
H2WA O2W H2WB 103.9 . . ?
H2WC O2W' H2WD 104.5 . . ?
O4 Cl1 O3 106.4(8) . . ?
O4 Cl1 O5 128.7(9) . . ?
O4 Cl1 O6 106.7(11) . . ?
O5 Cl1 O3 105.7(6) . . ?
O5 Cl1 O6 99.7(8) . . ?
O6 Cl1 O3 108.4(10) . . ?
C1 N1 C2 112.8(3) . . ?
C1 N1 C8 123.0(4) . 18_545 ?
C8 N1 C2 124.3(3) 18_545 . ?
C10 N2 C2 110.2(3) . . ?
C10 N2 C9 122.6(4) . 18_545 ?
C9 N2 C2 122.8(4) 18_545 . ?
C1 N3 C6 111.8(3) . . ?
C1 N3 C9 123.2(4) . . ?
C9 N3 C6 124.5(3) . . ?
C10 N4 C6 112.3(4) . . ?
C10 N4 C8 123.4(4) . . ?
C8 N4 C6 122.9(3) . . ?
O1 C1 N1 125.1(4) . . ?
O1 C1 N3 125.4(4) . . ?
N1 C1 N3 109.3(4) . . ?
N1 C2 N2 114.1(3) . . ?
N1 C2 C3 113.2(4) . . ?
N1 C2 C6 102.6(3) . . ?
N2 C2 C3 115.4(4) . . ?
N2 C2 C6 103.8(3) . . ?
C3 C2 C6 106.0(3) . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 C2 102.3(4) . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C3 C4 C5 104.7(4) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C4 C5 C6 103.4(4) . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
N3 C6 N4 113.6(3) . . ?
N3 C6 C2 103.0(3) . . ?
N3 C6 C5 113.6(4) . . ?
N4 C6 C2 102.3(3) . . ?
N4 C6 C5 116.0(3) . . ?
C5 C6 C2 106.4(3) . . ?
O2 C10 N2 124.9(4) . . ?
O2 C10 N4 124.3(4) . . ?
N4 C10 N2 110.7(4) . . ?
N1 C8 H8A 108.8 17 . ?
N1 C8 H8B 108.8 17 . ?
N4 C8 N1 113.7(3) . 17 ?
N4 C8 H8A 108.8 . . ?
N4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N2 C9 H9A 108.7 17 . ?
N2 C9 H9B 108.7 17 . ?
N3 C9 N2 114.3(3) . 17 ?
N3 C9 H9A 108.7 . . ?
N3 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?

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 -82.9(4) . . . . ?
N1 C2 C6 N3 -6.8(4) . . . . ?
N1 C2 C6 N4 -124.9(3) . . . . ?
N1 C2 C6 C5 112.9(4) . . . . ?
N2 C2 C3 C4 143.1(4) . . . . ?
N2 C2 C6 N3 112.2(3) . . . . ?
N2 C2 C6 N4 -5.9(4) . . . . ?
N2 C2 C6 C5 -128.0(4) . . . . ?
C1 N1 C2 N2 -107.0(4) . . . . ?
C1 N1 C2 C3 118.3(4) . . . . ?
C1 N1 C2 C6 4.6(4) . . . . ?
C1 N3 C6 N4 117.3(4) . . . . ?
C1 N3 C6 C2 7.4(4) . . . . ?
C1 N3 C6 C5 -107.2(4) . . . . ?
C1 N3 C9 N2 -109.9(5) . . . 17 ?
C2 N1 C1 O1 -175.6(4) . . . . ?
C2 N1 C1 N3 -0.1(5) . . . . ?
C2 N2 C10 O2 170.5(4) . . . . ?
C2 N2 C10 N4 -7.1(5) . . . . ?
C2 C3 C4 C5 -41.5(5) . . . . ?
C3 C2 C6 N3 -125.8(4) . . . . ?
C3 C2 C6 N4 116.2(4) . . . . ?
C3 C2 C6 C5 -6.0(5) . . . . ?
C3 C4 C5 C6 37.9(5) . . . . ?
C4 C5 C6 N3 93.4(4) . . . . ?
C4 C5 C6 N4 -132.2(4) . . . . ?
C4 C5 C6 C2 -19.2(5) . . . . ?
C6 N3 C1 O1 170.5(4) . . . . ?
C6 N3 C1 N1 -5.0(5) . . . . ?
C6 N3 C9 N2 79.2(5) . . . 17 ?
C6 N4 C10 O2 -174.7(4) . . . . ?
C6 N4 C10 N2 2.9(5) . . . . ?
C6 N4 C8 N1 -94.2(5) . . . 17 ?
C6 C2 C3 C4 28.8(5) . . . . ?
C10 N2 C2 N1 118.9(4) . . . . ?
C10 N2 C2 C3 -107.5(4) . . . . ?
C10 N2 C2 C6 8.0(4) . . . . ?
C10 N4 C6 N3 -108.2(4) . . . . ?
C10 N4 C6 C2 2.1(4) . . . . ?
C10 N4 C6 C5 117.5(4) . . . . ?
C10 N4 C8 N1 100.4(5) . . . 17 ?
C8 N1 C1 O1 6.1(7) 18_545 . . . ?
C8 N1 C1 N3 -178.4(4) 18_545 . . . ?
C8 N1 C2 N2 71.3(5) 18_545 . . . ?
C8 N1 C2 C3 -63.4(5) 18_545 . . . ?
C8 N1 C2 C6 -177.1(3) 18_545 . . . ?
C8 N4 C6 N3 85.0(5) . . . . ?
C8 N4 C6 C2 -164.7(3) . . . . ?
C8 N4 C6 C5 -49.3(5) . . . . ?
C8 N4 C10 O2 -8.0(7) . . . . ?
C8 N4 C10 N2 169.7(4) . . . . ?
C9 N2 C2 N1 -84.3(5) 18_545 . . . ?
C9 N2 C2 C3 49.4(5) 18_545 . . . ?
C9 N2 C2 C6 164.9(3) 18_545 . . . ?
C9 N2 C10 O2 13.6(7) 18_545 . . . ?
C9 N2 C10 N4 -164.1(4) 18_545 . . . ?
C9 N3 C1 O1 -1.5(7) . . . . ?
C9 N3 C1 N1 -176.9(4) . . . . ?
C9 N3 C6 N4 -70.9(5) . . . . ?
C9 N3 C6 C2 179.3(4) . . . . ?
C9 N3 C6 C5 64.6(5) . . . . ?

_platon_squeeze_details          
;
TITL e_a.res in R-3
CELL   19.6540   19.6540   20.3690     90.00     90.00    120.00
SPGR R-3
# Solvent Accessible Volume =      1106
# Electrons Found in S.A.V. =       476
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 1.000 1.000 0.000 !      11.24 eA-3
Q102 0.167 0.218 0.269 !       5.75 eA-3
C103 0.771 0.363 0.765 !       3.76 eA-3
Q104 0.733 0.549 0.485 !       1.59 eA-3
C105 0.403 0.717 0.709 !       1.47 eA-3
C106 0.939 0.916 0.003 !       1.26 eA-3
Q107 0.376 0.860 0.513 !       1.22 eA-3
C108 0.999 0.994 0.517 !       1.18 eA-3
Q109 0.292 0.488 0.812 !       1.15 eA-3
Q110 0.269 0.506 0.525 !       1.14 eA-3
Q111 0.894 0.057 0.874 !       1.12 eA-3
Q112 0.934 0.235 0.086 !       1.10 eA-3
Q113 0.563 0.825 0.830 !       1.08 eA-3
Q114 0.106 0.270 0.689 !       1.07 eA-3
Q115 0.937 0.673 0.246 !       1.03 eA-3
Q116 0.093 0.249 0.707 !       1.00 eA-3
Q117 0.349 0.982 0.002 !       0.96 eA-3
Q118 0.750 0.689 0.918 !       0.92 eA-3
Q119 0.394 0.173 0.734 !       0.91 eA-3
Q120 0.692 0.229 0.102 !       0.91 eA-3
C121 0.574 0.280 0.809 !       0.91 eA-3
Q122 0.438 0.606 0.115 !       0.89 eA-3
C123 0.589 0.346 0.829 !       0.89 eA-3
Q124 0.032 0.483 0.112 !       0.88 eA-3
Q125 0.267 0.514 0.218 !       0.88 eA-3
C126 0.579 0.312 0.815 !       0.88 eA-3
Q127 0.531 0.450 0.700 !       0.87 eA-3
Q128 0.684 0.183 0.113 !       0.85 eA-3
Q129 0.644 0.470 0.563 !       0.85 eA-3
Q130 0.031 0.334 0.298 !       0.85 eA-3
Q131 0.150 0.147 0.530 !       0.80 eA-3
C132 0.355 0.720 0.161 !       0.80 eA-3
Q133 0.841 0.097 0.561 !       0.80 eA-3
Q134 0.107 0.721 0.422 !       0.80 eA-3
Q135 0.938 0.137 0.485 !       0.79 eA-3
Q136 0.062 0.863 0.515 !       0.79 eA-3
Q137 0.176 0.082 0.228 !       0.79 eA-3
Q138 0.824 0.918 0.772 !       0.79 eA-3
Q139 0.798 0.941 0.515 !       0.78 eA-3
Q140 0.459 0.162 0.385 !       0.78 eA-3
Q141 0.952 0.704 0.295 !       0.77 eA-3
Q142 0.918 0.762 0.342 !       0.77 eA-3
Q143 0.677 0.032 0.558 !       0.76 eA-3
Q144 0.296 0.971 0.252 !       0.74 eA-3
Q145 0.204 0.148 0.542 !       0.74 eA-3
Q146 0.048 0.218 0.076 !       0.74 eA-3
Q147 0.125 0.190 0.742 !       0.74 eA-3
Q148 0.938 0.332 0.556 !       0.73 eA-3
Q149 0.157 0.478 0.911 !       0.73 eA-3
Q150 0.210 0.193 0.932 !       0.72 eA-3
Q151 0.691 0.654 0.797 !       0.71 eA-3
Q152 0.281 0.889 0.530 !       0.71 eA-3
Q153 0.513 0.349 0.076 !       0.71 eA-3
Q154 0.739 0.044 0.341 !       0.71 eA-3
Q155 0.994 0.860 0.776 !       0.71 eA-3
Q156 0.565 0.174 0.864 !       0.70 eA-3
Q157 0.694 0.695 0.764 !       0.70 eA-3
Q158 0.284 0.331 0.392 !       0.70 eA-3
Q159 0.125 0.906 0.767 !       0.69 eA-3
Q160 0.704 0.016 0.314 !       0.69 eA-3
Q161 0.330 0.479 0.456 !       0.68 eA-3
Q162 0.422 0.818 0.278 !       0.68 eA-3
Q163 0.029 0.672 0.940 !       0.68 eA-3
Q164 0.125 0.438 0.923 !       0.68 eA-3
Q165 0.831 0.810 0.565 !       0.68 eA-3
Q166 0.689 0.655 0.923 !       0.67 eA-3
Q167 0.389 0.127 0.018 !       0.66 eA-3
Q168 0.032 0.656 0.283 !       0.66 eA-3
Q169 0.643 0.046 0.882 !       0.65 eA-3
Q170 0.348 0.078 0.589 !       0.65 eA-3
Q171 0.171 0.719 0.877 !       0.64 eA-3
Q172 0.482 0.379 0.092 !       0.64 eA-3
Q173 0.518 0.621 0.908 !       0.64 eA-3
Q174 0.868 0.997 0.820 !       0.64 eA-3
Q175 0.399 0.359 0.895 !       0.63 eA-3
Q176 0.306 0.431 0.408 !       0.63 eA-3
Q177 0.683 0.744 0.604 !       0.63 eA-3
Q178 0.156 0.938 0.742 !       0.63 eA-3
Q179 0.925 0.290 0.988 !       0.62 eA-3
Q180 0.171 0.535 0.752 !       0.62 eA-3
Q181 0.686 0.671 0.843 !       0.62 eA-3
Q182 0.978 0.613 0.852 !       0.62 eA-3
Q183 0.711 0.238 0.059 !       0.61 eA-3
Q184 0.499 0.856 0.210 !       0.60 eA-3
Q185 0.405 0.279 0.205 !       0.60 eA-3
Q186 0.873 0.452 0.662 !       0.59 eA-3
Q187 0.828 0.524 0.765 !       0.59 eA-3
Q188 0.587 0.161 0.532 !       0.59 eA-3
Q189 0.177 0.605 0.468 !       0.59 eA-3
Q190 0.019 0.246 0.060 !       0.59 eA-3
Q191 0.599 0.052 0.046 !       0.58 eA-3
Q192 0.527 0.816 0.560 !       0.58 eA-3
Q193 0.657 0.016 0.779 !       0.58 eA-3
Q194 0.343 0.046 0.872 !       0.57 eA-3
Q195 0.921 0.812 0.362 !       0.57 eA-3
Q196 0.172 0.953 0.184 !       0.57 eA-3
Q197 0.749 0.516 0.037 !       0.56 eA-3
Q198 0.964 0.742 0.798 !       0.56 eA-3
Q199 0.830 0.627 0.262 !       0.56 eA-3
;
_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_a_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2126713'
loop_
_audit_author_name
_audit_author_address
'jun zheng'
;Guizhou University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 Co N24 O16, 2(Cl O4)'
_chemical_formula_sum            'C54 H68 Cl2 Co N24 O24'
_chemical_formula_weight         1567.15
_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'
Cl Cl 0.1484 0.1585 '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                   14.193(2)
_cell_length_b                   16.298(2)
_cell_length_c                   17.110(3)
_cell_angle_alpha                79.312(5)
_cell_angle_beta                 74.581(6)
_cell_angle_gamma                73.497(5)
_cell_volume                     3632.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8923.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98112
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12844
_reflns_number_total             18022
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         18022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.033
_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)+(0.1554P)²+5.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2678
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(H34C)=Sof(H34D)=Sof(H32C)=Sof(H32D)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(O5AA)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(O2W)=
 Sof(H2WA)=Sof(H2WB)=FVAR(1)
3.a Rotating group:
 O4W(H4WA,H4WB), O3W(H3WA,H3WB), O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C29(H29A,H29B), C46(H46A,H46B), C37(H37A,
 H37B), C28(H28A,H28B), C36(H36A,H36B), C41(H41A,H41B), C10(H10A,H10B),
 C25(H25A,H25B), C1(H1A,H1B), C47(H47A,H47B), C13(H13A,H13B), C11(H11A,H11B),
 C15(H15A,H15B), C34(H34A,H34B), C34(H34C,H34D), C23(H23A,H23B), C50(H50A,H50B),
  C52(H52A,H52B), C2(H2A,H2B), C43(H43A,H43B), C14(H14A,H14B), C8(H8A,H8B),
 C51(H51A,H51B), C24(H24A,H24B), C42(H42A,H42B), C32(H32A,H32B), C32(H32C,H32D),
  C6(H6A,H6B), C7(H7A,H7B), C33(H33A,H33B), C0AA(H0AA,H0AB)
3.c X=CH2 refined with riding coordinates:
 O5AA(H5AA,H5AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53941(4) 0.30333(3) 0.22181(3) 0.04258(16) Uani 1 1 d . . . . .
Cl1 Cl 0.98485(9) -0.18854(9) 0.17136(9) 0.0667(3) Uani 1 1 d . . . . .
Cl2 Cl 0.50855(9) 0.69706(9) 0.31150(9) 0.0669(3) Uani 1 1 d . . . . .
O11 O 0.47230(18) 0.26270(16) 0.01796(17) 0.0407(6) Uani 1 1 d . . . . .
O5 O 0.02706(19) 0.51172(18) 0.20826(16) 0.0426(6) Uani 1 1 d . . . . .
O8 O 0.47521(18) 0.35279(17) 0.33305(16) 0.0407(6) Uani 1 1 d . . . . .
O2 O 0.01987(19) 0.23564(17) 0.52095(19) 0.0460(6) Uani 1 1 d . . . . .
O10 O 0.47957(18) 0.04407(18) 0.09201(17) 0.0423(6) Uani 1 1 d . . . . .
O6 O 0.01636(18) 0.37949(18) 0.09386(17) 0.0431(6) Uani 1 1 d . . . . .
O3 O 0.02345(18) 0.44674(18) 0.41684(18) 0.0451(6) Uani 1 1 d . . . . .
O7 O 0.47932(19) 0.14709(16) 0.42322(17) 0.0427(6) Uani 1 1 d . . . . .
O12 O 0.47467(19) 0.40624(17) 0.13588(18) 0.0436(6) Uani 1 1 d . . . . .
N5 N 0.34666(19) 0.48406(17) 0.07241(17) 0.0291(5) Uani 1 1 d . . . . .
O1 O 0.01116(18) 0.09195(17) 0.40997(17) 0.0421(6) Uani 1 1 d . . . . .
N4 N 0.1562(2) 0.42517(17) 0.01681(17) 0.0318(6) Uani 1 1 d . . . . .
O9 O 0.4628(2) 0.0118(2) 0.30157(18) 0.0509(7) Uani 1 1 d . . . . .
N6 N 0.16350(19) 0.52559(18) 0.10221(16) 0.0300(5) Uani 1 1 d . . . . .
N24 N 0.3348(2) 0.09595(17) 0.04326(18) 0.0315(6) Uani 1 1 d . . . . .
N15 N 0.3458(2) 0.09304(17) 0.49970(17) 0.0310(6) Uani 1 1 d . . . . .
N1 N 0.33399(19) 0.24405(16) -0.01616(17) 0.0293(5) Uani 1 1 d . . . . .
N7 N 0.34630(19) 0.51544(17) 0.19280(17) 0.0299(5) Uani 1 1 d . . . . .
O4 O 0.0232(2) 0.17388(19) 0.19895(19) 0.0516(7) Uani 1 1 d . . . . .
N18 N 0.1526(2) 0.02007(17) 0.46012(17) 0.0306(5) Uani 1 1 d . . . . .
N12 N 0.15945(19) 0.40978(16) 0.47745(17) 0.0304(5) Uani 1 1 d . . . . .
N9 N 0.3409(2) 0.47166(17) 0.33666(17) 0.0315(6) Uani 1 1 d . . . . .
N17 N 0.3336(2) -0.00381(18) 0.41355(18) 0.0317(6) Uani 1 1 d . . . . .
N13 N 0.3449(2) 0.22712(17) 0.50859(18) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.1506(2) 0.29098(18) 0.01446(18) 0.0327(6) Uani 1 1 d . . . . .
N14 N 0.1610(2) 0.26363(17) 0.54178(19) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.3394(2) 0.37707(17) -0.00666(17) 0.0311(6) Uani 1 1 d . . . . .
N22 N 0.1524(2) 0.04943(19) 0.19448(18) 0.0343(6) Uani 1 1 d . . . . .
N23 N 0.1523(2) 0.14732(18) 0.08435(18) 0.0343(6) Uani 1 1 d . . . . .
N8 N 0.1632(2) 0.55074(18) 0.22571(17) 0.0314(6) Uani 1 1 d . . . . .
N10 N 0.1573(2) 0.51025(18) 0.37038(17) 0.0317(6) Uani 1 1 d . . . . .
N20 N 0.3300(2) -0.03902(19) 0.29521(17) 0.0334(6) Uani 1 1 d . . . . .
N16 N 0.1622(2) 0.12799(17) 0.53728(18) 0.0322(6) Uani 1 1 d . . . . .
N19 N 0.1466(2) -0.00094(18) 0.33764(17) 0.0327(6) Uani 1 1 d . . . . .
N11 N 0.3422(2) 0.37340(17) 0.44493(17) 0.0306(5) Uani 1 1 d . . . . .
N21 N 0.3352(2) -0.00355(19) 0.15053(18) 0.0335(6) Uani 1 1 d . . . . .
O4W O 0.6517(2) 0.3634(2) 0.2023(2) 0.0593(8) Uani 1 1 d . . . . .
H4WA H 0.6581 0.3985 0.2320 0.089 Uiso 1 1 d GR . . . .
H4WB H 0.7046 0.3599 0.1622 0.089 Uiso 1 1 d GR . . . .
O3W O 0.6033(2) 0.23786(19) 0.12045(19) 0.0510(7) Uani 1 1 d . . . . .
H3WA H 0.5652 0.2550 0.0865 0.077 Uiso 1 1 d GR . . . .
H3WB H 0.6039 0.1847 0.1342 0.077 Uiso 1 1 d GR . . . .
C17 C 0.3898(2) 0.2914(2) 0.0008(2) 0.0301(6) Uani 1 1 d . . . . .
C27 C 0.1099(2) 0.5272(2) 0.1815(2) 0.0300(6) Uani 1 1 d . . . . .
C20 C 0.3851(2) 0.4435(2) -0.0024(2) 0.0322(7) Uani 1 1 d . . . . .
H20A H 0.3755 0.4876 -0.0482 0.039 Uiso 1 1 calc R . . . .
H20B H 0.4571 0.4190 -0.0086 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1217(2) 0.5120(2) 0.0388(2) 0.0333(7) Uani 1 1 d . . . . .
H19A H 0.1390 0.5515 -0.0095 0.040 Uiso 1 1 calc R . . . .
H19B H 0.0488 0.5260 0.0567 0.040 Uiso 1 1 calc R . . . .
C29 C 0.3850(2) 0.5170(2) 0.2619(2) 0.0316(6) Uani 1 1 d . . . . .
H29A H 0.4572 0.4922 0.2493 0.038 Uiso 1 1 calc R . . . .
H29B H 0.3740 0.5766 0.2702 0.038 Uiso 1 1 calc R . . . .
C46 C 0.3829(2) 0.0091(2) 0.4721(2) 0.0324(7) Uani 1 1 d . . . . .
H46A H 0.4546 0.0001 0.4478 0.039 Uiso 1 1 calc R . . . .
H46B H 0.3748 -0.0341 0.5190 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0998(2) 0.3657(2) 0.0469(2) 0.0328(7) Uani 1 1 d . . . . .
C54 C 0.0952(2) 0.0433(2) 0.4029(2) 0.0311(6) Uani 1 1 d . . . . .
C38 C 0.1053(2) 0.2119(2) 0.5315(2) 0.0332(7) Uani 1 1 d . . . . .
C37 C 0.3858(2) 0.3013(2) 0.4983(2) 0.0321(7) Uani 1 1 d . . . . .
H37A H 0.3749 0.3197 0.5514 0.039 Uiso 1 1 calc R . . . .
H37B H 0.4580 0.2843 0.4765 0.039 Uiso 1 1 calc R . . . .
C21 C 0.3955(2) 0.46256(19) 0.1342(2) 0.0302(6) Uani 1 1 d . . . . .
C44 C 0.3973(2) 0.1558(2) 0.4716(2) 0.0307(6) Uani 1 1 d . . . . .
C30 C 0.1053(2) 0.4542(2) 0.4207(2) 0.0317(6) Uani 1 1 d . . . . .
C3 C 0.3916(2) 0.0465(2) 0.0953(2) 0.0313(6) Uani 1 1 d . . . . .
C28 C 0.1172(2) 0.5718(2) 0.3077(2) 0.0338(7) Uani 1 1 d . . . . .
H28A H 0.0454 0.5764 0.3181 0.041 Uiso 1 1 calc R . . . .
H28B H 0.1256 0.6277 0.3117 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3927(2) 0.3954(2) 0.3677(2) 0.0317(6) Uani 1 1 d . . . . .
C26 C 0.2536(2) 0.57377(19) 0.1749(2) 0.0284(6) Uani 1 1 d . . . . .
C40 C 0.2546(2) 0.11977(19) 0.5620(2) 0.0294(6) Uani 1 1 d . . . . .
C31 C 0.2486(2) 0.50843(19) 0.39393(19) 0.0285(6) Uani 1 1 d . . . . .
C5 C 0.2367(2) 0.0076(2) 0.1338(2) 0.0307(6) Uani 1 1 d . . . . .
C45 C 0.2492(2) 0.43847(19) 0.47011(19) 0.0274(6) Uani 1 1 d . . . . .
C22 C 0.2548(2) 0.55323(18) 0.08876(19) 0.0277(6) Uani 1 1 d . . . . .
C36 C 0.1177(2) 0.3553(2) 0.5465(2) 0.0346(7) Uani 1 1 d . . . . .
H36A H 0.0455 0.3674 0.5513 0.042 Uiso 1 1 calc R . . . .
H36B H 0.1279 0.3697 0.5956 0.042 Uiso 1 1 calc R . . . .
C39 C 0.2525(2) 0.2156(2) 0.5673(2) 0.0298(6) Uani 1 1 d . . . . .
C49 C 0.2476(2) -0.04135(18) 0.43470(19) 0.0280(6) Uani 1 1 d . . . . .
C41 C 0.2536(3) 0.2187(2) 0.6556(2) 0.0396(8) Uani 1 1 d . . . . .
H41A H 0.1856 0.2343 0.6888 0.047 Uiso 1 1 calc R . . . .
H41B H 0.2901 0.2596 0.6589 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2446(2) 0.2974(2) -0.0433(2) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.3746(2) 0.1528(2) -0.0249(2) 0.0316(6) Uani 1 1 d . . . . .
H10A H 0.3608 0.1416 -0.0739 0.038 Uiso 1 1 calc R . . . .
H10B H 0.4473 0.1392 -0.0322 0.038 Uiso 1 1 calc R . . . .
O14 O 0.8868(3) -0.1459(3) 0.1614(3) 0.0767(11) Uani 1 1 d . . . . .
C25 C 0.2544(3) 0.6689(2) 0.1647(2) 0.0404(8) Uani 1 1 d . . . . .
H25A H 0.1864 0.7052 0.1778 0.048 Uiso 1 1 calc R . . . .
H25B H 0.2935 0.6786 0.1993 0.048 Uiso 1 1 calc R . . . .
C1 C 0.3731(3) -0.0649(2) 0.2138(2) 0.0347(7) Uani 1 1 d . . . . .
H1A H 0.4458 -0.0736 0.2024 0.042 Uiso 1 1 calc R . . . .
H1B H 0.3594 -0.1196 0.2126 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2373(2) 0.0767(2) 0.0574(2) 0.0320(6) Uani 1 1 d . . . . .
C53 C 0.2406(2) -0.0608(2) 0.3504(2) 0.0298(6) Uani 1 1 d . . . . .
C16 C 0.2503(2) 0.3909(2) -0.03922(19) 0.0292(6) Uani 1 1 d . . . . .
C47 C 0.1199(3) 0.0570(2) 0.5370(2) 0.0324(7) Uani 1 1 d . . . . .
H47A H 0.0469 0.0769 0.5496 0.039 Uiso 1 1 calc R . . . .
H47B H 0.1384 0.0120 0.5801 0.039 Uiso 1 1 calc R . . . .
C48 C 0.3834(2) -0.0077(2) 0.3330(2) 0.0332(7) Uani 1 1 d . . . . .
C13 C 0.2436(3) 0.2946(2) -0.1319(2) 0.0398(8) Uani 1 1 d . . . . .
H13A H 0.3110 0.2714 -0.1632 0.048 Uiso 1 1 calc R . . . .
H13B H 0.1997 0.2598 -0.1348 0.048 Uiso 1 1 calc R . . . .
C11 C 0.1085(3) 0.2172(2) 0.0296(2) 0.0367(7) Uani 1 1 d . . . . .
H11A H 0.0366 0.2354 0.0522 0.044 Uiso 1 1 calc R . . . .
H11B H 0.1176 0.1963 -0.0220 0.044 Uiso 1 1 calc R . . . .
C15 C 0.2565(3) 0.4364(2) -0.1265(2) 0.0410(8) Uani 1 1 d . . . . .
H15A H 0.2222 0.4971 -0.1267 0.049 Uiso 1 1 calc R . . . .
H15B H 0.3261 0.4308 -0.1562 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1012(3) 0.1289(2) 0.1631(2) 0.0361(7) Uani 1 1 d . . . . .
C34 C 0.2479(3) 0.4848(2) 0.5408(2) 0.0391(8) Uani 1 1 d . . . . .
H34A H 0.2039 0.4663 0.5909 0.047 Uiso 0.596(7) 1 calc R . P A 1
H34B H 0.3151 0.4744 0.5498 0.047 Uiso 0.596(7) 1 calc R . P A 1
H34C H 0.1798 0.5024 0.5733 0.047 Uiso 0.404(7) 1 calc R . P A 2
H34D H 0.2904 0.4476 0.5758 0.047 Uiso 0.404(7) 1 calc R . P A 2
C23 C 0.2603(3) 0.6370(2) 0.0319(2) 0.0436(8) Uani 1 1 d . . . . .
H23A H 0.3040 0.6252 -0.0210 0.052 Uiso 1 1 calc R . . . .
H23B H 0.1938 0.6693 0.0245 0.052 Uiso 1 1 calc R . . . .
C50 C 0.2590(3) -0.1277(2) 0.4880(2) 0.0418(8) Uani 1 1 d . . . . .
H50A H 0.2274 -0.1203 0.5448 0.050 Uiso 1 1 calc R . . . .
H50B H 0.3296 -0.1573 0.4836 0.050 Uiso 1 1 calc R . . . .
C52 C 0.2379(3) -0.1556(2) 0.3615(2) 0.0418(8) Uani 1 1 d . . . . .
H52A H 0.1896 -0.1633 0.3343 0.050 Uiso 1 1 calc R . . . .
H52B H 0.3039 -0.1916 0.3400 0.050 Uiso 1 1 calc R . . . .
C2 C 0.1042(3) 0.0041(2) 0.2688(2) 0.0359(7) Uani 1 1 d . . . . .
H2A H 0.0330 0.0330 0.2823 0.043 Uiso 1 1 calc R . . . .
H2B H 0.1095 -0.0539 0.2588 0.043 Uiso 1 1 calc R . . . .
O18 O 0.6040(3) 0.6410(3) 0.3136(3) 0.0849(12) Uani 1 1 d . . . . .
C43 C 0.2610(3) 0.0717(2) 0.6471(2) 0.0433(8) Uani 1 1 d . . . . .
H43A H 0.3034 0.0136 0.6436 0.052 Uiso 1 1 calc R . . . .
H43B H 0.1946 0.0691 0.6801 0.052 Uiso 1 1 calc R . . . .
C14 C 0.2034(3) 0.3889(3) -0.1629(2) 0.0442(8) Uani 1 1 d . . . . .
H14A H 0.2205 0.3985 -0.2221 0.053 Uiso 1 1 calc R . . . .
H14B H 0.1307 0.4072 -0.1438 0.053 Uiso 1 1 calc R . . . .
C8 C 0.2276(3) 0.0317(2) -0.0109(2) 0.0431(8) Uani 1 1 d . . . . .
H8A H 0.1579 0.0439 -0.0146 0.052 Uiso 1 1 calc R . . . .
H8B H 0.2676 0.0499 -0.0634 0.052 Uiso 1 1 calc R . . . .
C51 C 0.2055(3) -0.1773(2) 0.4541(3) 0.0476(9) Uani 1 1 d . . . . .
H51A H 0.1329 -0.1584 0.4729 0.057 Uiso 1 1 calc R . . . .
H51B H 0.2269 -0.2387 0.4702 0.057 Uiso 1 1 calc R . . . .
O1W O 0.4153(3) 0.2481(4) 0.2484(3) 0.1035(17) Uani 1 1 d . . . . .
H1WA H 0.3682 0.2486 0.2928 0.155 Uiso 1 1 d GR . . . .
H1WB H 0.3996 0.2196 0.2176 0.155 Uiso 1 1 d GR . . . .
C24 C 0.3035(3) 0.6864(2) 0.0753(3) 0.0486(10) Uani 1 1 d . . . . .
H24A H 0.3763 0.6656 0.0659 0.058 Uiso 1 1 calc R . . . .
H24B H 0.2866 0.7476 0.0566 0.058 Uiso 1 1 calc R . . . .
C42 C 0.3080(3) 0.1263(3) 0.6824(2) 0.0444(8) Uani 1 1 d . . . . .
H42A H 0.2956 0.1146 0.7414 0.053 Uiso 1 1 calc R . . . .
H42B H 0.3802 0.1157 0.6599 0.053 Uiso 1 1 calc R . . . .
C32 C 0.2481(3) 0.5918(2) 0.4236(2) 0.0428(8) Uani 1 1 d . . . . .
H32A H 0.3158 0.6000 0.4116 0.051 Uiso 0.596(7) 1 calc R . P A 1
H32B H 0.2055 0.6414 0.3982 0.051 Uiso 0.596(7) 1 calc R . P A 1
H32C H 0.2916 0.6231 0.3831 0.051 Uiso 0.404(7) 1 calc R . P A 2
H32D H 0.1804 0.6288 0.4351 0.051 Uiso 0.404(7) 1 calc R . P A 2
C6 C 0.2245(3) -0.0724(2) 0.1076(2) 0.0440(8) Uani 1 1 d . . . . .
H6A H 0.2613 -0.1245 0.1348 0.053 Uiso 1 1 calc R . . . .
H6B H 0.1539 -0.0731 0.1196 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2684(4) -0.0643(3) 0.0162(3) 0.0526(10) Uani 1 1 d . . . . .
H7A H 0.2454 -0.1002 -0.0103 0.063 Uiso 1 1 calc R . . . .
H7B H 0.3415 -0.0800 0.0042 0.063 Uiso 1 1 calc R . . . .
O15 O 1.0613(4) -0.1820(4) 0.1013(3) 0.1178(19) Uani 1 1 d . . . . .
O19 O 0.4694(6) 0.6973(4) 0.2485(5) 0.153(3) Uani 1 1 d . . . . .
C33 C 0.2076(6) 0.5787(4) 0.5120(4) 0.0495(18) Uani 0.596(7) 1 d . . P A 1
H33A H 0.1345 0.5933 0.5240 0.059 Uiso 0.596(7) 1 calc R . P A 1
H33B H 0.2287 0.6151 0.5394 0.059 Uiso 0.596(7) 1 calc R . P A 1
O20 O 0.5154(5) 0.7786(3) 0.3122(6) 0.154(3) Uani 1 1 d . . . . .
O13 O 1.0086(5) -0.1672(7) 0.2339(4) 0.185(4) Uani 1 1 d . . . . .
O16 O 0.9847(5) -0.2756(4) 0.1888(8) 0.215(5) Uani 1 1 d . . . . .
O17 O 0.4384(5) 0.6779(6) 0.3811(6) 0.206(5) Uani 1 1 d . . . . .
C0AA C 0.2877(8) 0.5618(5) 0.5009(5) 0.034(2) Uani 0.404(7) 1 d . . P A 2
H0AA H 0.3609 0.5463 0.4880 0.041 Uiso 0.404(7) 1 calc R . P A 2
H0AB H 0.2638 0.6068 0.5366 0.041 Uiso 0.404(7) 1 calc R . P A 2
O5AA O 0.5435(4) 0.2199(3) 0.2943(3) 0.0260(15) Uani 0.404(7) 1 d . . P A 2
H5AA H 0.5948 0.2040 0.3225 0.039 Uiso 0.404(7) 1 calc R . P A 2
H5AB H 0.4943 0.1890 0.3068 0.039 Uiso 0.404(7) 1 calc R . P A 2
O2W O 0.6123(3) 0.1940(2) 0.2890(2) 0.0334(12) Uani 0.596(7) 1 d . . P A 1
H2WA H 0.5685 0.1737 0.3265 0.050 Uiso 0.596(7) 1 d GR . P A 1
H2WB H 0.6476 0.2085 0.3151 0.050 Uiso 0.596(7) 1 d GR . P A 1


_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 O8 2.081(3) . ?
Co1 O12 2.179(3) . ?
Co1 O4W 2.024(3) . ?
Co1 O3W 2.066(3) . ?
Co1 O1W 2.108(4) . ?
Co1 O5AA 1.661(4) . ?
Co1 O2W 2.095(4) . ?
Cl1 O14 1.408(4) . ?
Cl1 O15 1.397(5) . ?
Cl1 O13 1.332(6) . ?
Cl1 O16 1.395(6) . ?
Cl2 O18 1.408(4) . ?
Cl2 O19 1.336(6) . ?
Cl2 O20 1.362(5) . ?
Cl2 O17 1.384(6) . ?
O11 C17 1.223(4) . ?
O5 C27 1.222(4) . ?
O8 C35 1.236(4) . ?
O2 C38 1.215(4) . ?
O10 C3 1.224(4) . ?
O6 C18 1.228(4) . ?
O3 C30 1.221(4) . ?
O7 C44 1.224(4) . ?
O12 C21 1.236(4) . ?
N5 C20 1.454(4) . ?
N5 C21 1.355(4) . ?
N5 C22 1.462(4) . ?
O1 C54 1.220(4) . ?
N4 C19 1.446(4) . ?
N4 C18 1.373(4) . ?
N4 C16 1.452(4) . ?
O9 C48 1.216(4) . ?
N6 C27 1.369(4) . ?
N6 C19 1.444(4) . ?
N6 C22 1.439(4) . ?
N24 C3 1.357(4) . ?
N24 C10 1.443(4) . ?
N24 C9 1.453(4) . ?
N15 C46 1.440(4) . ?
N15 C44 1.366(4) . ?
N15 C40 1.456(4) . ?
N1 C17 1.364(4) . ?
N1 C12 1.455(4) . ?
N1 C10 1.455(4) . ?
N7 C29 1.437(4) . ?
N7 C21 1.357(4) . ?
N7 C26 1.458(4) . ?
O4 C4 1.218(4) . ?
N18 C54 1.369(4) . ?
N18 C49 1.447(4) . ?
N18 C47 1.456(4) . ?
N12 C30 1.370(4) . ?
N12 C45 1.446(4) . ?
N12 C36 1.440(4) . ?
N9 C29 1.435(4) . ?
N9 C35 1.346(4) . ?
N9 C31 1.458(4) . ?
N17 C46 1.439(4) . ?
N17 C49 1.449(4) . ?
N17 C48 1.376(4) . ?
N13 C37 1.447(4) . ?
N13 C44 1.356(4) . ?
N13 C39 1.460(4) . ?
N2 C18 1.360(4) . ?
N2 C12 1.452(4) . ?
N2 C11 1.441(4) . ?
N14 C38 1.369(4) . ?
N14 C36 1.454(4) . ?
N14 C39 1.444(4) . ?
N3 C17 1.376(4) . ?
N3 C20 1.432(4) . ?
N3 C16 1.458(4) . ?
N22 C5 1.453(4) . ?
N22 C4 1.381(4) . ?
N22 C2 1.452(4) . ?
N23 C9 1.451(4) . ?
N23 C11 1.440(4) . ?
N23 C4 1.374(5) . ?
N8 C27 1.367(4) . ?
N8 C28 1.441(4) . ?
N8 C26 1.450(4) . ?
N10 C30 1.369(4) . ?
N10 C28 1.442(4) . ?
N10 C31 1.446(4) . ?
N20 C1 1.452(4) . ?
N20 C53 1.458(4) . ?
N20 C48 1.362(4) . ?
N16 C38 1.377(4) . ?
N16 C40 1.446(4) . ?
N16 C47 1.448(4) . ?
N19 C54 1.366(4) . ?
N19 C53 1.455(4) . ?
N19 C2 1.438(4) . ?
N11 C37 1.444(4) . ?
N11 C35 1.362(4) . ?
N11 C45 1.457(4) . ?
N21 C3 1.371(4) . ?
N21 C5 1.456(4) . ?
N21 C1 1.437(4) . ?
O4W H4WA 0.8691 . ?
O4W H4WB 0.8684 . ?
O3W H3WA 0.8527 . ?
O3W H3WB 0.8526 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C26 C22 1.565(5) . ?
C26 C25 1.531(4) . ?
C40 C39 1.573(4) . ?
C40 C43 1.532(5) . ?
C31 C45 1.565(4) . ?
C31 C32 1.534(4) . ?
C5 C9 1.559(5) . ?
C5 C6 1.522(5) . ?
C45 C34 1.533(5) . ?
C22 C23 1.531(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C39 C41 1.526(5) . ?
C49 C53 1.566(5) . ?
C49 C50 1.520(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.532(5) . ?
C12 C16 1.564(4) . ?
C12 C13 1.528(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.514(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C9 C8 1.543(5) . ?
C53 C52 1.532(5) . ?
C16 C15 1.531(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.527(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.521(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C33 1.511(8) . ?
C34 C0AA 1.496(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.523(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.524(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.531(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.534(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.535(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
O1W H1WA 0.8672 . ?
O1W H1WB 0.8686 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C33 1.466(8) . ?
C32 C0AA 1.518(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.518(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
O5AA H5AA 0.9300 . ?
O5AA H5AB 0.9300 . ?
O2W H2WA 0.8559 . ?
O2W H2WB 0.8561 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Co1 O12 102.62(10) . . ?
O8 Co1 O1W 85.77(15) . . ?
O8 Co1 O2W 86.14(13) . . ?
O4W Co1 O8 90.03(12) . . ?
O4W Co1 O12 86.63(13) . . ?
O4W Co1 O3W 94.36(13) . . ?
O4W Co1 O1W 175.42(17) . . ?
O4W Co1 O2W 93.85(16) . . ?
O3W Co1 O8 172.16(11) . . ?
O3W Co1 O12 84.15(11) . . ?
O3W Co1 O1W 90.03(16) . . ?
O3W Co1 O2W 87.09(14) . . ?
O1W Co1 O12 92.52(18) . . ?
O5AA Co1 O8 73.0(2) . . ?
O5AA Co1 O12 157.52(19) . . ?
O5AA Co1 O4W 115.0(2) . . ?
O5AA Co1 O3W 99.3(2) . . ?
O5AA Co1 O1W 65.4(2) . . ?
O2W Co1 O12 171.24(13) . . ?
O2W Co1 O1W 87.7(2) . . ?
O15 Cl1 O14 114.7(3) . . ?
O13 Cl1 O14 114.1(4) . . ?
O13 Cl1 O15 109.4(5) . . ?
O13 Cl1 O16 107.1(7) . . ?
O16 Cl1 O14 104.8(4) . . ?
O16 Cl1 O15 106.1(5) . . ?
O19 Cl2 O18 117.2(4) . . ?
O19 Cl2 O20 108.2(4) . . ?
O19 Cl2 O17 106.0(6) . . ?
O20 Cl2 O18 107.7(3) . . ?
O20 Cl2 O17 107.3(6) . . ?
O17 Cl2 O18 110.0(4) . . ?
C35 O8 Co1 137.8(2) . . ?
C21 O12 Co1 138.8(3) . . ?
C20 N5 C22 124.8(3) . . ?
C21 N5 C20 122.5(3) . . ?
C21 N5 C22 112.7(3) . . ?
C19 N4 C16 125.6(3) . . ?
C18 N4 C19 122.1(3) . . ?
C18 N4 C16 112.3(3) . . ?
C27 N6 C19 121.7(3) . . ?
C27 N6 C22 112.3(3) . . ?
C22 N6 C19 125.1(3) . . ?
C3 N24 C10 121.9(3) . . ?
C3 N24 C9 112.9(3) . . ?
C10 N24 C9 124.7(3) . . ?
C46 N15 C40 125.3(3) . . ?
C44 N15 C46 122.1(3) . . ?
C44 N15 C40 112.6(3) . . ?
C17 N1 C12 112.7(3) . . ?
C17 N1 C10 121.3(3) . . ?
C10 N1 C12 124.3(3) . . ?
C29 N7 C26 124.1(3) . . ?
C21 N7 C29 123.4(3) . . ?
C21 N7 C26 112.4(3) . . ?
C54 N18 C49 113.2(3) . . ?
C54 N18 C47 121.9(3) . . ?
C49 N18 C47 124.9(3) . . ?
C30 N12 C45 112.7(3) . . ?
C30 N12 C36 121.5(3) . . ?
C36 N12 C45 124.4(3) . . ?
C29 N9 C31 124.9(3) . . ?
C35 N9 C29 121.2(3) . . ?
C35 N9 C31 112.8(3) . . ?
C46 N17 C49 124.2(3) . . ?
C48 N17 C46 120.4(3) . . ?
C48 N17 C49 112.3(3) . . ?
C37 N13 C39 124.5(3) . . ?
C44 N13 C37 121.9(3) . . ?
C44 N13 C39 113.0(3) . . ?
C18 N2 C12 112.9(3) . . ?
C18 N2 C11 122.5(3) . . ?
C11 N2 C12 124.2(3) . . ?
C38 N14 C36 121.0(3) . . ?
C38 N14 C39 113.0(3) . . ?
C39 N14 C36 124.2(3) . . ?
C17 N3 C20 121.6(3) . . ?
C17 N3 C16 111.8(3) . . ?
C20 N3 C16 124.8(3) . . ?
C4 N22 C5 112.5(3) . . ?
C4 N22 C2 120.2(3) . . ?
C2 N22 C5 124.0(3) . . ?
C11 N23 C9 123.6(3) . . ?
C4 N23 C9 112.3(3) . . ?
C4 N23 C11 121.8(3) . . ?
C27 N8 C28 120.5(3) . . ?
C27 N8 C26 112.3(3) . . ?
C28 N8 C26 125.1(3) . . ?
C30 N10 C28 122.4(3) . . ?
C30 N10 C31 112.8(3) . . ?
C28 N10 C31 124.3(3) . . ?
C1 N20 C53 124.9(3) . . ?
C48 N20 C1 120.7(3) . . ?
C48 N20 C53 112.9(3) . . ?
C38 N16 C40 112.4(3) . . ?
C38 N16 C47 121.0(3) . . ?
C40 N16 C47 125.0(3) . . ?
C54 N19 C53 113.0(3) . . ?
C54 N19 C2 122.3(3) . . ?
C2 N19 C53 124.3(3) . . ?
C37 N11 C45 125.0(3) . . ?
C35 N11 C37 122.4(3) . . ?
C35 N11 C45 111.9(3) . . ?
C3 N21 C5 112.7(3) . . ?
C3 N21 C1 123.1(3) . . ?
C1 N21 C5 124.1(3) . . ?
Co1 O4W H4WA 128.0 . . ?
Co1 O4W H4WB 127.6 . . ?
H4WA O4W H4WB 104.4 . . ?
Co1 O3W H3WA 109.5 . . ?
Co1 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 104.3 . . ?
O11 C17 N1 125.7(3) . . ?
O11 C17 N3 125.5(3) . . ?
N1 C17 N3 108.8(3) . . ?
O5 C27 N6 125.7(3) . . ?
O5 C27 N8 125.5(3) . . ?
N8 C27 N6 108.8(3) . . ?
N5 C20 H20A 108.5 . . ?
N5 C20 H20B 108.5 . . ?
N3 C20 N5 115.2(3) . . ?
N3 C20 H20A 108.5 . . ?
N3 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N4 C19 H19A 108.7 . . ?
N4 C19 H19B 108.7 . . ?
N6 C19 N4 114.2(3) . . ?
N6 C19 H19A 108.7 . . ?
N6 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N7 C29 H29A 108.6 . . ?
N7 C29 H29B 108.6 . . ?
N9 C29 N7 114.8(3) . . ?
N9 C29 H29A 108.6 . . ?
N9 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
N15 C46 H46A 108.7 . . ?
N15 C46 H46B 108.7 . . ?
N17 C46 N15 114.3(3) . . ?
N17 C46 H46A 108.7 . . ?
N17 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
O6 C18 N4 124.8(3) . . ?
O6 C18 N2 126.5(3) . . ?
N2 C18 N4 108.6(3) . . ?
O1 C54 N18 126.4(3) . . ?
O1 C54 N19 125.6(3) . . ?
N19 C54 N18 108.0(3) . . ?
O2 C38 N14 126.0(3) . . ?
O2 C38 N16 126.0(3) . . ?
N14 C38 N16 108.0(3) . . ?
N13 C37 H37A 108.8 . . ?
N13 C37 H37B 108.8 . . ?
N11 C37 N13 114.0(3) . . ?
N11 C37 H37A 108.8 . . ?
N11 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
O12 C21 N5 125.7(3) . . ?
O12 C21 N7 125.0(3) . . ?
N5 C21 N7 109.2(3) . . ?
O7 C44 N15 125.0(3) . . ?
O7 C44 N13 126.0(3) . . ?
N13 C44 N15 108.9(3) . . ?
O3 C30 N12 126.0(3) . . ?
O3 C30 N10 125.8(3) . . ?
N10 C30 N12 108.2(3) . . ?
O10 C3 N24 126.1(3) . . ?
O10 C3 N21 125.5(3) . . ?
N24 C3 N21 108.4(3) . . ?
N8 C28 N10 114.6(3) . . ?
N8 C28 H28A 108.6 . . ?
N8 C28 H28B 108.6 . . ?
N10 C28 H28A 108.6 . . ?
N10 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O8 C35 N9 125.6(3) . . ?
O8 C35 N11 124.7(3) . . ?
N9 C35 N11 109.6(3) . . ?
N7 C26 C22 103.0(2) . . ?
N7 C26 C25 113.1(3) . . ?
N8 C26 N7 113.2(2) . . ?
N8 C26 C22 102.8(2) . . ?
N8 C26 C25 116.5(3) . . ?
C25 C26 C22 106.3(3) . . ?
N15 C40 C39 102.9(2) . . ?
N15 C40 C43 113.2(3) . . ?
N16 C40 N15 114.1(3) . . ?
N16 C40 C39 103.3(2) . . ?
N16 C40 C43 115.8(3) . . ?
C43 C40 C39 105.6(3) . . ?
N9 C31 C45 102.5(2) . . ?
N9 C31 C32 114.8(3) . . ?
N10 C31 N9 113.8(3) . . ?
N10 C31 C45 103.0(2) . . ?
N10 C31 C32 114.7(3) . . ?
C32 C31 C45 106.0(3) . . ?
N22 C5 N21 114.3(3) . . ?
N22 C5 C9 103.0(3) . . ?
N22 C5 C6 115.5(3) . . ?
N21 C5 C9 102.8(2) . . ?
N21 C5 C6 113.3(3) . . ?
C6 C5 C9 106.2(3) . . ?
N12 C45 N11 113.1(2) . . ?
N12 C45 C31 103.2(2) . . ?
N12 C45 C34 115.2(3) . . ?
N11 C45 C31 103.2(2) . . ?
N11 C45 C34 114.6(3) . . ?
C34 C45 C31 105.6(2) . . ?
N5 C22 C26 102.5(2) . . ?
N5 C22 C23 113.6(3) . . ?
N6 C22 N5 113.7(2) . . ?
N6 C22 C26 103.5(2) . . ?
N6 C22 C23 116.2(3) . . ?
C23 C22 C26 105.2(3) . . ?
N12 C36 N14 114.1(3) . . ?
N12 C36 H36A 108.7 . . ?
N12 C36 H36B 108.7 . . ?
N14 C36 H36A 108.7 . . ?
N14 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N13 C39 C40 102.5(2) . . ?
N13 C39 C41 113.9(3) . . ?
N14 C39 N13 114.1(3) . . ?
N14 C39 C40 102.6(2) . . ?
N14 C39 C41 115.9(3) . . ?
C41 C39 C40 105.7(3) . . ?
N18 C49 N17 113.2(2) . . ?
N18 C49 C53 102.9(2) . . ?
N18 C49 C50 114.1(3) . . ?
N17 C49 C53 103.3(2) . . ?
N17 C49 C50 116.3(3) . . ?
C50 C49 C53 105.1(3) . . ?
C39 C41 H41A 111.2 . . ?
C39 C41 H41B 111.2 . . ?
C39 C41 C42 103.1(3) . . ?
H41A C41 H41B 109.1 . . ?
C42 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
N1 C12 C16 102.9(2) . . ?
N1 C12 C13 115.8(3) . . ?
N2 C12 N1 113.7(3) . . ?
N2 C12 C16 102.8(2) . . ?
N2 C12 C13 114.0(3) . . ?
C13 C12 C16 105.7(3) . . ?
N24 C10 N1 114.5(3) . . ?
N24 C10 H10A 108.6 . . ?
N24 C10 H10B 108.6 . . ?
N1 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C24 C25 C26 103.4(3) . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
N20 C1 H1A 108.8 . . ?
N20 C1 H1B 108.8 . . ?
N21 C1 N20 113.9(3) . . ?
N21 C1 H1A 108.8 . . ?
N21 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N24 C9 C5 103.2(2) . . ?
N24 C9 C8 113.5(3) . . ?
N23 C9 N24 113.8(3) . . ?
N23 C9 C5 103.8(3) . . ?
N23 C9 C8 115.5(3) . . ?
C8 C9 C5 105.3(3) . . ?
N20 C53 C49 102.6(2) . . ?
N20 C53 C52 116.1(3) . . ?
N19 C53 N20 113.5(3) . . ?
N19 C53 C49 102.7(2) . . ?
N19 C53 C52 113.6(3) . . ?
C52 C53 C49 106.5(3) . . ?
N4 C16 N3 113.7(3) . . ?
N4 C16 C12 103.2(2) . . ?
N4 C16 C15 113.1(3) . . ?
N3 C16 C12 103.4(2) . . ?
N3 C16 C15 116.0(3) . . ?
C15 C16 C12 105.6(3) . . ?
N18 C47 H47A 108.7 . . ?
N18 C47 H47B 108.7 . . ?
N16 C47 N18 114.2(3) . . ?
N16 C47 H47A 108.7 . . ?
N16 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
O9 C48 N17 125.5(3) . . ?
O9 C48 N20 126.0(3) . . ?
N20 C48 N17 108.5(3) . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 C12 103.6(3) . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
N2 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
N23 C11 N2 114.3(3) . . ?
N23 C11 H11A 108.7 . . ?
N23 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C14 C15 C16 103.0(3) . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
O4 C4 N22 125.7(3) . . ?
O4 C4 N23 126.1(3) . . ?
N23 C4 N22 108.2(3) . . ?
C45 C34 H34A 111.1 . . ?
C45 C34 H34B 111.1 . . ?
C45 C34 H34C 110.7 . . ?
C45 C34 H34D 110.7 . . ?
H34A C34 H34B 109.1 . . ?
H34C C34 H34D 108.8 . . ?
C33 C34 C45 103.3(4) . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C0AA C34 C45 105.1(4) . . ?
C0AA C34 H34C 110.7 . . ?
C0AA C34 H34D 110.7 . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 C22 104.4(3) . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
C49 C50 H50A 111.0 . . ?
C49 C50 H50B 111.0 . . ?
C49 C50 C51 103.9(3) . . ?
H50A C50 H50B 109.0 . . ?
C51 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C51 C52 C53 103.9(3) . . ?
C51 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
N22 C2 H2A 108.8 . . ?
N22 C2 H2B 108.8 . . ?
N19 C2 N22 113.8(3) . . ?
N19 C2 H2A 108.8 . . ?
N19 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C40 C43 H43A 111.1 . . ?
C40 C43 H43B 111.1 . . ?
C40 C43 C42 103.4(3) . . ?
H43A C43 H43B 109.0 . . ?
C42 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 C13 103.3(3) . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C9 C8 H8A 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
C7 C8 C9 103.3(3) . . ?
C7 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
C50 C51 C52 103.7(3) . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C52 C51 H51A 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
Co1 O1W H1WA 127.7 . . ?
Co1 O1W H1WB 128.0 . . ?
H1WA O1W H1WB 104.3 . . ?
C25 C24 C23 104.4(3) . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C41 C42 C43 102.9(3) . . ?
C41 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C43 C42 H42A 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C31 C32 H32C 110.9 . . ?
C31 C32 H32D 110.9 . . ?
H32A C32 H32B 109.0 . . ?
H32C C32 H32D 108.9 . . ?
C33 C32 C31 103.9(4) . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C0AA C32 C31 104.5(4) . . ?
C0AA C32 H32C 110.9 . . ?
C0AA C32 H32D 110.9 . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 C5 103.7(3) . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
C6 C7 C8 103.1(3) . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C32 C33 C34 107.5(5) . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C34 C0AA C32 105.6(5) . . ?
C34 C0AA H0AA 110.6 . . ?
C34 C0AA H0AB 110.6 . . ?
C32 C0AA H0AA 110.6 . . ?
C32 C0AA H0AB 110.6 . . ?
H0AA C0AA H0AB 108.8 . . ?
Co1 O5AA H5AA 120.0 . . ?
Co1 O5AA H5AB 120.0 . . ?
H5AA O5AA H5AB 120.0 . . ?
Co1 O2W H2WA 109.7 . . ?
Co1 O2W H2WB 109.7 . . ?
H2WA O2W H2WB 104.1 . . ?

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 O8 C35 N9 -53.0(5) . . . . ?
Co1 O8 C35 N11 129.7(3) . . . . ?
Co1 O12 C21 N5 -137.6(3) . . . . ?
Co1 O12 C21 N7 45.7(5) . . . . ?
N5 C22 C23 C24 -89.4(3) . . . . ?
N4 C16 C15 C14 -84.9(3) . . . . ?
N6 C22 C23 C24 135.8(3) . . . . ?
N24 C9 C8 C7 88.0(4) . . . . ?
N15 C40 C39 N13 -1.6(3) . . . . ?
N15 C40 C39 N14 117.0(3) . . . . ?
N15 C40 C39 C41 -121.1(3) . . . . ?
N15 C40 C43 C42 87.8(3) . . . . ?
N1 C12 C16 N4 -121.4(3) . . . . ?
N1 C12 C16 N3 -2.6(3) . . . . ?
N1 C12 C16 C15 119.7(3) . . . . ?
N1 C12 C13 C14 -136.8(3) . . . . ?
N7 C26 C22 N5 1.9(3) . . . . ?
N7 C26 C22 N6 120.4(2) . . . . ?
N7 C26 C22 C23 -117.1(3) . . . . ?
N7 C26 C25 C24 87.0(4) . . . . ?
N18 C49 C53 N20 123.3(2) . . . . ?
N18 C49 C53 N19 5.3(3) . . . . ?
N18 C49 C53 C52 -114.3(3) . . . . ?
N18 C49 C50 C51 83.5(4) . . . . ?
N12 C45 C34 C33 -92.6(4) . . . . ?
N12 C45 C34 C0AA -135.3(5) . . . . ?
N9 C31 C45 N12 -117.3(3) . . . . ?
N9 C31 C45 N11 0.7(3) . . . . ?
N9 C31 C45 C34 121.4(3) . . . . ?
N9 C31 C32 C33 -134.8(4) . . . . ?
N9 C31 C32 C0AA -91.7(5) . . . . ?
N17 C49 C53 N20 5.3(3) . . . . ?
N17 C49 C53 N19 -112.7(3) . . . . ?
N17 C49 C53 C52 127.7(3) . . . . ?
N17 C49 C50 C51 -142.0(3) . . . . ?
N13 C39 C41 C42 -84.1(3) . . . . ?
N2 C12 C16 N4 -3.0(3) . . . . ?
N2 C12 C16 N3 115.8(3) . . . . ?
N2 C12 C16 C15 -121.9(3) . . . . ?
N2 C12 C13 C14 88.5(3) . . . . ?
N14 C39 C41 C42 140.5(3) . . . . ?
N3 C16 C15 C14 141.0(3) . . . . ?
N22 C5 C9 N24 117.8(3) . . . . ?
N22 C5 C9 N23 -1.2(3) . . . . ?
N22 C5 C9 C8 -123.0(3) . . . . ?
N22 C5 C6 C7 139.9(3) . . . . ?
N23 C9 C8 C7 -137.9(3) . . . . ?
N8 C26 C22 N5 -116.0(2) . . . . ?
N8 C26 C22 N6 2.5(3) . . . . ?
N8 C26 C22 C23 125.0(3) . . . . ?
N8 C26 C25 C24 -139.2(3) . . . . ?
N10 C31 C45 N12 1.1(3) . . . . ?
N10 C31 C45 N11 119.1(3) . . . . ?
N10 C31 C45 C34 -120.2(3) . . . . ?
N10 C31 C32 C33 90.5(5) . . . . ?
N10 C31 C32 C0AA 133.6(5) . . . . ?
N20 C53 C52 C51 133.0(3) . . . . ?
N16 C40 C39 N13 -120.6(3) . . . . ?
N16 C40 C39 N14 -2.0(3) . . . . ?
N16 C40 C39 C41 119.8(3) . . . . ?
N16 C40 C43 C42 -137.6(3) . . . . ?
N19 C53 C52 C51 -92.7(4) . . . . ?
N11 C45 C34 C33 133.5(4) . . . . ?
N11 C45 C34 C0AA 90.7(5) . . . . ?
N21 C5 C9 N24 -1.2(3) . . . . ?
N21 C5 C9 N23 -120.3(3) . . . . ?
N21 C5 C9 C8 118.0(3) . . . . ?
N21 C5 C6 C7 -85.5(4) . . . . ?
C17 N1 C12 N2 -111.7(3) . . . . ?
C17 N1 C12 C16 -1.2(3) . . . . ?
C17 N1 C12 C13 113.5(3) . . . . ?
C17 N1 C10 N24 105.7(3) . . . . ?
C17 N3 C20 N5 -106.7(3) . . . . ?
C17 N3 C16 N4 116.9(3) . . . . ?
C17 N3 C16 C12 5.7(3) . . . . ?
C17 N3 C16 C15 -109.3(3) . . . . ?
C27 N6 C19 N4 -100.8(3) . . . . ?
C27 N6 C22 N5 110.7(3) . . . . ?
C27 N6 C22 C26 0.3(3) . . . . ?
C27 N6 C22 C23 -114.5(3) . . . . ?
C27 N8 C28 N10 111.0(3) . . . . ?
C27 N8 C26 N7 -115.1(3) . . . . ?
C27 N8 C26 C22 -4.7(3) . . . . ?
C27 N8 C26 C25 111.2(3) . . . . ?
C20 N5 C21 O12 -1.9(5) . . . . ?
C20 N5 C21 N7 175.3(3) . . . . ?
C20 N5 C22 N6 71.3(4) . . . . ?
C20 N5 C22 C26 -177.6(3) . . . . ?
C20 N5 C22 C23 -64.6(4) . . . . ?
C20 N3 C17 O11 6.2(5) . . . . ?
C20 N3 C17 N1 -172.1(3) . . . . ?
C20 N3 C16 N4 -78.3(4) . . . . ?
C20 N3 C16 C12 170.5(3) . . . . ?
C20 N3 C16 C15 55.4(4) . . . . ?
C19 N4 C18 O6 0.5(5) . . . . ?
C19 N4 C18 N2 178.9(3) . . . . ?
C19 N4 C16 N3 71.8(4) . . . . ?
C19 N4 C16 C12 -176.8(3) . . . . ?
C19 N4 C16 C15 -63.2(4) . . . . ?
C19 N6 C27 O5 5.6(5) . . . . ?
C19 N6 C27 N8 -173.2(3) . . . . ?
C19 N6 C22 N5 -79.7(4) . . . . ?
C19 N6 C22 C26 169.8(3) . . . . ?
C19 N6 C22 C23 55.0(4) . . . . ?
C29 N7 C21 O12 5.1(5) . . . . ?
C29 N7 C21 N5 -172.1(3) . . . . ?
C29 N7 C26 N8 -77.1(4) . . . . ?
C29 N7 C26 C22 172.5(3) . . . . ?
C29 N7 C26 C25 58.2(4) . . . . ?
C29 N9 C35 O8 -8.3(5) . . . . ?
C29 N9 C35 N11 169.3(3) . . . . ?
C29 N9 C31 N10 80.7(4) . . . . ?
C29 N9 C31 C45 -168.9(3) . . . . ?
C29 N9 C31 C32 -54.4(4) . . . . ?
C46 N15 C44 O7 -2.2(5) . . . . ?
C46 N15 C44 N13 -179.5(3) . . . . ?
C46 N15 C40 N16 -69.3(4) . . . . ?
C46 N15 C40 C39 179.5(3) . . . . ?
C46 N15 C40 C43 66.0(4) . . . . ?
C46 N17 C49 N18 82.6(4) . . . . ?
C46 N17 C49 C53 -166.9(3) . . . . ?
C46 N17 C49 C50 -52.4(4) . . . . ?
C46 N17 C48 O9 -12.0(5) . . . . ?
C46 N17 C48 N20 166.6(3) . . . . ?
C18 N4 C19 N6 98.8(4) . . . . ?
C18 N4 C16 N3 -109.4(3) . . . . ?
C18 N4 C16 C12 1.9(3) . . . . ?
C18 N4 C16 C15 115.5(3) . . . . ?
C18 N2 C12 N1 113.8(3) . . . . ?
C18 N2 C12 C16 3.3(3) . . . . ?
C18 N2 C12 C13 -110.5(3) . . . . ?
C18 N2 C11 N23 -106.5(4) . . . . ?
C54 N18 C49 N17 106.8(3) . . . . ?
C54 N18 C49 C53 -3.9(3) . . . . ?
C54 N18 C49 C50 -117.2(3) . . . . ?
C54 N18 C47 N16 -97.3(3) . . . . ?
C54 N19 C53 N20 -115.4(3) . . . . ?
C54 N19 C53 C49 -5.4(3) . . . . ?
C54 N19 C53 C52 109.1(3) . . . . ?
C54 N19 C2 N22 110.6(4) . . . . ?
C38 N14 C36 N12 -111.3(4) . . . . ?
C38 N14 C39 N13 116.7(3) . . . . ?
C38 N14 C39 C40 6.6(4) . . . . ?
C38 N14 C39 C41 -108.0(3) . . . . ?
C38 N16 C40 N15 -114.0(3) . . . . ?
C38 N16 C40 C39 -3.0(4) . . . . ?
C38 N16 C40 C43 111.9(3) . . . . ?
C38 N16 C47 N18 103.9(4) . . . . ?
C37 N13 C44 O7 -4.4(5) . . . . ?
C37 N13 C44 N15 173.0(3) . . . . ?
C37 N13 C39 N14 78.7(4) . . . . ?
C37 N13 C39 C40 -171.1(3) . . . . ?
C37 N13 C39 C41 -57.5(4) . . . . ?
C37 N11 C35 O8 6.8(5) . . . . ?
C37 N11 C35 N9 -170.9(3) . . . . ?
C37 N11 C45 N12 -79.2(4) . . . . ?
C37 N11 C45 C31 170.0(3) . . . . ?
C37 N11 C45 C34 55.6(4) . . . . ?
C21 N5 C20 N3 99.9(4) . . . . ?
C21 N5 C22 N6 -110.6(3) . . . . ?
C21 N5 C22 C26 0.5(3) . . . . ?
C21 N5 C22 C23 113.5(3) . . . . ?
C21 N7 C29 N9 -101.3(4) . . . . ?
C21 N7 C26 N8 106.5(3) . . . . ?
C21 N7 C26 C22 -3.8(3) . . . . ?
C21 N7 C26 C25 -118.2(3) . . . . ?
C44 N15 C46 N17 -102.9(4) . . . . ?
C44 N15 C40 N16 113.7(3) . . . . ?
C44 N15 C40 C39 2.5(3) . . . . ?
C44 N15 C40 C43 -111.0(3) . . . . ?
C44 N13 C37 N11 105.0(3) . . . . ?
C44 N13 C39 N14 -109.8(3) . . . . ?
C44 N13 C39 C40 0.4(3) . . . . ?
C44 N13 C39 C41 114.0(3) . . . . ?
C30 N12 C45 N11 -113.5(3) . . . . ?
C30 N12 C45 C31 -2.7(3) . . . . ?
C30 N12 C45 C34 111.9(3) . . . . ?
C30 N12 C36 N14 108.1(3) . . . . ?
C30 N10 C28 N8 -106.3(4) . . . . ?
C30 N10 C31 N9 110.9(3) . . . . ?
C30 N10 C31 C45 0.8(3) . . . . ?
C30 N10 C31 C32 -113.9(3) . . . . ?
C3 N24 C10 N1 -109.4(3) . . . . ?
C3 N24 C9 N23 115.2(3) . . . . ?
C3 N24 C9 C5 3.5(4) . . . . ?
C3 N24 C9 C8 -109.9(3) . . . . ?
C3 N21 C5 N22 -112.0(3) . . . . ?
C3 N21 C5 C9 -1.2(4) . . . . ?
C3 N21 C5 C6 112.9(3) . . . . ?
C3 N21 C1 N20 108.4(4) . . . . ?
C28 N8 C27 O5 -9.3(5) . . . . ?
C28 N8 C27 N6 169.5(3) . . . . ?
C28 N8 C26 N7 81.4(4) . . . . ?
C28 N8 C26 C22 -168.2(3) . . . . ?
C28 N8 C26 C25 -52.3(4) . . . . ?
C28 N10 C30 O3 3.2(5) . . . . ?
C28 N10 C30 N12 -175.0(3) . . . . ?
C28 N10 C31 N9 -76.8(4) . . . . ?
C28 N10 C31 C45 173.1(3) . . . . ?
C28 N10 C31 C32 58.4(4) . . . . ?
C35 N9 C29 N7 106.6(3) . . . . ?
C35 N9 C31 N10 -111.4(3) . . . . ?
C35 N9 C31 C45 -1.0(3) . . . . ?
C35 N9 C31 C32 113.5(3) . . . . ?
C35 N11 C37 N13 -105.7(4) . . . . ?
C35 N11 C45 N12 110.5(3) . . . . ?
C35 N11 C45 C31 -0.3(3) . . . . ?
C35 N11 C45 C34 -114.6(3) . . . . ?
C26 N7 C29 N9 82.7(4) . . . . ?
C26 N7 C21 O12 -178.5(3) . . . . ?
C26 N7 C21 N5 4.3(4) . . . . ?
C26 N8 C27 O5 -173.6(3) . . . . ?
C26 N8 C27 N6 5.1(4) . . . . ?
C26 N8 C28 N10 -86.8(4) . . . . ?
C26 C22 C23 C24 22.0(4) . . . . ?
C26 C25 C24 C23 39.5(4) . . . . ?
C40 N15 C46 N17 80.4(4) . . . . ?
C40 N15 C44 O7 174.9(3) . . . . ?
C40 N15 C44 N13 -2.4(4) . . . . ?
C40 N16 C38 O2 -171.3(3) . . . . ?
C40 N16 C38 N14 7.2(4) . . . . ?
C40 N16 C47 N18 -91.3(4) . . . . ?
C40 C39 C41 C42 27.6(3) . . . . ?
C40 C43 C42 C41 41.6(4) . . . . ?
C31 N9 C29 N7 -86.4(4) . . . . ?
C31 N9 C35 O8 -176.7(3) . . . . ?
C31 N9 C35 N11 0.9(4) . . . . ?
C31 N10 C30 O3 175.7(3) . . . . ?
C31 N10 C30 N12 -2.5(4) . . . . ?
C31 N10 C28 N8 82.1(4) . . . . ?
C31 C45 C34 C33 20.6(4) . . . . ?
C31 C45 C34 C0AA -22.2(5) . . . . ?
C31 C32 C33 C34 36.8(6) . . . . ?
C31 C32 C0AA C34 -35.3(6) . . . . ?
C5 N22 C4 O4 173.6(4) . . . . ?
C5 N22 C4 N23 -5.3(4) . . . . ?
C5 N22 C2 N19 91.6(4) . . . . ?
C5 N21 C3 O10 -173.9(3) . . . . ?
C5 N21 C3 N24 3.4(4) . . . . ?
C5 N21 C1 N20 -76.7(4) . . . . ?
C5 C9 C8 C7 -24.1(4) . . . . ?
C5 C6 C7 C8 -41.9(4) . . . . ?
C45 N12 C30 O3 -174.8(3) . . . . ?
C45 N12 C30 N10 3.3(4) . . . . ?
C45 N12 C36 N14 -86.3(4) . . . . ?
C45 N11 C37 N13 85.0(4) . . . . ?
C45 N11 C35 O8 177.3(3) . . . . ?
C45 N11 C35 N9 -0.3(4) . . . . ?
C45 C31 C32 C33 -22.4(5) . . . . ?
C45 C31 C32 C0AA 20.7(5) . . . . ?
C45 C34 C33 C32 -36.3(6) . . . . ?
C45 C34 C0AA C32 35.9(6) . . . . ?
C22 N5 C20 N3 -82.1(4) . . . . ?
C22 N5 C21 O12 179.9(3) . . . . ?
C22 N5 C21 N7 -2.9(4) . . . . ?
C22 N6 C27 O5 175.5(3) . . . . ?
C22 N6 C27 N8 -3.2(4) . . . . ?
C22 N6 C19 N4 90.6(4) . . . . ?
C22 C26 C25 C24 -25.3(4) . . . . ?
C22 C23 C24 C25 -38.6(4) . . . . ?
C36 N12 C30 O3 -7.7(5) . . . . ?
C36 N12 C30 N10 170.5(3) . . . . ?
C36 N12 C45 N11 79.8(4) . . . . ?
C36 N12 C45 C31 -169.4(3) . . . . ?
C36 N12 C45 C34 -54.8(4) . . . . ?
C36 N14 C38 O2 4.3(6) . . . . ?
C36 N14 C38 N16 -174.2(3) . . . . ?
C36 N14 C39 N13 -78.5(4) . . . . ?
C36 N14 C39 C40 171.5(3) . . . . ?
C36 N14 C39 C41 56.8(4) . . . . ?
C39 N13 C37 N11 -84.2(4) . . . . ?
C39 N13 C44 O7 -176.1(3) . . . . ?
C39 N13 C44 N15 1.2(4) . . . . ?
C39 N14 C38 O2 169.7(3) . . . . ?
C39 N14 C38 N16 -8.8(4) . . . . ?
C39 N14 C36 N12 85.0(4) . . . . ?
C39 C40 C43 C42 -24.1(4) . . . . ?
C39 C41 C42 C43 -43.0(4) . . . . ?
C49 N18 C54 O1 177.8(3) . . . . ?
C49 N18 C54 N19 0.7(4) . . . . ?
C49 N18 C47 N16 80.8(4) . . . . ?
C49 N17 C46 N15 -93.3(4) . . . . ?
C49 N17 C48 O9 -172.8(3) . . . . ?
C49 N17 C48 N20 5.7(4) . . . . ?
C49 C53 C52 C51 19.6(4) . . . . ?
C49 C50 C51 C52 41.3(4) . . . . ?
C12 N1 C17 O11 -173.4(3) . . . . ?
C12 N1 C17 N3 4.9(4) . . . . ?
C12 N1 C10 N24 -90.0(4) . . . . ?
C12 N2 C18 O6 176.0(3) . . . . ?
C12 N2 C18 N4 -2.4(4) . . . . ?
C12 N2 C11 N23 80.9(4) . . . . ?
C12 C16 C15 C14 27.2(3) . . . . ?
C12 C13 C14 C15 41.2(4) . . . . ?
C10 N24 C3 O10 0.6(5) . . . . ?
C10 N24 C3 N21 -176.8(3) . . . . ?
C10 N24 C9 N23 -72.7(4) . . . . ?
C10 N24 C9 C5 175.6(3) . . . . ?
C10 N24 C9 C8 62.2(4) . . . . ?
C10 N1 C17 O11 -7.4(5) . . . . ?
C10 N1 C17 N3 170.9(3) . . . . ?
C10 N1 C12 N2 82.8(4) . . . . ?
C10 N1 C12 C16 -166.7(3) . . . . ?
C10 N1 C12 C13 -52.0(4) . . . . ?
C25 C26 C22 N5 121.1(3) . . . . ?
C25 C26 C22 N6 -120.4(3) . . . . ?
C25 C26 C22 C23 2.0(3) . . . . ?
C1 N20 C53 N19 -85.9(4) . . . . ?
C1 N20 C53 C49 164.0(3) . . . . ?
C1 N20 C53 C52 48.4(4) . . . . ?
C1 N20 C48 O9 9.7(5) . . . . ?
C1 N20 C48 N17 -168.8(3) . . . . ?
C1 N21 C3 O10 1.5(5) . . . . ?
C1 N21 C3 N24 178.9(3) . . . . ?
C1 N21 C5 N22 72.5(4) . . . . ?
C1 N21 C5 C9 -176.7(3) . . . . ?
C1 N21 C5 C6 -62.6(4) . . . . ?
C9 N24 C3 O10 173.0(3) . . . . ?
C9 N24 C3 N21 -4.4(4) . . . . ?
C9 N24 C10 N1 79.1(4) . . . . ?
C9 N23 C11 N2 -91.9(4) . . . . ?
C9 N23 C4 O4 -174.5(4) . . . . ?
C9 N23 C4 N22 4.3(4) . . . . ?
C9 C5 C6 C7 26.5(4) . . . . ?
C9 C8 C7 C6 40.9(4) . . . . ?
C53 N20 C1 N21 91.4(4) . . . . ?
C53 N20 C48 O9 176.8(3) . . . . ?
C53 N20 C48 N17 -1.8(4) . . . . ?
C53 N19 C54 O1 -173.9(3) . . . . ?
C53 N19 C54 N18 3.2(4) . . . . ?
C53 N19 C2 N22 -77.9(4) . . . . ?
C53 C49 C50 C51 -28.5(4) . . . . ?
C53 C52 C51 C50 -37.5(4) . . . . ?
C16 N4 C19 N6 -82.6(4) . . . . ?
C16 N4 C18 O6 -178.3(3) . . . . ?
C16 N4 C18 N2 0.1(4) . . . . ?
C16 N3 C17 O11 171.5(3) . . . . ?
C16 N3 C17 N1 -6.8(4) . . . . ?
C16 N3 C20 N5 89.9(4) . . . . ?
C16 C12 C13 C14 -23.7(4) . . . . ?
C16 C15 C14 C13 -42.4(4) . . . . ?
C47 N18 C54 O1 -3.9(5) . . . . ?
C47 N18 C54 N19 179.0(3) . . . . ?
C47 N18 C49 N17 -71.3(4) . . . . ?
C47 N18 C49 C53 177.9(3) . . . . ?
C47 N18 C49 C50 64.6(4) . . . . ?
C47 N16 C38 O2 -4.7(6) . . . . ?
C47 N16 C38 N14 173.8(3) . . . . ?
C47 N16 C40 N15 80.0(4) . . . . ?
C47 N16 C40 C39 -169.0(3) . . . . ?
C47 N16 C40 C43 -54.1(4) . . . . ?
C48 N17 C46 N15 108.3(3) . . . . ?
C48 N17 C49 N18 -117.4(3) . . . . ?
C48 N17 C49 C53 -6.9(3) . . . . ?
C48 N17 C49 C50 107.6(3) . . . . ?
C48 N20 C1 N21 -103.1(4) . . . . ?
C48 N20 C53 N19 107.6(3) . . . . ?
C48 N20 C53 C49 -2.4(3) . . . . ?
C48 N20 C53 C52 -118.1(3) . . . . ?
C13 C12 C16 N4 116.8(3) . . . . ?
C13 C12 C16 N3 -124.4(3) . . . . ?
C13 C12 C16 C15 -2.2(3) . . . . ?
C11 N2 C18 O6 2.6(5) . . . . ?
C11 N2 C18 N4 -175.8(3) . . . . ?
C11 N2 C12 N1 -72.9(4) . . . . ?
C11 N2 C12 C16 176.6(3) . . . . ?
C11 N2 C12 C13 62.8(4) . . . . ?
C11 N23 C9 N24 83.7(4) . . . . ?
C11 N23 C9 C5 -164.9(3) . . . . ?
C11 N23 C9 C8 -50.3(4) . . . . ?
C11 N23 C4 O4 -11.0(6) . . . . ?
C11 N23 C4 N22 167.8(3) . . . . ?
C4 N22 C5 N21 114.6(3) . . . . ?
C4 N22 C5 C9 4.0(3) . . . . ?
C4 N22 C5 C6 -111.3(3) . . . . ?
C4 N22 C2 N19 -110.7(4) . . . . ?
C4 N23 C9 N24 -113.2(3) . . . . ?
C4 N23 C9 C5 -1.8(4) . . . . ?
C4 N23 C9 C8 112.9(3) . . . . ?
C4 N23 C11 N2 106.4(4) . . . . ?
C50 C49 C53 N20 -117.0(3) . . . . ?
C50 C49 C53 N19 125.0(3) . . . . ?
C50 C49 C53 C52 5.4(4) . . . . ?
C2 N22 C5 N21 -86.2(4) . . . . ?
C2 N22 C5 C9 163.1(3) . . . . ?
C2 N22 C5 C6 47.9(4) . . . . ?
C2 N22 C4 O4 13.6(6) . . . . ?
C2 N22 C4 N23 -165.3(3) . . . . ?
C2 N19 C54 O1 -1.5(5) . . . . ?
C2 N19 C54 N18 175.6(3) . . . . ?
C2 N19 C53 N20 72.4(4) . . . . ?
C2 N19 C53 C49 -177.6(3) . . . . ?
C2 N19 C53 C52 -63.1(4) . . . . ?
C43 C40 C39 N13 117.3(3) . . . . ?
C43 C40 C39 N14 -124.1(3) . . . . ?
C43 C40 C39 C41 -2.2(4) . . . . ?
C32 C31 C45 N12 122.0(3) . . . . ?
C32 C31 C45 N11 -120.0(3) . . . . ?
C32 C31 C45 C34 0.6(3) . . . . ?
C6 C5 C9 N24 -120.5(3) . . . . ?
C6 C5 C9 N23 120.5(3) . . . . ?
C6 C5 C9 C8 -1.3(4) . . . . ?

_platon_squeeze_details          
;
TITL A_a.res in P-1
CELL   14.1930   16.2980   17.1100     79.31     74.58     73.50
SPGR P-1
# Solvent Accessible Volume =       725
# Electrons Found in S.A.V. =       178
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.613 0.066 0.173 !       9.53 eA-3
Q102 0.669 0.454 0.310 !       7.81 eA-3
C103 0.871 0.417 0.276 !       7.11 eA-3
C104 0.815 0.044 0.167 !       6.72 eA-3
C105 0.983 0.273 0.365 !       6.68 eA-3
Q106 0.543 0.217 0.297 !       6.66 eA-3
Q107 0.844 0.294 0.146 !       6.38 eA-3
C108 0.819 0.122 0.302 !       6.34 eA-3
C109 0.171 0.269 0.295 !       3.95 eA-3
C110 0.171 0.313 0.229 !       3.79 eA-3
Q111 0.908 0.158 0.063 !       3.42 eA-3
Q112 0.258 0.311 0.185 !       3.15 eA-3
Q113 0.536 0.424 0.474 !       2.21 eA-3
Q114 0.294 0.208 0.218 !       1.87 eA-3
Q115 0.378 0.202 0.245 !       1.54 eA-3
Q116 0.967 0.085 0.031 !       1.48 eA-3
Q117 0.972 0.883 0.149 !       1.18 eA-3
Q118 0.659 0.232 0.342 !       1.16 eA-3
Q119 0.612 0.275 0.182 !       1.09 eA-3
Q120 0.986 0.777 0.247 !       0.94 eA-3
Q121 0.375 0.287 0.212 !       0.90 eA-3
Q122 0.049 0.582 0.308 !       0.89 eA-3
Q123 0.862 0.459-0.004 !       0.88 eA-3
Q124 0.622 0.515 0.048 !       0.88 eA-3
Q125 0.518 0.644 0.332 !       0.87 eA-3
Q126 0.609 0.106 0.258 !       0.86 eA-3
Q127 0.558 0.859 0.031 !       0.84 eA-3
Q128 0.628 0.031 0.489 !       0.84 eA-3
Q129 0.873 0.622 0.406 !       0.83 eA-3
Q130 0.624 0.666 0.457 !       0.82 eA-3
Q131 0.783 0.745 0.135 !       0.79 eA-3
Q132 0.047 0.015 0.287 !       0.77 eA-3
Q133 0.674 0.730 0.170 !       0.76 eA-3
Q134 0.188 0.710 0.168 !       0.75 eA-3
Q135 0.377 0.583 0.264 !       0.75 eA-3
Q136 0.887 0.800 0.019 !       0.74 eA-3
Q137 0.612 0.162 0.075 !       0.74 eA-3
C138 0.528 0.488 0.404 !       0.74 eA-3
Q139 0.123 0.628 0.312 !       0.73 eA-3
Q140 0.458 0.489 0.257 !       0.73 eA-3
Q141 0.155 0.940 0.105 !       0.73 eA-3
Q142 0.824 0.765 0.314 !       0.73 eA-3
Q143 0.454 0.289 0.476 !       0.73 eA-3
Q144 0.046 0.230 0.066 !       0.73 eA-3
Q145 0.502 0.698 0.265 !       0.73 eA-3
Q146 0.110 0.935 0.274 !       0.73 eA-3
Q147 0.347 0.889 0.214 !       0.73 eA-3
Q148 0.558 0.573 0.011 !       0.72 eA-3
Q149 0.863 0.988 0.429 !       0.71 eA-3
Q150 0.710 0.728 0.348 !       0.71 eA-3
Q151 0.951 0.918 0.453 !       0.71 eA-3
Q152 0.379 0.677 0.058 !       0.71 eA-3
Q153 0.450 0.993 0.453 !       0.71 eA-3
C154 0.873 0.253 0.340 !       0.70 eA-3
Q155 0.739 0.958 0.061 !       0.70 eA-3
Q156 0.639 0.859 0.080 !       0.69 eA-3
Q157 0.447 0.936 0.198 !       0.69 eA-3
Q158 0.809 0.918 0.329 !       0.69 eA-3
Q159 0.770 0.518 0.129 !       0.68 eA-3
Q160 0.302 0.797 0.353 !       0.68 eA-3
Q161 0.057 0.511 0.067 !       0.66 eA-3
Q162 0.984 0.925 0.174 !       0.66 eA-3
Q163 0.763 0.531 0.477 !       0.65 eA-3
Q164 0.234 0.645 0.015 !       0.65 eA-3
Q165 0.699 0.982 0.357 !       0.65 eA-3
Q166 0.778 0.614 0.217 !       0.65 eA-3
Q167 0.731 0.373-0.006 !       0.64 eA-3
Q168 0.235 0.746 0.479 !       0.63 eA-3
Q169 0.488 0.427 0.094 !       0.63 eA-3
C170 0.938 0.032 0.123 !       0.63 eA-3
Q171 0.132 0.839 0.482 !       0.63 eA-3
Q172 0.870 0.595 0.139 !       0.63 eA-3
Q173 0.346 0.438 0.328 !       0.61 eA-3
Q174 0.675 0.578 0.155 !       0.61 eA-3
Q175 0.625 0.887 0.343 !       0.60 eA-3
Q176 0.188 0.824 0.343 !       0.60 eA-3
Q177 0.190 0.122 0.062 !       0.60 eA-3
Q178 0.326 0.838 0.481 !       0.60 eA-3
Q179 0.747 0.558 0.108 !       0.59 eA-3
Q180 0.157 0.027 0.008 !       0.59 eA-3
Q181 0.170 0.499 0.116 !       0.59 eA-3
Q182 0.950 0.638 0.444 !       0.58 eA-3
Q183 0.747 0.921 0.375 !       0.58 eA-3
Q184 0.174 0.969 0.027 !       0.58 eA-3
Q185 0.722 0.538 0.445 !       0.57 eA-3
Q186 0.059 0.521 0.187 !       0.57 eA-3
Q187 0.473 0.750 0.267 !       0.56 eA-3
Q188 0.511 0.731 0.213 !       0.56 eA-3
Q189 0.124 0.187 0.061 !       0.56 eA-3
Q190 0.710 0.340 0.183 !       0.56 eA-3
Q191 0.296 0.668 0.207 !       0.55 eA-3
Q192 0.775 0.550 0.399 !       0.55 eA-3
Q193 0.284 0.729 0.070 !       0.55 eA-3
Q194 0.761 0.117 0.464 !       0.54 eA-3
Q195 0.290 0.092 0.043 !       0.54 eA-3
Q196 0.128 1.003 0.300 !       0.54 eA-3
Q197 0.651 0.391 0.269 !       0.54 eA-3
Q198 0.703 0.355 0.039 !       0.54 eA-3
Q199 0.143 0.387 0.045 !       0.54 eA-3
;
_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_zww_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2126724'
loop_
_audit_author_name
_audit_author_address
'jun zheng'
;Guizhou University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H12 Ni O6, C54 H68 N24 Ni O16, 4(Cl O4), H2 O'
_chemical_formula_sum            'C54 H82 Cl4 N24 Ni2 O39'
_chemical_formula_weight         1950.65
_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'
Cl Cl 0.1484 0.1585 '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                   21.326(5)
_cell_length_b                   22.267(6)
_cell_length_c                   22.325(6)
_cell_angle_alpha                92.482(7)
_cell_angle_beta                 97.727(8)
_cell_angle_gamma                97.905(6)
_cell_volume                     10385(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.5879.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.2085
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58044
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        24.692
_diffrn_reflns_theta_max         24.692
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13841
_reflns_number_total             33444
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2241
_refine_ls_number_reflns         33444
_refine_ls_number_restraints     722
_refine_ls_R_factor_all          0.2432
_refine_ls_R_factor_gt           0.1370
_refine_ls_restrained_S_all      1.204
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3692
_refine_ls_wR_factor_ref         0.4286
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H10B-O16W
 2.445 with sigma of 0.02
 H10A-O18
 1.9 with sigma of 0.02
 Ni4-H18C \\sim Ni4-H18D
 with sigma of 0.02
 Cl4-O33 \\sim Cl4-O34 \\sim Cl4-O35 \\sim Cl4-O36
 with sigma of 0.02
 O45-O46 \\sim O45-O47 \\sim O45-O48 \\sim O46-O47 \\sim O46-O48 \\sim O47-O48
 with sigma of 0.04
 O25-O26 \\sim O25-O27 \\sim O25-O28 \\sim O26-O27 \\sim O26-O28 \\sim O27-O28
 with sigma of 0.02
 O37-O38 \\sim O37-O39 \\sim O37-O40 \\sim O38-O39 \\sim O38-O40 \\sim O39-O40
 with sigma of 0.04
 O29-O30 \\sim O29-O31 \\sim O30-O31
 with sigma of 0.04
 O33-O34 \\sim O33-O36 \\sim O34-O36 \\sim O35-O36
 with sigma of 0.04
 O25-O26 \\sim O25-O28 \\sim O26-O27 \\sim O27-O28
 with sigma of 0.04
 Cl7-O45 \\sim Cl7-O46 \\sim Cl7-O47 \\sim Cl7-O48
 with sigma of 0.02
 Cl1-O25 \\sim Cl1-O26 \\sim Cl1-O27 \\sim Cl1-O28
 with sigma of 0.02
 O49-O50 \\sim O49-O51 \\sim O49-O52 \\sim O50-O51 \\sim O50-O52 \\sim O51-O52
 with sigma of 0.04
 Cl2-O37 \\sim Cl2-O38 \\sim Cl2-O39 \\sim Cl2-O40
 with sigma of 0.02
 Cl6-O49 \\sim Cl6-O50 \\sim Cl6-O51 \\sim Cl6-O52
 with sigma of 0.02
 Cl3-O29 \\sim Cl3-O30 \\sim Cl3-O31 \\sim Cl3-O32
 with sigma of 0.02
 O53-O55 \\sim O53-O56 \\sim O54-O55 \\sim O54-O56 \\sim O55-O56
 with sigma of 0.04
 Cl8-O53 \\sim Cl8-O54 \\sim Cl8-O55 \\sim Cl8-O56
 with sigma of 0.02
 O41-O43 \\sim O42-O44 \\sim O43-O44
 with sigma of 0.04
 Cl5-O41 \\sim Cl5-O42 \\sim Cl5-O43 \\sim Cl5-O44
 with sigma of 0.02
 O29-O30 \\sim O29-O31 \\sim O29-O32 \\sim O30-O31 \\sim O30-O32 \\sim O31-O32
 with sigma of 0.02
 O53-O54 \\sim O53-O55 \\sim O53-O56 \\sim O54-O55 \\sim O54-O56 \\sim O55-O56
 with sigma of 0.02
 Ni2-H10A \\sim Ni2-H10B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Ni1 \\sim O1W \\sim O2W \\sim O3W \\sim O4W \\sim O5W \\sim O6W: within 2.5A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Ni3 \\sim O11W \\sim O12W \\sim O13W \\sim O14W \\sim O15W \\sim O16W: within
2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl6 \\sim O49 \\sim O50 \\sim O51 \\sim O52: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl5 \\sim O41 \\sim O42 \\sim O43 \\sim O44: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl4 \\sim O33 \\sim O34 \\sim O35 \\sim O36: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl1 \\sim O25 \\sim O26 \\sim O27 \\sim O28: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl7 \\sim O45 \\sim O46 \\sim O47 \\sim O48: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl3 \\sim O29 \\sim O30 \\sim O31 \\sim O32: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl8 \\sim O53 \\sim O54 \\sim O55 \\sim O56: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl2 \\sim O37 \\sim O38 \\sim O39 \\sim O40: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O5W(H5WA,H5WB), O21W(H21C,H21D)
4.b Free rotating group:
 O10W(H10A,H10B), O18W(H18C,H18D), O22W(H22C,H22D)
4.c Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O6W(H6WA,
 H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB), O11W(H11A,H11B),
 O12W(H12C,H12D), O13W(H13C,H13D), O14W(H14C,H14D), O15W(H15A,H15B), O16W(H16A,
 H16B), O17W(H17C,H17D), O19W(H19A,H19B), O20W(H20A,H20B)
4.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C18(H18A,H18B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,
 H36B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B),
 C45(H45A,H45B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C53(H53A,H53B),
  C54(H54A,H54B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C62(H62A,
 H62B), C63(H63A,H63B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
 C71(H71A,H71B), C72(H72A,H72B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
  C80(H80A,H80B), C81(H81A,H81B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,
 H86B), C89(H89A,H89B), C90(H90A,H90B), C93(H93A,H93B), C94(H94A,H94B),
 C95(H95A,H95B), C98(H98A,H98B), C99(H99A,H99B), C102(H10C,H10D), C103(H10E,
 H10F), C104(H10G,H10H), C107(H10I,H10J), C108(H10K,H10L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.97200(9) 0.82119(12) 0.58737(9) 0.0922(8) Uani 1 1 d . U . . .
O1W O 1.0037(7) 0.7790(8) 0.5212(6) 0.156(5) Uani 1 1 d . U . . .
H1WA H 1.0432 0.7758 0.5315 0.234 Uiso 1 1 d GR . . . .
H1WB H 0.9850 0.7422 0.5165 0.234 Uiso 1 1 d GR . . . .
O2W O 1.0372(5) 0.7961(6) 0.6527(5) 0.095(3) Uani 1 1 d . U . . .
H2WA H 1.0482 0.7626 0.6414 0.142 Uiso 1 1 d GR . . . .
H2WB H 1.0713 0.8215 0.6559 0.142 Uiso 1 1 d GR . . . .
O3W O 0.9000(8) 0.7756(9) 0.6260(8) 0.191(6) Uani 1 1 d . U . . .
H3WA H 0.8577 0.7665 0.6005 0.286 Uiso 1 1 d GR . . . .
H3WB H 0.9039 0.7335 0.6355 0.286 Uiso 1 1 d GR . . . .
O4W O 0.9629(8) 0.8933(9) 0.6471(7) 0.180(6) Uani 1 1 d . U . . .
H4WA H 0.9330 0.9218 0.6316 0.271 Uiso 1 1 d GR . . . .
H4WB H 1.0013 0.9253 0.6593 0.271 Uiso 1 1 d GR . . . .
O5W O 0.9064(6) 0.8474(8) 0.5272(7) 0.160(5) Uani 1 1 d . U . . .
H5WA H 0.9110 0.8915 0.5098 0.240 Uiso 1 1 d R . . . .
H5WB H 0.9009 0.8266 0.4856 0.240 Uiso 1 1 d R . . . .
O6W O 1.0526(9) 0.8882(9) 0.5709(8) 0.191(6) Uani 1 1 d . U . . .
H6WA H 1.0892 0.8738 0.5781 0.287 Uiso 1 1 d GR . . . .
H6WB H 1.0582 0.9201 0.5970 0.287 Uiso 1 1 d GR . . . .
Ni2 Ni 0.62883(7) 0.78279(7) 0.91737(7) 0.0524(5) Uani 1 1 d D . . . .
O1 O 0.8059(4) 0.8299(5) 0.6014(4) 0.076(3) Uani 1 1 d . . . . .
O2 O 0.8841(4) 0.9078(5) 0.7357(4) 0.070(3) Uani 1 1 d . . . . .
O3 O 0.9540(4) 0.8172(4) 0.8454(4) 0.057(2) Uani 1 1 d . . . . .
O4 O 0.9716(4) 0.6641(4) 0.8363(4) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.8867(4) 0.5959(5) 0.7027(4) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.8117(4) 0.6743(5) 0.5875(4) 0.073(3) Uani 1 1 d . . . . .
O7 O 0.5712(4) 0.7634(4) 0.7251(4) 0.052(2) Uani 1 1 d . . . . .
O7W O 0.6519(4) 0.7166(4) 0.8613(4) 0.067(3) Uani 1 1 d . . . . .
H7WA H 0.6800 0.7320 0.8405 0.101 Uiso 1 1 d GR . . . .
H7WB H 0.6704 0.6916 0.8827 0.101 Uiso 1 1 d GR . . . .
O8 O 0.6496(4) 0.8464(4) 0.8588(3) 0.052(2) Uani 1 1 d . . . . .
O8W O 0.5968(5) 0.7150(5) 0.9718(5) 0.100(4) Uani 1 1 d . . . . .
H8WA H 0.5953 0.7180 1.0100 0.150 Uiso 1 1 d GR . . . .
H8WB H 0.5822 0.6776 0.9613 0.150 Uiso 1 1 d GR . . . .
O9 O 0.7176(4) 0.7858(3) 0.9677(3) 0.0472(19) Uani 1 1 d . . . . .
O9W O 0.6027(5) 0.8429(4) 0.9783(5) 0.081(3) Uani 1 1 d . . . . .
H9WA H 0.5756 0.8635 0.9596 0.121 Uiso 1 1 d GR . . . .
H9WB H 0.6347 0.8701 0.9924 0.121 Uiso 1 1 d GR . . . .
O10 O 0.7140(4) 0.6306(4) 0.9263(4) 0.053(2) Uani 1 1 d . . . . .
O10W O 0.5392(4) 0.7719(4) 0.8661(6) 0.093(4) Uani 1 1 d . . . . .
H10A H 0.5171 0.7994 0.8547 0.139 Uiso 1 1 d DG . . . .
H10B H 0.5149 0.7388 0.8544 0.139 Uiso 1 1 d DG . . . .
O11 O 0.6368(4) 0.5394(4) 0.7998(4) 0.065(2) Uani 1 1 d . . . . .
O12 O 0.5616(4) 0.6082(4) 0.6888(4) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.6981(5) 0.7856(5) 0.5836(4) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.6027(4) 0.7630(5) 0.6297(4) 0.050(3) Uani 1 1 d . . . . .
N3 N 0.7251(4) 0.8716(4) 0.6412(4) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.6306(4) 0.8463(4) 0.6893(4) 0.046(2) Uani 1 1 d . . . . .
N5 N 0.7811(4) 0.9293(5) 0.7324(4) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.6867(4) 0.9024(4) 0.7815(4) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.8421(4) 0.9307(5) 0.8223(4) 0.048(2) Uani 1 1 d . . . . .
N8 N 0.7481(4) 0.9115(4) 0.8739(4) 0.044(2) Uani 1 1 d . . . . .
N9 N 0.8918(4) 0.8718(4) 0.9001(4) 0.044(2) Uani 1 1 d . . . . .
N10 N 0.8002(4) 0.8616(4) 0.9557(4) 0.042(2) Uani 1 1 d . . . . .
N11 N 0.9200(4) 0.7860(4) 0.9340(4) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.8242(4) 0.7724(4) 0.9838(4) 0.047(2) Uani 1 1 d . . . . .
N13 N 0.9255(4) 0.6763(4) 0.9229(4) 0.049(2) Uani 1 1 d . . . . .
N14 N 0.8232(4) 0.6645(4) 0.9615(4) 0.048(2) Uani 1 1 d . . . . .
N15 N 0.8986(4) 0.5902(4) 0.8679(4) 0.042(2) Uani 1 1 d . . . . .
N16 N 0.7941(4) 0.5760(4) 0.9042(4) 0.050(2) Uani 1 1 d . . . . .
N17 N 0.8427(4) 0.5394(5) 0.7729(4) 0.051(3) Uani 1 1 d . . . . .
N18 N 0.7401(5) 0.5185(5) 0.8126(4) 0.052(3) Uani 1 1 d . . . . .
N19 N 0.7872(5) 0.5403(5) 0.6790(5) 0.055(3) Uani 1 1 d . . . . .
N20 N 0.6866(4) 0.5123(5) 0.7188(5) 0.054(3) Uani 1 1 d . . . . .
N21 N 0.7345(5) 0.5923(5) 0.6001(5) 0.055(3) Uani 1 1 d . . . . .
N22 N 0.6330(5) 0.5655(5) 0.6393(5) 0.056(3) Uani 1 1 d . . . . .
N23 N 0.7032(5) 0.6791(5) 0.5665(5) 0.059(3) Uani 1 1 d . . . . .
N24 N 0.6040(4) 0.6527(5) 0.6104(4) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.7499(7) 0.8285(6) 0.6076(5) 0.061(4) Uani 1 1 d . . . . .
C2 C 0.6363(5) 0.8024(6) 0.5928(5) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.5940(6) 0.8183(7) 0.5349(6) 0.064(4) Uani 1 1 d . . . . .
H3A H 0.6190 0.8258 0.5021 0.077 Uiso 1 1 calc R . . . .
H3B H 0.5590 0.7858 0.5218 0.077 Uiso 1 1 calc R . . . .
C4 C 0.5692(11) 0.8755(9) 0.5550(9) 0.132(8) Uani 1 1 d . . . . .
H4A H 0.5305 0.8653 0.5731 0.159 Uiso 1 1 calc R . . . .
H4B H 0.5598 0.8998 0.5209 0.159 Uiso 1 1 calc R . . . .
C5 C 0.6226(6) 0.9100(7) 0.6016(6) 0.069(4) Uani 1 1 d . . . . .
H5A H 0.6527 0.9357 0.5814 0.083 Uiso 1 1 calc R . . . .
H5B H 0.6049 0.9355 0.6294 0.083 Uiso 1 1 calc R . . . .
C6 C 0.6554(5) 0.8636(6) 0.6351(5) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.5995(5) 0.7880(5) 0.6859(5) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.6277(5) 0.8890(6) 0.7396(5) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.6168 0.9266 0.7236 0.063 Uiso 1 1 calc R . . . .
H8B H 0.5937 0.8726 0.7617 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7661(6) 0.9285(6) 0.6682(5) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.8055 0.9333 0.6506 0.063 Uiso 1 1 calc R . . . .
H9B H 0.7441 0.9629 0.6579 0.063 Uiso 1 1 calc R . . . .
C10 C 0.8413(5) 0.9215(6) 0.7619(6) 0.048(3) Uani 1 1 d . . . . .
C11 C 0.7419(5) 0.9501(5) 0.7770(6) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.7227(6) 1.0110(6) 0.7652(6) 0.060(4) Uani 1 1 d . . . . .
H12A H 0.6805 1.0141 0.7758 0.072 Uiso 1 1 calc R . . . .
H12B H 0.7238 1.0206 0.7233 0.072 Uiso 1 1 calc R . . . .
C13 C 0.7755(10) 1.0512(7) 0.8084(8) 0.112(7) Uani 1 1 d . . . . .
H13A H 0.8125 1.0621 0.7880 0.135 Uiso 1 1 calc R . . . .
H13B H 0.7603 1.0884 0.8207 0.135 Uiso 1 1 calc R . . . .
C14 C 0.7923(6) 1.0192(5) 0.8592(6) 0.055(3) Uani 1 1 d . . . . .
H14A H 0.7654 1.0259 0.8899 0.066 Uiso 1 1 calc R . . . .
H14B H 0.8365 1.0327 0.8764 0.066 Uiso 1 1 calc R . . . .
C15 C 0.7831(5) 0.9525(5) 0.8384(5) 0.045(3) Uani 1 1 d . . . . .
C16 C 0.6912(6) 0.8832(6) 0.8389(6) 0.050(3) Uani 1 1 d . . . . .
C17 C 0.7611(5) 0.9073(5) 0.9371(5) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.7208 0.8987 0.9528 0.046 Uiso 1 1 calc R . . . .
H17B H 0.7823 0.9465 0.9552 0.046 Uiso 1 1 calc R . . . .
C18 C 0.9003(5) 0.9266(5) 0.8658(5) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.9365 0.9256 0.8440 0.060 Uiso 1 1 calc R . . . .
H18B H 0.9093 0.9623 0.8937 0.060 Uiso 1 1 calc R . . . .
C19 C 0.9234(5) 0.8244(5) 0.8896(5) 0.041(3) Uani 1 1 d . . . . .
C20 C 0.8703(5) 0.8694(5) 0.9593(5) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.9046(5) 0.9182(6) 1.0075(5) 0.054(3) Uani 1 1 d . . . . .
H21A H 0.8796 0.9511 1.0112 0.065 Uiso 1 1 calc R . . . .
H21B H 0.9464 0.9346 0.9981 0.065 Uiso 1 1 calc R . . . .
C22 C 0.9103(6) 0.8835(6) 1.0658(6) 0.063(4) Uani 1 1 d . . . . .
H22A H 0.8700 0.8777 1.0820 0.075 Uiso 1 1 calc R . . . .
H22B H 0.9432 0.9048 1.0965 0.075 Uiso 1 1 calc R . . . .
C23 C 0.9285(5) 0.8218(5) 1.0442(5) 0.045(3) Uani 1 1 d . . . . .
H23A H 0.9739 0.8253 1.0417 0.054 Uiso 1 1 calc R . . . .
H23B H 0.9174 0.7905 1.0714 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8883(5) 0.8079(5) 0.9808(5) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.7739(6) 0.8040(6) 0.9679(5) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.8127(6) 0.7101(5) 1.0044(5) 0.046(3) Uani 1 1 d . . . . .
H26A H 0.8407 0.7078 1.0420 0.055 Uiso 1 1 calc R . . . .
H26B H 0.7689 0.7018 1.0126 0.055 Uiso 1 1 calc R . . . .
C27 C 0.9600(5) 0.7365(5) 0.9415(5) 0.044(3) Uani 1 1 d . . . . .
H27A H 0.9950 0.7445 0.9180 0.053 Uiso 1 1 calc R . . . .
H27B H 0.9784 0.7371 0.9837 0.053 Uiso 1 1 calc R . . . .
C28 C 0.9329(5) 0.6451(5) 0.8717(5) 0.044(3) Uani 1 1 d . . . . .
C29 C 0.8825(5) 0.6413(5) 0.9588(5) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.9163(7) 0.6266(6) 1.0208(6) 0.065(4) Uani 1 1 d . . . . .
H30A H 0.8868 0.6200 1.0502 0.078 Uiso 1 1 calc R . . . .
H30B H 0.9514 0.6581 1.0369 0.078 Uiso 1 1 calc R . . . .
C31 C 0.9404(7) 0.5670(6) 1.0015(6) 0.073(4) Uani 1 1 d . . . . .
H31A H 0.9784 0.5759 0.9821 0.087 Uiso 1 1 calc R . . . .
H31B H 0.9506 0.5439 1.0364 0.087 Uiso 1 1 calc R . . . .
C32 C 0.8852(7) 0.5310(6) 0.9568(6) 0.071(4) Uani 1 1 d . . . . .
H32A H 0.9003 0.5006 0.9320 0.085 Uiso 1 1 calc R . . . .
H32B H 0.8517 0.5115 0.9777 0.085 Uiso 1 1 calc R . . . .
C33 C 0.8633(6) 0.5799(5) 0.9203(5) 0.048(3) Uani 1 1 d . . . . .
C34 C 0.7730(6) 0.6264(6) 0.9302(6) 0.054(3) Uani 1 1 d . . . . .
C35 C 0.7505(6) 0.5218(6) 0.8781(6) 0.059(3) Uani 1 1 d . . . . .
H35A H 0.7680 0.4860 0.8917 0.071 Uiso 1 1 calc R . . . .
H35B H 0.7098 0.5218 0.8929 0.071 Uiso 1 1 calc R . . . .
C36 C 0.8981(5) 0.5438(6) 0.8178(6) 0.059(3) Uani 1 1 d . . . . .
H36A H 0.9360 0.5538 0.7985 0.071 Uiso 1 1 calc R . . . .
H36B H 0.9000 0.5045 0.8346 0.071 Uiso 1 1 calc R . . . .
C37 C 0.8418(6) 0.5620(6) 0.7164(6) 0.052(3) Uani 1 1 d . . . . .
C38 C 0.7862(7) 0.4956(6) 0.7735(6) 0.060(3) Uani 1 1 d . . . . .
C39 C 0.7968(7) 0.4296(5) 0.7836(6) 0.066(4) Uani 1 1 d . . . . .
H39A H 0.8377 0.4219 0.7730 0.079 Uiso 1 1 calc R . . . .
H39B H 0.7945 0.4201 0.8253 0.079 Uiso 1 1 calc R . . . .
C40 C 0.7411(8) 0.3933(6) 0.7405(7) 0.084(5) Uani 1 1 d . . . . .
H40A H 0.7008 0.3936 0.7562 0.100 Uiso 1 1 calc R . . . .
H40B H 0.7481 0.3516 0.7334 0.100 Uiso 1 1 calc R . . . .
C41 C 0.7422(7) 0.4286(6) 0.6815(7) 0.073(4) Uani 1 1 d . . . . .
H41A H 0.7033 0.4169 0.6532 0.088 Uiso 1 1 calc R . . . .
H41B H 0.7789 0.4225 0.6617 0.088 Uiso 1 1 calc R . . . .
C42 C 0.7476(6) 0.4958(5) 0.7085(5) 0.051(3) Uani 1 1 d . . . . .
C43 C 0.6849(5) 0.5268(5) 0.7788(5) 0.044(3) Uani 1 1 d . . . . .
C44 C 0.6330(6) 0.5123(6) 0.6728(6) 0.058(3) Uani 1 1 d . . . . .
H44A H 0.6310 0.4775 0.6446 0.069 Uiso 1 1 calc R . . . .
H44B H 0.5943 0.5068 0.6917 0.069 Uiso 1 1 calc R . . . .
C45 C 0.7776(6) 0.5502(6) 0.6181(6) 0.063(4) Uani 1 1 d . . . . .
H45A H 0.7616 0.5115 0.5959 0.075 Uiso 1 1 calc R . . . .
H45B H 0.8187 0.5647 0.6059 0.075 Uiso 1 1 calc R . . . .
C46 C 0.7558(7) 0.6502(7) 0.5823(6) 0.064(4) Uani 1 1 d . . . . .
C47 C 0.6643(5) 0.5756(6) 0.5840(5) 0.054(3) Uani 1 1 d . . . . .
C48 C 0.6418(6) 0.5275(6) 0.5333(6) 0.064(4) Uani 1 1 d . . . . .
H48A H 0.6293 0.4881 0.5483 0.077 Uiso 1 1 calc R . . . .
H48B H 0.6739 0.5245 0.5068 0.077 Uiso 1 1 calc R . . . .
C49 C 0.5848(7) 0.5535(8) 0.5021(7) 0.091(5) Uani 1 1 d . . . . .
H49A H 0.5491 0.5458 0.5249 0.110 Uiso 1 1 calc R . . . .
H49B H 0.5718 0.5341 0.4618 0.110 Uiso 1 1 calc R . . . .
C50 C 0.6036(7) 0.6236(7) 0.4982(7) 0.085(5) Uani 1 1 d . . . . .
H50A H 0.5665 0.6446 0.4921 0.102 Uiso 1 1 calc R . . . .
H50B H 0.6303 0.6330 0.4670 0.102 Uiso 1 1 calc R . . . .
C51 C 0.6421(6) 0.6375(6) 0.5643(5) 0.054(3) Uani 1 1 d . . . . .
C52 C 0.5960(6) 0.6099(6) 0.6500(6) 0.054(3) Uani 1 1 d . . . . .
C53 C 0.5666(5) 0.7021(5) 0.6080(6) 0.052(3) Uani 1 1 d . . . . .
H53A H 0.5324 0.6928 0.6321 0.062 Uiso 1 1 calc R . . . .
H53B H 0.5471 0.7042 0.5665 0.062 Uiso 1 1 calc R . . . .
C54 C 0.7053(7) 0.7348(6) 0.5412(6) 0.069(4) Uani 1 1 d . . . . .
H54A H 0.6716 0.7318 0.5070 0.083 Uiso 1 1 calc R . . . .
H54B H 0.7458 0.7440 0.5260 0.083 Uiso 1 1 calc R . . . .
Ni3 Ni 0.47218(9) 0.58738(10) 0.82147(12) 0.0929(7) Uani 1 1 d . U . . .
O11W O 0.5368(5) 0.6521(5) 0.7968(5) 0.087(3) Uani 1 1 d . U . . .
H11A H 0.5400 0.6456 0.7593 0.130 Uiso 1 1 d GR . . . .
H11B H 0.5739 0.6489 0.8152 0.130 Uiso 1 1 d GR . . . .
O12W O 0.5507(9) 0.5698(8) 0.8874(9) 0.186(6) Uani 1 1 d . U . . .
H12C H 0.5789 0.5528 0.8692 0.278 Uiso 1 1 d GR . . . .
H12D H 0.5384 0.5419 0.9120 0.278 Uiso 1 1 d GR . . . .
O13W O 0.5006(8) 0.5195(6) 0.7731(10) 0.163(5) Uani 1 1 d . U . . .
H13C H 0.5394 0.5154 0.7876 0.244 Uiso 1 1 d GR . . . .
H13D H 0.5036 0.5289 0.7362 0.244 Uiso 1 1 d GR . . . .
O14W O 0.4055(6) 0.5274(8) 0.8471(9) 0.170(5) Uani 1 1 d . U . . .
H14C H 0.4123 0.5200 0.8866 0.255 Uiso 1 1 d GR . . . .
H14D H 0.4056 0.4903 0.8297 0.255 Uiso 1 1 d GR . . . .
O15W O 0.3985(7) 0.6199(9) 0.7751(8) 0.170(6) Uani 1 1 d . U . . .
H15A H 0.3773 0.6512 0.7960 0.255 Uiso 1 1 d GR . . . .
H15B H 0.3572 0.5912 0.7616 0.255 Uiso 1 1 d GR . . . .
O16W O 0.4586(6) 0.6470(7) 0.8910(8) 0.153(5) Uani 1 1 d D U . . .
H16A H 0.4544 0.6316 0.9330 0.229 Uiso 1 1 d GR . . . .
H16B H 0.4168 0.6630 0.8865 0.229 Uiso 1 1 d GR . . . .
Ni4 Ni 0.12877(7) 0.91722(8) 0.78275(7) 0.0532(5) Uani 1 1 d D . . . .
O13 O 0.3855(4) 0.7366(4) 0.9065(4) 0.066(3) Uani 1 1 d . . . . .
O14 O 0.3047(4) 0.6016(4) 0.8283(4) 0.071(3) Uani 1 1 d . . . . .
O15 O 0.3117(4) 0.5867(5) 0.6731(4) 0.076(3) Uani 1 1 d . . . . .
O16 O 0.3877(4) 0.7022(4) 0.5970(4) 0.061(2) Uani 1 1 d . . . . .
O17 O 0.4711(4) 0.8364(4) 0.6642(3) 0.052(2) Uani 1 1 d . . . . .
O17W O 0.1504(4) 0.8620(4) 0.7162(4) 0.058(2) Uani 1 1 d . . . . .
H17C H 0.1734 0.8831 0.6940 0.086 Uiso 1 1 d GR . . . .
H17D H 0.1745 0.8374 0.7317 0.086 Uiso 1 1 d GR . . . .
O18 O 0.4539(4) 0.8454(4) 0.8177(3) 0.054(2) Uani 1 1 d D . . . .
O18W O 0.0386(5) 0.8653(6) 0.7713(4) 0.088(3) Uani 1 1 d . . . . .
H18C H 0.0297 0.8388 0.7964 0.132 Uiso 1 1 d DG . . . .
H18D H 0.0232 0.8479 0.7369 0.132 Uiso 1 1 d DG . . . .
O19 O 0.2148(4) 0.9260(4) 0.6308(4) 0.054(2) Uani 1 1 d . . . . .
O19W O 0.0988(5) 0.9720(5) 0.7150(5) 0.092(3) Uani 1 1 d . . . . .
H19A H 0.0585 0.9732 0.7139 0.138 Uiso 1 1 d GR . . . .
H19B H 0.1017 0.9559 0.6798 0.138 Uiso 1 1 d GR . . . .
O20 O 0.1366(4) 0.7989(4) 0.5400(4) 0.066(2) Uani 1 1 d . . . . .
O20W O 0.1051(5) 0.9774(4) 0.8446(4) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.1050 0.9614 0.8788 0.118 Uiso 1 1 d GR . . . .
H20B H 0.0662 0.9829 0.8344 0.118 Uiso 1 1 d GR . . . .
O21 O 0.0630(4) 0.6906(4) 0.6082(4) 0.067(3) Uani 1 1 d . . . . .
O22 O 0.0709(3) 0.7244(4) 0.7636(4) 0.051(2) Uani 1 1 d . . . . .
O23 O 0.1498(3) 0.8593(4) 0.8470(3) 0.0450(19) Uani 1 1 d . . . . .
O24 O 0.2182(4) 0.9674(4) 0.7862(3) 0.051(2) Uani 1 1 d . . . . .
N25 N 0.1341(4) 0.6396(5) 0.5664(4) 0.052(3) Uani 1 1 d . . . . .
N26 N 0.2336(4) 0.6013(5) 0.5914(5) 0.055(3) Uani 1 1 d . . . . .
N27 N 0.1036(4) 0.6106(4) 0.6532(4) 0.047(2) Uani 1 1 d . . . . .
N28 N 0.2017(4) 0.5677(5) 0.6793(5) 0.057(3) Uani 1 1 d . . . . .
N29 N 0.1018(4) 0.6312(4) 0.7616(4) 0.042(2) Uani 1 1 d . . . . .
N30 N 0.1985(4) 0.5816(4) 0.7857(4) 0.050(3) Uani 1 1 d . . . . .
N31 N 0.1312(4) 0.6913(4) 0.8454(4) 0.044(2) Uani 1 1 d . . . . .
N32 N 0.2241(4) 0.6406(4) 0.8724(4) 0.047(2) Uani 1 1 d . . . . .
N33 N 0.1860(4) 0.7825(5) 0.9033(4) 0.049(3) Uani 1 1 d . . . . .
N34 N 0.2815(4) 0.7325(5) 0.9300(4) 0.052(3) Uani 1 1 d . . . . .
N35 N 0.2474(4) 0.8728(4) 0.9111(4) 0.041(2) Uani 1 1 d . . . . .
N36 N 0.3419(4) 0.8219(4) 0.9314(4) 0.044(2) Uani 1 1 d . . . . .
N37 N 0.3009(4) 0.9542(4) 0.8620(4) 0.040(2) Uani 1 1 d . . . . .
N38 N 0.3928(4) 0.9006(4) 0.8723(4) 0.046(2) Uani 1 1 d . . . . .
N39 N 0.3243(4) 0.9826(4) 0.7715(4) 0.044(2) Uani 1 1 d . . . . .
N40 N 0.4214(4) 0.9339(4) 0.7850(4) 0.045(2) Uani 1 1 d . . . . .
N41 N 0.3215(4) 0.9602(4) 0.6644(4) 0.043(2) Uani 1 1 d . . . . .
N42 N 0.4259(4) 0.9223(4) 0.6759(4) 0.044(2) Uani 1 1 d . . . . .
N43 N 0.2954(4) 0.9038(4) 0.5768(4) 0.045(2) Uani 1 1 d . . . . .
N44 N 0.3995(4) 0.8681(4) 0.5902(4) 0.047(2) Uani 1 1 d . . . . .
N45 N 0.2401(5) 0.8119(5) 0.5178(4) 0.053(3) Uani 1 1 d . . . . .
N46 N 0.3419(4) 0.7717(5) 0.5388(5) 0.056(3) Uani 1 1 d . . . . .
N47 N 0.1860(4) 0.7186(5) 0.5120(4) 0.047(2) Uani 1 1 d . . . . .
N48 N 0.2883(5) 0.6807(5) 0.5402(4) 0.058(3) Uani 1 1 d . . . . .
C55 C 0.1828(6) 0.7769(7) 0.5271(6) 0.060(4) Uani 1 1 d . . . . .
C56 C 0.2839(6) 0.7746(6) 0.4954(5) 0.054(3) Uani 1 1 d . . . . .
C57 C 0.2956(7) 0.7835(6) 0.4301(5) 0.063(4) Uani 1 1 d . . . . .
H57A H 0.2924 0.8249 0.4197 0.076 Uiso 1 1 calc R . . . .
H57B H 0.3376 0.7743 0.4241 0.076 Uiso 1 1 calc R . . . .
C58 C 0.2438(9) 0.7395(8) 0.3926(7) 0.098(6) Uani 1 1 d . . . . .
H58A H 0.2543 0.7317 0.3523 0.118 Uiso 1 1 calc R . . . .
H58B H 0.2031 0.7548 0.3892 0.118 Uiso 1 1 calc R . . . .
C59 C 0.2418(7) 0.6821(8) 0.4281(6) 0.078(4) Uani 1 1 d . . . . .
H59A H 0.2779 0.6610 0.4232 0.094 Uiso 1 1 calc R . . . .
H59B H 0.2024 0.6545 0.4157 0.094 Uiso 1 1 calc R . . . .
C60 C 0.2458(5) 0.7089(5) 0.4952(5) 0.048(3) Uani 1 1 d . . . . .
C61 C 0.3440(6) 0.7167(6) 0.5637(6) 0.051(3) Uani 1 1 d . . . . .
C62 C 0.2763(6) 0.6149(6) 0.5486(6) 0.059(3) Uani 1 1 d . . . . .
H62A H 0.2585 0.5935 0.5101 0.071 Uiso 1 1 calc R . . . .
H62B H 0.3166 0.6008 0.5623 0.071 Uiso 1 1 calc R . . . .
C63 C 0.1320(5) 0.6729(6) 0.5116(5) 0.053(3) Uani 1 1 d . . . . .
H63A H 0.1296 0.6444 0.4770 0.064 Uiso 1 1 calc R . . . .
H63B H 0.0934 0.6918 0.5068 0.064 Uiso 1 1 calc R . . . .
C64 C 0.0951(5) 0.6497(6) 0.6094(6) 0.053(3) Uani 1 1 d . . . . .
C65 C 0.1649(5) 0.5846(6) 0.5759(5) 0.052(3) Uani 1 1 d . . . . .
C66 C 0.1420(7) 0.5326(7) 0.5295(6) 0.070(4) Uani 1 1 d . . . . .
H66A H 0.1296 0.5471 0.4899 0.084 Uiso 1 1 calc R . . . .
H66B H 0.1747 0.5068 0.5268 0.084 Uiso 1 1 calc R . . . .
C67 C 0.0857(8) 0.4996(8) 0.5533(8) 0.097(5) Uani 1 1 d . . . . .
H67A H 0.0745 0.4589 0.5341 0.117 Uiso 1 1 calc R . . . .
H67B H 0.0490 0.5210 0.5456 0.117 Uiso 1 1 calc R . . . .
C68 C 0.1060(7) 0.4972(6) 0.6215(6) 0.074(4) Uani 1 1 d . . . . .
H68A H 0.1334 0.4664 0.6304 0.089 Uiso 1 1 calc R . . . .
H68B H 0.0694 0.4902 0.6431 0.089 Uiso 1 1 calc R . . . .
C69 C 0.1444(5) 0.5644(5) 0.6367(6) 0.048(3) Uani 1 1 d . . . . .
C70 C 0.2534(7) 0.5841(6) 0.6514(6) 0.063(4) Uani 1 1 d . . . . .
C71 C 0.2080(6) 0.5424(7) 0.7373(6) 0.064(4) Uani 1 1 d . . . . .
H71A H 0.1773 0.5056 0.7354 0.077 Uiso 1 1 calc R . . . .
H71B H 0.2504 0.5309 0.7458 0.077 Uiso 1 1 calc R . . . .
C72 C 0.0661(5) 0.6103(6) 0.7040(5) 0.058(3) Uani 1 1 d . . . . .
H72A H 0.0328 0.6355 0.6949 0.070 Uiso 1 1 calc R . . . .
H72B H 0.0453 0.5691 0.7069 0.070 Uiso 1 1 calc R . . . .
C73 C 0.0981(5) 0.6854(5) 0.7878(5) 0.036(3) Uani 1 1 d . . . . .
C74 C 0.1383(5) 0.5928(5) 0.8025(5) 0.044(3) Uani 1 1 d . . . . .
C75 C 0.0948(7) 0.5354(6) 0.8172(7) 0.077(4) Uani 1 1 d . . . . .
H75A H 0.1184 0.5013 0.8230 0.092 Uiso 1 1 calc R . . . .
H75B H 0.0587 0.5241 0.7856 0.092 Uiso 1 1 calc R . . . .
C76 C 0.0729(10) 0.5579(9) 0.8784(8) 0.127(8) Uani 1 1 d . . . . .
H76A H 0.0347 0.5770 0.8696 0.152 Uiso 1 1 calc R . . . .
H76B H 0.0633 0.5238 0.9028 0.152 Uiso 1 1 calc R . . . .
C77 C 0.1236(6) 0.6004(7) 0.9101(6) 0.065(4) Uani 1 1 d . . . . .
H77A H 0.1534 0.5793 0.9348 0.078 Uiso 1 1 calc R . . . .
H77B H 0.1069 0.6282 0.9364 0.078 Uiso 1 1 calc R . . . .
C78 C 0.1571(5) 0.6350(5) 0.8642(5) 0.044(3) Uani 1 1 d . . . . .
C79 C 0.2489(6) 0.6076(6) 0.8287(6) 0.056(3) Uani 1 1 d . . . . .
C80 C 0.2651(5) 0.6669(5) 0.9274(5) 0.047(3) Uani 1 1 d . . . . .
H80A H 0.2437 0.6560 0.9619 0.057 Uiso 1 1 calc R . . . .
H80B H 0.3043 0.6490 0.9311 0.057 Uiso 1 1 calc R . . . .
C81 C 0.1280(5) 0.7416(5) 0.8899(5) 0.045(3) Uani 1 1 d . . . . .
H81A H 0.0940 0.7639 0.8743 0.054 Uiso 1 1 calc R . . . .
H81B H 0.1172 0.7246 0.9271 0.054 Uiso 1 1 calc R . . . .
C82 C 0.1914(5) 0.8409(5) 0.8826(5) 0.042(3) Uani 1 1 d . . . . .
C83 C 0.2420(5) 0.7752(5) 0.9504(5) 0.039(3) Uani 1 1 d . . . . .
C84 C 0.2226(6) 0.7659(6) 1.0119(6) 0.063(4) Uani 1 1 d . . . . .
H84A H 0.2209 0.7237 1.0216 0.076 Uiso 1 1 calc R . . . .
H84B H 0.1813 0.7787 1.0146 0.076 Uiso 1 1 calc R . . . .
C85 C 0.2754(9) 0.8061(9) 1.0534(7) 0.108(6) Uani 1 1 d . . . . .
H85A H 0.2606 0.8173 1.0909 0.130 Uiso 1 1 calc R . . . .
H85B H 0.3121 0.7851 1.0627 0.130 Uiso 1 1 calc R . . . .
C86 C 0.2924(6) 0.8603(6) 1.0202(5) 0.056(3) Uani 1 1 d . . . . .
H86A H 0.3363 0.8786 1.0336 0.068 Uiso 1 1 calc R . . . .
H86B H 0.2643 0.8903 1.0259 0.068 Uiso 1 1 calc R . . . .
C87 C 0.2836(5) 0.8361(5) 0.9533(5) 0.042(3) Uani 1 1 d . . . . .
C88 C 0.3401(6) 0.7601(6) 0.9201(5) 0.054(3) Uani 1 1 d . . . . .
C89 C 0.3975(5) 0.8658(5) 0.9253(5) 0.047(3) Uani 1 1 d . . . . .
H89A H 0.4060 0.8940 0.9609 0.056 Uiso 1 1 calc R . . . .
H89B H 0.4341 0.8443 0.9254 0.056 Uiso 1 1 calc R . . . .
C90 C 0.2607(5) 0.9387(5) 0.9068(5) 0.044(3) Uani 1 1 d . . . . .
H90A H 0.2207 0.9546 0.8968 0.053 Uiso 1 1 calc R . . . .
H90B H 0.2813 0.9575 0.9458 0.053 Uiso 1 1 calc R . . . .
C91 C 0.2778(6) 0.9697(5) 0.8042(5) 0.046(3) Uani 1 1 d . . . . .
C92 C 0.3710(5) 0.9593(5) 0.8693(5) 0.045(3) Uani 1 1 d . . . . .
C93 C 0.4042(5) 1.0084(6) 0.9171(5) 0.059(4) Uani 1 1 d . . . . .
H93A H 0.3789 1.0125 0.9496 0.070 Uiso 1 1 calc R . . . .
H93B H 0.4461 0.9996 0.9340 0.070 Uiso 1 1 calc R . . . .
C94 C 0.4099(6) 1.0651(6) 0.8825(6) 0.061(4) Uani 1 1 d . . . . .
H94A H 0.3698 1.0815 0.8774 0.073 Uiso 1 1 calc R . . . .
H94B H 0.4431 1.0959 0.9034 0.073 Uiso 1 1 calc R . . . .
C95 C 0.4267(6) 1.0452(5) 0.8225(5) 0.052(3) Uani 1 1 d . . . . .
H95A H 0.4721 1.0433 0.8253 0.062 Uiso 1 1 calc R . . . .
H95B H 0.4150 1.0729 0.7920 0.062 Uiso 1 1 calc R . . . .
C96 C 0.3875(5) 0.9814(5) 0.8072(5) 0.039(3) Uani 1 1 d . . . . .
C97 C 0.4257(5) 0.8894(6) 0.8228(5) 0.042(3) Uani 1 1 d . . . . .
C98 C 0.4598(5) 0.9414(5) 0.7360(5) 0.044(3) Uani 1 1 d . . . . .
H98A H 0.4776 0.9839 0.7363 0.053 Uiso 1 1 calc R . . . .
H98B H 0.4953 0.9185 0.7439 0.053 Uiso 1 1 calc R . . . .
C99 C 0.3122(5) 1.0041(5) 0.7098(5) 0.051(3) Uani 1 1 d . . . . .
H99A H 0.2687 1.0130 0.7022 0.061 Uiso 1 1 calc R . . . .
H99B H 0.3408 1.0415 0.7072 0.061 Uiso 1 1 calc R . . . .
C100 C 0.2730(6) 0.9308(6) 0.6249(5) 0.049(3) Uani 1 1 d . . . . .
C101 C 0.3831(6) 0.9576(5) 0.6401(5) 0.050(3) Uani 1 1 d . . . . .
C102 C 0.4185(6) 1.0209(5) 0.6261(5) 0.054(3) Uani 1 1 d . . . . .
H10C H 0.3894 1.0505 0.6192 0.065 Uiso 1 1 calc R . . . .
H10D H 0.4530 1.0367 0.6581 0.065 Uiso 1 1 calc R . . . .
C103 C 0.4441(7) 1.0027(6) 0.5675(6) 0.070(4) Uani 1 1 d . . . . .
H10E H 0.4808 0.9816 0.5764 0.085 Uiso 1 1 calc R . . . .
H10F H 0.4561 1.0380 0.5454 0.085 Uiso 1 1 calc R . . . .
C104 C 0.3837(7) 0.9579(7) 0.5295(6) 0.077(4) Uani 1 1 d . . . . .
H10G H 0.3505 0.9803 0.5122 0.093 Uiso 1 1 calc R . . . .
H10H H 0.3968 0.9334 0.4977 0.093 Uiso 1 1 calc R . . . .
C105 C 0.3627(6) 0.9199(6) 0.5799(5) 0.050(3) Uani 1 1 d . . . . .
C106 C 0.4357(6) 0.8705(6) 0.6453(5) 0.048(3) Uani 1 1 d . . . . .
C107 C 0.3991(6) 0.8185(6) 0.5447(6) 0.065(4) Uani 1 1 d . . . . .
H10I H 0.4368 0.7991 0.5552 0.078 Uiso 1 1 calc R . . . .
H10J H 0.4019 0.8355 0.5058 0.078 Uiso 1 1 calc R . . . .
C108 C 0.2507(6) 0.8776(6) 0.5225(5) 0.055(3) Uani 1 1 d . . . . .
H10K H 0.2100 0.8922 0.5234 0.066 Uiso 1 1 calc R . . . .
H10L H 0.2676 0.8920 0.4866 0.066 Uiso 1 1 calc R . . . .
Cl1 Cl 0.77038(19) 0.7261(2) 0.7661(2) 0.0885(13) Uani 1 1 d D U . . .
O25 O 0.8002(6) 0.7556(7) 0.7237(6) 0.169(4) Uani 1 1 d D U . . .
O26 O 0.8120(6) 0.6994(7) 0.8018(6) 0.163(4) Uani 1 1 d D U . . .
O27 O 0.7215(7) 0.6825(7) 0.7387(7) 0.204(5) Uani 1 1 d D U . . .
O28 O 0.7406(7) 0.7664(6) 0.7949(7) 0.171(4) Uani 1 1 d D U . . .
Cl2 Cl 0.58788(14) 0.98791(15) 0.90720(15) 0.0580(8) Uani 1 1 d D U . . .
O37 O 0.5860(5) 0.9817(5) 0.8421(4) 0.092(3) Uani 1 1 d D U . . .
O38 O 0.5452(4) 0.9383(4) 0.9262(4) 0.081(3) Uani 1 1 d D U . . .
O39 O 0.5660(4) 1.0423(4) 0.9266(4) 0.075(2) Uani 1 1 d D U . . .
O40 O 0.6505(3) 0.9841(4) 0.9369(4) 0.064(2) Uani 1 1 d D U . . .
Cl3 Cl 0.6036(3) 1.0935(3) 0.6591(3) 0.1275(19) Uani 1 1 d D U . . .
O29 O 0.6486(7) 1.1371(6) 0.7000(6) 0.188(5) Uani 1 1 d D U . . .
O30 O 0.6532(7) 1.0668(7) 0.6230(7) 0.182(5) Uani 1 1 d D U . . .
O31 O 0.5632(6) 1.1179(6) 0.6163(6) 0.166(5) Uani 1 1 d D U . . .
O32 O 0.5770(6) 1.0437(6) 0.6901(6) 0.166(5) Uani 1 1 d D U . . .
Cl4 Cl 0.4379(2) 0.6625(3) 0.4174(2) 0.1049(15) Uani 1 1 d D U . . .
O33 O 0.4717(7) 0.7086(7) 0.4547(7) 0.178(5) Uani 1 1 d D U . . .
O34 O 0.4764(8) 0.6231(8) 0.3997(8) 0.192(5) Uani 1 1 d D U . . .
O35 O 0.3975(7) 0.6820(8) 0.3700(7) 0.175(5) Uani 1 1 d D U . . .
O36 O 0.3977(8) 0.6274(8) 0.4499(7) 0.188(5) Uani 1 1 d D U . . .
Cl5 Cl 0.2705(2) 0.7659(2) 0.7260(2) 0.0890(13) Uani 1 1 d D U . . .
O41 O 0.3087(7) 0.7971(8) 0.6938(8) 0.178(5) Uani 1 1 d D U . . .
O42 O 0.2978(8) 0.7243(7) 0.7577(8) 0.172(5) Uani 1 1 d D U . . .
O43 O 0.2193(7) 0.7449(8) 0.6861(8) 0.196(5) Uani 1 1 d D U . . .
O44 O 0.2404(8) 0.7902(8) 0.7669(7) 0.169(4) Uani 1 1 d D U . . .
Cl6 Cl 0.08781(14) 0.90685(15) 0.98790(15) 0.0587(8) Uani 1 1 d D U . . .
O49 O 0.0860(5) 0.8432(4) 0.9820(5) 0.091(3) Uani 1 1 d D U . . .
O50 O 0.0676(4) 0.9259(4) 1.0422(4) 0.072(2) Uani 1 1 d D U . . .
O51 O 0.1514(3) 0.9363(4) 0.9845(4) 0.071(2) Uani 1 1 d D U . . .
O52 O 0.0450(4) 0.9259(4) 0.9388(4) 0.077(3) Uani 1 1 d D U . . .
Cl7 Cl 0.0636(2) 0.5812(3) 0.3380(3) 0.1132(16) Uani 1 1 d D U . . .
O45 O 0.1123(7) 0.5507(8) 0.3706(8) 0.189(5) Uani 1 1 d D U . . .
O46 O 0.0298(7) 0.5428(8) 0.2917(7) 0.187(5) Uani 1 1 d D U . . .
O47 O 0.0285(7) 0.5969(8) 0.3806(7) 0.186(5) Uani 1 1 d D U . . .
O48 O 0.1048(7) 0.6296(7) 0.3190(7) 0.175(5) Uani 1 1 d D U . . .
Cl8 Cl 0.1038(3) 0.6589(3) 1.0938(2) 0.1277(19) Uani 1 1 d D U . . .
O53 O 0.0770(6) 0.6885(6) 1.0426(6) 0.156(4) Uani 1 1 d D U . . .
O54 O 0.1561(7) 0.6250(7) 1.0688(6) 0.177(5) Uani 1 1 d D U . . .
O55 O 0.0628(6) 0.6140(6) 1.1160(6) 0.171(5) Uani 1 1 d D U . . .
O56 O 0.1439(7) 0.7012(6) 1.1385(6) 0.181(5) Uani 1 1 d D U . . .
O21W O 0.9328(4) 0.7263(4) 0.7392(4) 0.058(2) Uani 1 1 d . . . . .
H21C H 0.9301 0.7625 0.7298 0.087 Uiso 1 1 d R . . . .
H21D H 0.8944 0.7085 0.7332 0.087 Uiso 1 1 d R . . . .
O22W O 0.4329(4) 0.7405(4) 0.7261(4) 0.054(2) Uani 1 1 d . . . . .
H22C H 0.3958 0.7450 0.7336 0.080 Uiso 1 1 d G . . . .
H22D H 0.4280 0.7054 0.7080 0.080 Uiso 1 1 d G . . . .


_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 O1W 1.960(12) . ?
Ni1 O2W 2.028(10) . ?
Ni1 O3W 2.034(17) . ?
Ni1 O4W 2.088(17) . ?
Ni1 O5W 1.972(12) . ?
Ni1 O6W 2.196(18) . ?
O1W H1WA 0.8551 . ?
O1W H1WB 0.8557 . ?
O2W H2WA 0.8511 . ?
O2W H2WB 0.8507 . ?
O3W H3WA 0.9892 . ?
O3W H3WB 0.9828 . ?
O4W H4WA 0.9994 . ?
O4W H4WB 1.0092 . ?
O5W H5WA 1.0680 . ?
O5W H5WB 1.0045 . ?
O6W H6WA 0.8820 . ?
O6W H6WB 0.8837 . ?
Ni2 O7W 2.046(8) . ?
Ni2 O8 2.015(8) . ?
Ni2 O8W 2.080(10) . ?
Ni2 O9 2.058(8) . ?
Ni2 O9W 2.050(9) . ?
Ni2 O10W 2.070(9) . ?
O1 C1 1.217(15) . ?
O2 C10 1.212(12) . ?
O3 C19 1.269(12) . ?
O4 C28 1.262(13) . ?
O5 C37 1.215(14) . ?
O6 C46 1.228(16) . ?
O7 C7 1.234(13) . ?
O7W H7WA 0.8523 . ?
O7W H7WB 0.8519 . ?
O8 C16 1.262(14) . ?
O8W H8WA 0.8574 . ?
O8W H8WB 0.8583 . ?
O9 C25 1.212(14) . ?
O9W H9WA 0.8627 . ?
O9W H9WB 0.8632 . ?
O10 C34 1.266(13) . ?
O10W H10A 0.8500 . ?
O10W H10B 0.8499 . ?
O11 C43 1.243(12) . ?
O12 C52 1.207(13) . ?
N1 C1 1.388(17) . ?
N1 C2 1.457(13) . ?
N1 C54 1.480(15) . ?
N2 C2 1.417(14) . ?
N2 C7 1.363(14) . ?
N2 C53 1.492(15) . ?
N3 C1 1.395(15) . ?
N3 C6 1.461(14) . ?
N3 C9 1.490(15) . ?
N4 C6 1.432(14) . ?
N4 C7 1.366(14) . ?
N4 C8 1.452(14) . ?
N5 C9 1.423(14) . ?
N5 C10 1.399(13) . ?
N5 C11 1.484(13) . ?
N6 C8 1.449(13) . ?
N6 C11 1.489(14) . ?
N6 C16 1.363(14) . ?
N7 C10 1.353(14) . ?
N7 C15 1.493(13) . ?
N7 C18 1.486(13) . ?
N8 C15 1.432(14) . ?
N8 C16 1.405(15) . ?
N8 C17 1.410(13) . ?
N9 C18 1.471(14) . ?
N9 C19 1.357(13) . ?
N9 C20 1.456(14) . ?
N10 C17 1.443(12) . ?
N10 C20 1.473(13) . ?
N10 C25 1.382(15) . ?
N11 C19 1.339(13) . ?
N11 C24 1.423(13) . ?
N11 C27 1.486(13) . ?
N12 C24 1.492(13) . ?
N12 C25 1.378(14) . ?
N12 C26 1.480(14) . ?
N13 C27 1.454(14) . ?
N13 C28 1.351(14) . ?
N13 C29 1.463(14) . ?
N14 C26 1.426(13) . ?
N14 C29 1.437(13) . ?
N14 C34 1.360(15) . ?
N15 C28 1.328(14) . ?
N15 C33 1.484(14) . ?
N15 C36 1.488(15) . ?
N16 C33 1.460(14) . ?
N16 C34 1.398(14) . ?
N16 C35 1.465(15) . ?
N17 C36 1.432(15) . ?
N17 C37 1.379(15) . ?
N17 C38 1.443(16) . ?
N18 C35 1.445(15) . ?
N18 C38 1.525(15) . ?
N18 C43 1.350(14) . ?
N19 C37 1.355(16) . ?
N19 C42 1.451(15) . ?
N19 C45 1.381(15) . ?
N20 C42 1.444(14) . ?
N20 C43 1.371(14) . ?
N20 C44 1.430(15) . ?
N21 C45 1.434(14) . ?
N21 C46 1.398(17) . ?
N21 C47 1.482(15) . ?
N22 C44 1.429(15) . ?
N22 C47 1.492(16) . ?
N22 C52 1.379(15) . ?
N23 C46 1.382(16) . ?
N23 C51 1.484(16) . ?
N23 C54 1.381(16) . ?
N24 C51 1.451(14) . ?
N24 C52 1.338(15) . ?
N24 C53 1.442(14) . ?
C2 C3 1.557(16) . ?
C2 C6 1.597(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.52(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.53(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.497(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.494(16) . ?
C11 C15 1.520(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.53(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.400(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.531(16) . ?
C20 C24 1.550(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.542(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.552(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.549(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C30 1.544(15) . ?
C29 C33 1.557(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.551(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.542(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.477(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.538(16) . ?
C38 C42 1.570(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.534(19) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.56(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.572(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 C48 1.506(17) . ?
C47 C51 1.578(17) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.516(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.57(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.585(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
Ni3 O11W 2.003(10) . ?
Ni3 O12W 2.165(17) . ?
Ni3 O13W 2.026(13) . ?
Ni3 O14W 1.975(14) . ?
Ni3 O15W 2.001(15) . ?
Ni3 O16W 2.074(15) . ?
O11W H11A 0.8557 . ?
O11W H11B 0.8539 . ?
O12W H12C 0.8864 . ?
O12W H12D 0.8836 . ?
O13W H13C 0.8656 . ?
O13W H13D 0.8666 . ?
O14W H14C 0.9012 . ?
O14W H14D 0.8980 . ?
O15W H15A 1.0115 . ?
O15W H15B 1.0158 . ?
O16W H16A 1.0235 . ?
O16W H16B 0.9994 . ?
Ni4 O17W 2.029(8) . ?
Ni4 O18W 2.081(10) . ?
Ni4 O19W 2.074(9) . ?
Ni4 O20W 2.043(9) . ?
Ni4 O23 2.016(7) . ?
Ni4 O24 2.064(8) . ?
O13 C88 1.227(13) . ?
O14 C79 1.216(13) . ?
O15 C70 1.265(15) . ?
O16 C61 1.201(13) . ?
O17 C106 1.193(13) . ?
O17W H17C 0.8544 . ?
O17W H17D 0.8543 . ?
O18 C97 1.225(13) . ?
O18W H18C 0.8495 . ?
O18W H18D 0.8500 . ?
O19 C100 1.256(13) . ?
O19W H19A 0.8613 . ?
O19W H19B 0.8621 . ?
O20 C55 1.220(13) . ?
O20W H20A 0.8559 . ?
O20W H20B 0.8555 . ?
O21 C64 1.212(13) . ?
O22 C73 1.215(11) . ?
O23 C82 1.237(12) . ?
O24 C91 1.273(12) . ?
N25 C63 1.455(14) . ?
N25 C64 1.383(14) . ?
N25 C65 1.478(15) . ?
N26 C62 1.420(14) . ?
N26 C65 1.451(14) . ?
N26 C70 1.434(16) . ?
N27 C64 1.348(15) . ?
N27 C69 1.499(13) . ?
N27 C72 1.473(14) . ?
N28 C69 1.436(14) . ?
N28 C70 1.351(16) . ?
N28 C71 1.432(15) . ?
N29 C72 1.427(14) . ?
N29 C73 1.334(13) . ?
N29 C74 1.495(13) . ?
N30 C71 1.414(15) . ?
N30 C74 1.435(13) . ?
N30 C79 1.383(16) . ?
N31 C73 1.373(14) . ?
N31 C78 1.492(13) . ?
N31 C81 1.479(14) . ?
N32 C78 1.403(13) . ?
N32 C79 1.399(15) . ?
N32 C80 1.457(14) . ?
N33 C81 1.419(14) . ?
N33 C82 1.394(14) . ?
N33 C83 1.513(13) . ?
N34 C80 1.450(14) . ?
N34 C83 1.452(13) . ?
N34 C88 1.366(15) . ?
N35 C82 1.362(14) . ?
N35 C87 1.482(13) . ?
N35 C90 1.466(14) . ?
N36 C87 1.465(12) . ?
N36 C88 1.382(15) . ?
N36 C89 1.453(14) . ?
N37 C90 1.426(13) . ?
N37 C91 1.393(13) . ?
N37 C92 1.470(13) . ?
N38 C89 1.442(13) . ?
N38 C92 1.449(14) . ?
N38 C97 1.416(13) . ?
N39 C91 1.317(14) . ?
N39 C96 1.477(13) . ?
N39 C99 1.479(14) . ?
N40 C96 1.466(13) . ?
N40 C97 1.333(13) . ?
N40 C98 1.454(13) . ?
N41 C99 1.430(14) . ?
N41 C100 1.341(15) . ?
N41 C101 1.493(14) . ?
N42 C98 1.453(14) . ?
N42 C101 1.465(13) . ?
N42 C106 1.370(14) . ?
N43 C100 1.381(14) . ?
N43 C105 1.422(14) . ?
N43 C108 1.482(14) . ?
N44 C105 1.489(14) . ?
N44 C106 1.356(14) . ?
N44 C107 1.466(15) . ?
N45 C55 1.401(16) . ?
N45 C56 1.455(14) . ?
N45 C108 1.446(15) . ?
N46 C56 1.475(15) . ?
N46 C61 1.372(16) . ?
N46 C107 1.478(17) . ?
N47 C55 1.342(16) . ?
N47 C60 1.418(13) . ?
N47 C63 1.428(15) . ?
N48 C60 1.480(14) . ?
N48 C61 1.365(16) . ?
N48 C62 1.475(15) . ?
C56 C57 1.529(16) . ?
C56 C60 1.572(17) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.51(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.53(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.576(17) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C65 C66 1.502(17) . ?
C65 C69 1.548(17) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.49(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.53(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.602(17) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C74 C75 1.547(16) . ?
C74 C78 1.606(16) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.59(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.42(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.505(16) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C83 C84 1.501(16) . ?
C83 C87 1.509(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.51(2) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.472(19) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.544(16) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C92 C93 1.523(17) . ?
C92 C96 1.559(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.507(18) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.495(16) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.545(15) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C101 C102 1.571(16) . ?
C101 C105 1.533(17) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C102 C103 1.541(17) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
C103 C104 1.63(2) . ?
C104 H10G 0.9700 . ?
C104 H10H 0.9700 . ?
C104 C105 1.515(17) . ?
C107 H10I 0.9700 . ?
C107 H10J 0.9700 . ?
C108 H10K 0.9700 . ?
C108 H10L 0.9700 . ?
Cl1 O25 1.353(11) . ?
Cl1 O26 1.332(11) . ?
Cl1 O27 1.379(12) . ?
Cl1 O28 1.356(11) . ?
Cl2 O37 1.449(8) . ?
Cl2 O38 1.448(8) . ?
Cl2 O39 1.427(8) . ?
Cl2 O40 1.423(7) . ?
Cl3 O29 1.457(12) . ?
Cl3 O30 1.576(12) . ?
Cl3 O31 1.381(11) . ?
Cl3 O32 1.425(11) . ?
Cl4 O33 1.352(12) . ?
Cl4 O34 1.361(13) . ?
Cl4 O35 1.396(12) . ?
Cl4 O36 1.380(13) . ?
Cl5 O41 1.308(12) . ?
Cl5 O42 1.338(12) . ?
Cl5 O43 1.330(13) . ?
Cl5 O44 1.323(12) . ?
Cl6 O49 1.411(9) . ?
Cl6 O50 1.407(8) . ?
Cl6 O51 1.437(8) . ?
Cl6 O52 1.446(8) . ?
Cl7 O45 1.451(13) . ?
Cl7 O46 1.367(12) . ?
Cl7 O47 1.350(12) . ?
Cl7 O48 1.411(12) . ?
Cl8 O53 1.436(11) . ?
Cl8 O54 1.579(12) . ?
Cl8 O55 1.388(12) . ?
Cl8 O56 1.443(11) . ?
O21W H21C 0.8496 . ?
O21W H21D 0.8503 . ?
O22W H22C 0.8494 . ?
O22W H22D 0.8509 . ?

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
O1W Ni1 O2W 94.2(5) . . ?
O1W Ni1 O3W 118.1(8) . . ?
O1W Ni1 O4W 157.6(8) . . ?
O1W Ni1 O5W 88.8(6) . . ?
O1W Ni1 O6W 78.7(8) . . ?
O2W Ni1 O3W 90.1(6) . . ?
O2W Ni1 O4W 87.6(6) . . ?
O2W Ni1 O6W 83.6(6) . . ?
O3W Ni1 O4W 84.2(7) . . ?
O3W Ni1 O6W 162.6(8) . . ?
O4W Ni1 O6W 79.3(8) . . ?
O5W Ni1 O2W 176.9(5) . . ?
O5W Ni1 O3W 88.1(6) . . ?
O5W Ni1 O4W 89.7(6) . . ?
O5W Ni1 O6W 97.3(7) . . ?
Ni1 O1W H1WA 109.7 . . ?
Ni1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.1 . . ?
Ni1 O2W H2WA 109.5 . . ?
Ni1 O2W H2WB 108.9 . . ?
H2WA O2W H2WB 104.5 . . ?
Ni1 O3W H3WA 116.5 . . ?
Ni1 O3W H3WB 116.7 . . ?
H3WA O3W H3WB 96.5 . . ?
Ni1 O4W H4WA 116.6 . . ?
Ni1 O4W H4WB 118.0 . . ?
H4WA O4W H4WB 96.1 . . ?
Ni1 O5W H5WA 123.1 . . ?
Ni1 O5W H5WB 115.8 . . ?
H5WA O5W H5WB 92.4 . . ?
Ni1 O6W H6WA 111.3 . . ?
Ni1 O6W H6WB 111.4 . . ?
H6WA O6W H6WB 102.7 . . ?
O7W Ni2 O8W 88.2(4) . . ?
O7W Ni2 O9 88.3(3) . . ?
O7W Ni2 O9W 174.7(4) . . ?
O7W Ni2 O10W 88.0(4) . . ?
O8 Ni2 O7W 91.2(3) . . ?
O8 Ni2 O8W 173.3(4) . . ?
O8 Ni2 O9 99.8(3) . . ?
O8 Ni2 O9W 94.1(3) . . ?
O8 Ni2 O10W 83.4(4) . . ?
O9 Ni2 O8W 86.9(4) . . ?
O9 Ni2 O10W 175.2(3) . . ?
O9W Ni2 O8W 86.5(4) . . ?
O9W Ni2 O9 91.5(4) . . ?
O9W Ni2 O10W 91.9(4) . . ?
O10W Ni2 O8W 89.9(5) . . ?
Ni2 O7W H7WA 109.7 . . ?
Ni2 O7W H7WB 109.1 . . ?
H7WA O7W H7WB 104.3 . . ?
C16 O8 Ni2 148.6(8) . . ?
Ni2 O8W H8WA 127.6 . . ?
Ni2 O8W H8WB 127.9 . . ?
H8WA O8W H8WB 104.4 . . ?
C25 O9 Ni2 142.8(8) . . ?
Ni2 O9W H9WA 109.1 . . ?
Ni2 O9W H9WB 110.7 . . ?
H9WA O9W H9WB 103.7 . . ?
Ni2 O10W H10A 127.8 . . ?
Ni2 O10W H10B 127.5 . . ?
H10A O10W H10B 104.5 . . ?
C1 N1 C2 114.0(10) . . ?
C1 N1 C54 121.4(10) . . ?
C2 N1 C54 123.2(11) . . ?
C2 N2 C53 124.0(10) . . ?
C7 N2 C2 114.3(10) . . ?
C7 N2 C53 121.3(10) . . ?
C1 N3 C6 114.6(11) . . ?
C1 N3 C9 121.1(10) . . ?
C6 N3 C9 122.7(10) . . ?
C6 N4 C8 123.5(10) . . ?
C7 N4 C6 114.0(10) . . ?
C7 N4 C8 121.6(10) . . ?
C9 N5 C11 125.8(9) . . ?
C10 N5 C9 123.2(9) . . ?
C10 N5 C11 109.9(9) . . ?
C8 N6 C11 127.0(9) . . ?
C16 N6 C8 121.5(10) . . ?
C16 N6 C11 109.4(10) . . ?
C10 N7 C15 113.2(9) . . ?
C10 N7 C18 121.4(9) . . ?
C18 N7 C15 124.9(9) . . ?
C16 N8 C15 109.9(9) . . ?
C16 N8 C17 123.0(10) . . ?
C17 N8 C15 126.2(10) . . ?
C19 N9 C18 120.8(9) . . ?
C19 N9 C20 110.7(9) . . ?
C20 N9 C18 125.2(9) . . ?
C17 N10 C20 124.4(9) . . ?
C25 N10 C17 122.0(9) . . ?
C25 N10 C20 113.4(9) . . ?
C19 N11 C24 112.0(8) . . ?
C19 N11 C27 122.7(9) . . ?
C24 N11 C27 123.2(9) . . ?
C25 N12 C24 114.0(9) . . ?
C25 N12 C26 120.5(10) . . ?
C26 N12 C24 125.5(8) . . ?
C27 N13 C29 124.4(10) . . ?
C28 N13 C27 122.8(10) . . ?
C28 N13 C29 112.7(10) . . ?
C26 N14 C29 125.8(10) . . ?
C34 N14 C26 120.4(10) . . ?
C34 N14 C29 111.3(10) . . ?
C28 N15 C33 112.3(9) . . ?
C28 N15 C36 123.4(10) . . ?
C33 N15 C36 124.2(10) . . ?
C33 N16 C35 125.7(10) . . ?
C34 N16 C33 109.9(10) . . ?
C34 N16 C35 122.8(10) . . ?
C36 N17 C38 123.1(10) . . ?
C37 N17 C36 124.9(11) . . ?
C37 N17 C38 109.5(10) . . ?
C35 N18 C38 123.7(10) . . ?
C43 N18 C35 124.4(10) . . ?
C43 N18 C38 111.3(9) . . ?
C37 N19 C42 110.5(11) . . ?
C37 N19 C45 123.4(12) . . ?
C45 N19 C42 124.8(11) . . ?
C43 N20 C42 112.1(9) . . ?
C43 N20 C44 123.0(10) . . ?
C44 N20 C42 124.9(10) . . ?
C45 N21 C47 124.4(11) . . ?
C46 N21 C45 122.2(11) . . ?
C46 N21 C47 111.8(10) . . ?
C44 N22 C47 124.9(10) . . ?
C52 N22 C44 122.6(11) . . ?
C52 N22 C47 111.9(10) . . ?
C46 N23 C51 112.1(11) . . ?
C54 N23 C46 124.7(12) . . ?
C54 N23 C51 121.5(11) . . ?
C52 N24 C51 113.6(10) . . ?
C52 N24 C53 120.8(10) . . ?
C53 N24 C51 124.4(10) . . ?
O1 C1 N1 128.6(13) . . ?
O1 C1 N3 125.4(14) . . ?
N1 C1 N3 106.0(12) . . ?
N1 C2 C3 115.6(9) . . ?
N1 C2 C6 103.0(9) . . ?
N2 C2 N1 113.5(9) . . ?
N2 C2 C3 113.8(10) . . ?
N2 C2 C6 102.6(9) . . ?
C3 C2 C6 106.6(10) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.7(12) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C3 C4 C5 105.9(14) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 C4 107.2(13) . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
N3 C6 C2 101.8(9) . . ?
N3 C6 C5 117.0(10) . . ?
N4 C6 N3 113.6(9) . . ?
N4 C6 C2 101.8(10) . . ?
N4 C6 C5 114.9(9) . . ?
C5 C6 C2 105.1(10) . . ?
O7 C7 N2 126.1(11) . . ?
O7 C7 N4 126.5(11) . . ?
N2 C7 N4 107.3(10) . . ?
N4 C8 H8A 108.7 . . ?
N4 C8 H8B 108.7 . . ?
N6 C8 N4 114.2(9) . . ?
N6 C8 H8A 108.7 . . ?
N6 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
N5 C9 N3 113.1(9) . . ?
N5 C9 H9A 109.0 . . ?
N5 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 N5 123.6(11) . . ?
O2 C10 N7 127.6(11) . . ?
N7 C10 N5 108.7(9) . . ?
N5 C11 N6 110.0(9) . . ?
N5 C11 C12 112.9(10) . . ?
N5 C11 C15 105.8(8) . . ?
N6 C11 C12 113.2(9) . . ?
N6 C11 C15 104.1(9) . . ?
C12 C11 C15 110.2(11) . . ?
C11 C12 H12A 111.8 . . ?
C11 C12 H12B 111.8 . . ?
C11 C12 C13 99.7(10) . . ?
H12A C12 H12B 109.6 . . ?
C13 C12 H12A 111.8 . . ?
C13 C12 H12B 111.8 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 C12 108.8(13) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C13 C14 C15 107.2(11) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
N7 C15 C11 102.1(9) . . ?
N7 C15 C14 114.0(10) . . ?
N8 C15 N7 113.2(9) . . ?
N8 C15 C11 105.8(9) . . ?
N8 C15 C14 116.4(10) . . ?
C14 C15 C11 103.2(9) . . ?
O8 C16 N6 125.3(12) . . ?
O8 C16 N8 124.1(11) . . ?
N6 C16 N8 110.6(11) . . ?
N8 C17 N10 114.7(9) . . ?
N8 C17 H17A 108.6 . . ?
N8 C17 H17B 108.6 . . ?
N10 C17 H17A 108.6 . . ?
N10 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N7 C18 H18A 109.4 . . ?
N7 C18 H18B 109.4 . . ?
N9 C18 N7 111.1(10) . . ?
N9 C18 H18A 109.4 . . ?
N9 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O3 C19 N9 126.0(10) . . ?
O3 C19 N11 123.6(10) . . ?
N11 C19 N9 110.4(10) . . ?
N9 C20 N10 112.9(8) . . ?
N9 C20 C21 116.1(9) . . ?
N9 C20 C24 102.6(8) . . ?
N10 C20 C21 113.3(8) . . ?
N10 C20 C24 103.9(8) . . ?
C21 C20 C24 106.5(9) . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C20 C21 C22 103.2(10) . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C21 C22 C23 103.3(9) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 C22 103.4(8) . . ?
C24 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
N11 C24 N12 113.8(9) . . ?
N11 C24 C20 104.1(8) . . ?
N11 C24 C23 116.6(8) . . ?
N12 C24 C20 101.9(7) . . ?
N12 C24 C23 112.2(8) . . ?
C23 C24 C20 106.4(9) . . ?
O9 C25 N10 126.5(11) . . ?
O9 C25 N12 126.8(12) . . ?
N12 C25 N10 106.6(11) . . ?
N12 C26 H26A 108.9 . . ?
N12 C26 H26B 108.9 . . ?
N14 C26 N12 113.4(9) . . ?
N14 C26 H26A 108.9 . . ?
N14 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N11 C27 H27A 108.7 . . ?
N11 C27 H27B 108.7 . . ?
N13 C27 N11 114.0(9) . . ?
N13 C27 H27A 108.7 . . ?
N13 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
O4 C28 N13 123.9(12) . . ?
O4 C28 N15 125.8(11) . . ?
N15 C28 N13 110.0(10) . . ?
N13 C29 C30 113.1(10) . . ?
N13 C29 C33 102.5(9) . . ?
N14 C29 N13 114.2(9) . . ?
N14 C29 C30 114.2(10) . . ?
N14 C29 C33 104.8(9) . . ?
C30 C29 C33 106.6(9) . . ?
C29 C30 H30A 111.9 . . ?
C29 C30 H30B 111.9 . . ?
C29 C30 C31 99.2(10) . . ?
H30A C30 H30B 109.6 . . ?
C31 C30 H30A 111.9 . . ?
C31 C30 H30B 111.9 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 C30 106.0(11) . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C31 C32 H32A 111.5 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 C31 101.2(10) . . ?
C33 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
N15 C33 C29 102.5(9) . . ?
N16 C33 N15 113.1(9) . . ?
N16 C33 C29 103.6(8) . . ?
N16 C33 C32 115.7(10) . . ?
C32 C33 N15 112.1(10) . . ?
C32 C33 C29 108.6(10) . . ?
O10 C34 N14 128.2(11) . . ?
O10 C34 N16 121.2(12) . . ?
N14 C34 N16 110.5(11) . . ?
N16 C35 H35A 109.0 . . ?
N16 C35 H35B 109.0 . . ?
N18 C35 N16 112.9(11) . . ?
N18 C35 H35A 109.0 . . ?
N18 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N15 C36 H36A 109.0 . . ?
N15 C36 H36B 109.0 . . ?
N17 C36 N15 113.1(10) . . ?
N17 C36 H36A 109.0 . . ?
N17 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O5 C37 N17 122.2(12) . . ?
O5 C37 N19 125.7(13) . . ?
N19 C37 N17 112.0(12) . . ?
N17 C38 N18 112.2(10) . . ?
N17 C38 C39 116.7(11) . . ?
N17 C38 C42 104.5(10) . . ?
N18 C38 C39 113.4(11) . . ?
N18 C38 C42 101.1(9) . . ?
C39 C38 C42 107.1(11) . . ?
C38 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
C40 C39 C38 102.2(10) . . ?
C40 C39 H39A 111.3 . . ?
C40 C39 H39B 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
C39 C40 C41 102.4(12) . . ?
H40A C40 H40B 109.2 . . ?
C41 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C40 C41 H41A 111.7 . . ?
C40 C41 H41B 111.7 . . ?
C40 C41 C42 100.6(11) . . ?
H41A C41 H41B 109.4 . . ?
C42 C41 H41A 111.7 . . ?
C42 C41 H41B 111.7 . . ?
N19 C42 C38 103.4(10) . . ?
N19 C42 C41 114.8(10) . . ?
N20 C42 N19 115.1(10) . . ?
N20 C42 C38 104.8(10) . . ?
N20 C42 C41 112.8(10) . . ?
C38 C42 C41 104.3(10) . . ?
O11 C43 N18 124.4(11) . . ?
O11 C43 N20 124.6(11) . . ?
N18 C43 N20 110.5(9) . . ?
N20 C44 H44A 108.3 . . ?
N20 C44 H44B 108.3 . . ?
N22 C44 N20 115.9(11) . . ?
N22 C44 H44A 108.3 . . ?
N22 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
N19 C45 N21 116.1(11) . . ?
N19 C45 H45A 108.3 . . ?
N19 C45 H45B 108.3 . . ?
N21 C45 H45A 108.3 . . ?
N21 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
O6 C46 N21 125.8(13) . . ?
O6 C46 N23 125.1(14) . . ?
N23 C46 N21 108.5(12) . . ?
N21 C47 N22 111.0(9) . . ?
N21 C47 C48 116.4(10) . . ?
N21 C47 C51 102.8(10) . . ?
N22 C47 C48 114.3(11) . . ?
N22 C47 C51 101.4(9) . . ?
C48 C47 C51 109.2(10) . . ?
C47 C48 H48A 111.9 . . ?
C47 C48 H48B 111.9 . . ?
C47 C48 C49 99.5(11) . . ?
H48A C48 H48B 109.6 . . ?
C49 C48 H48A 111.9 . . ?
C49 C48 H48B 111.9 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
C48 C49 C50 109.1(12) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C49 C50 H50A 112.3 . . ?
C49 C50 H50B 112.3 . . ?
C49 C50 C51 97.4(12) . . ?
H50A C50 H50B 109.9 . . ?
C51 C50 H50A 112.3 . . ?
C51 C50 H50B 112.3 . . ?
N23 C51 C47 103.5(9) . . ?
N23 C51 C50 113.7(10) . . ?
N24 C51 N23 113.8(10) . . ?
N24 C51 C47 103.6(10) . . ?
N24 C51 C50 114.7(10) . . ?
C47 C51 C50 105.9(11) . . ?
O12 C52 N22 123.7(12) . . ?
O12 C52 N24 127.1(12) . . ?
N24 C52 N22 109.2(10) . . ?
N2 C53 H53A 108.4 . . ?
N2 C53 H53B 108.4 . . ?
N24 C53 N2 115.5(9) . . ?
N24 C53 H53A 108.4 . . ?
N24 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
N1 C54 H54A 108.7 . . ?
N1 C54 H54B 108.7 . . ?
N23 C54 N1 114.3(11) . . ?
N23 C54 H54A 108.7 . . ?
N23 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
O11W Ni3 O12W 84.4(6) . . ?
O11W Ni3 O13W 94.3(5) . . ?
O11W Ni3 O16W 88.7(5) . . ?
O13W Ni3 O12W 82.1(9) . . ?
O13W Ni3 O16W 163.7(9) . . ?
O14W Ni3 O11W 176.6(5) . . ?
O14W Ni3 O12W 97.2(7) . . ?
O14W Ni3 O13W 88.9(6) . . ?
O14W Ni3 O15W 84.6(6) . . ?
O14W Ni3 O16W 88.5(7) . . ?
O15W Ni3 O11W 93.2(5) . . ?
O15W Ni3 O12W 166.2(8) . . ?
O15W Ni3 O13W 111.6(9) . . ?
O15W Ni3 O16W 84.1(8) . . ?
O16W Ni3 O12W 82.2(7) . . ?
Ni3 O11W H11A 109.3 . . ?
Ni3 O11W H11B 109.5 . . ?
H11A O11W H11B 104.1 . . ?
Ni3 O12W H12C 110.4 . . ?
Ni3 O12W H12D 112.1 . . ?
H12C O12W H12D 102.4 . . ?
Ni3 O13W H13C 109.3 . . ?
Ni3 O13W H13D 111.4 . . ?
H13C O13W H13D 103.5 . . ?
Ni3 O14W H14C 114.0 . . ?
Ni3 O14W H14D 111.1 . . ?
H14C O14W H14D 101.0 . . ?
Ni3 O15W H15A 119.0 . . ?
Ni3 O15W H15B 118.8 . . ?
H15A O15W H15B 94.6 . . ?
Ni3 O16W H16A 119.7 . . ?
Ni3 O16W H16B 116.2 . . ?
H16A O16W H16B 94.4 . . ?
O17W Ni4 O18W 87.2(4) . . ?
O17W Ni4 O19W 86.8(4) . . ?
O17W Ni4 O20W 175.5(4) . . ?
O17W Ni4 O24 88.7(3) . . ?
O19W Ni4 O18W 90.7(4) . . ?
O20W Ni4 O18W 93.1(4) . . ?
O20W Ni4 O19W 88.7(4) . . ?
O20W Ni4 O24 90.8(4) . . ?
O23 Ni4 O17W 92.6(3) . . ?
O23 Ni4 O18W 84.0(4) . . ?
O23 Ni4 O19W 174.7(4) . . ?
O23 Ni4 O20W 91.9(3) . . ?
O23 Ni4 O24 98.9(3) . . ?
O24 Ni4 O18W 175.1(4) . . ?
O24 Ni4 O19W 86.4(4) . . ?
Ni4 O17W H17C 109.1 . . ?
Ni4 O17W H17D 109.6 . . ?
H17C O17W H17D 104.3 . . ?
Ni4 O18W H18C 119.8 . . ?
Ni4 O18W H18D 119.4 . . ?
H18C O18W H18D 104.5 . . ?
Ni4 O19W H19A 109.3 . . ?
Ni4 O19W H19B 110.7 . . ?
H19A O19W H19B 103.7 . . ?
Ni4 O20W H20A 109.5 . . ?
Ni4 O20W H20B 109.1 . . ?
H20A O20W H20B 104.2 . . ?
C82 O23 Ni4 147.5(8) . . ?
C91 O24 Ni4 145.6(8) . . ?
C63 N25 C65 125.0(10) . . ?
C64 N25 C63 120.9(9) . . ?
C64 N25 C65 112.7(10) . . ?
C62 N26 C65 124.4(10) . . ?
C62 N26 C70 123.6(10) . . ?
C70 N26 C65 109.5(10) . . ?
C64 N27 C69 111.8(9) . . ?
C64 N27 C72 120.1(9) . . ?
C72 N27 C69 127.3(10) . . ?
C70 N28 C69 109.9(11) . . ?
C70 N28 C71 121.2(10) . . ?
C71 N28 C69 126.9(11) . . ?
C72 N29 C74 124.5(9) . . ?
C73 N29 C72 122.0(9) . . ?
C73 N29 C74 112.9(9) . . ?
C71 N30 C74 126.8(10) . . ?
C79 N30 C71 121.4(10) . . ?
C79 N30 C74 111.3(10) . . ?
C73 N31 C78 113.3(9) . . ?
C73 N31 C81 123.5(8) . . ?
C81 N31 C78 121.6(9) . . ?
C78 N32 C80 124.1(9) . . ?
C79 N32 C78 114.3(10) . . ?
C79 N32 C80 120.4(9) . . ?
C81 N33 C83 125.9(10) . . ?
C82 N33 C81 121.3(9) . . ?
C82 N33 C83 111.5(10) . . ?
C80 N34 C83 124.6(9) . . ?
C88 N34 C80 122.2(10) . . ?
C88 N34 C83 112.7(10) . . ?
C82 N35 C87 112.5(9) . . ?
C82 N35 C90 120.3(9) . . ?
C90 N35 C87 126.2(9) . . ?
C88 N36 C87 111.7(10) . . ?
C88 N36 C89 122.7(9) . . ?
C89 N36 C87 125.5(9) . . ?
C90 N37 C92 126.8(9) . . ?
C91 N37 C90 123.2(9) . . ?
C91 N37 C92 109.9(9) . . ?
C89 N38 C92 125.0(9) . . ?
C97 N38 C89 122.2(9) . . ?
C97 N38 C92 110.6(9) . . ?
C91 N39 C96 111.5(9) . . ?
C91 N39 C99 121.7(9) . . ?
C96 N39 C99 126.2(9) . . ?
C97 N40 C96 112.5(9) . . ?
C97 N40 C98 122.4(9) . . ?
C98 N40 C96 123.4(9) . . ?
C99 N41 C101 124.6(10) . . ?
C100 N41 C99 122.3(9) . . ?
C100 N41 C101 109.6(10) . . ?
C98 N42 C101 124.7(9) . . ?
C106 N42 C98 121.7(9) . . ?
C106 N42 C101 113.4(9) . . ?
C100 N43 C105 111.4(10) . . ?
C100 N43 C108 120.5(9) . . ?
C105 N43 C108 125.9(9) . . ?
C106 N44 C105 114.9(10) . . ?
C106 N44 C107 121.2(10) . . ?
C107 N44 C105 123.9(9) . . ?
C55 N45 C56 111.7(10) . . ?
C55 N45 C108 123.7(10) . . ?
C108 N45 C56 124.1(10) . . ?
C56 N46 C107 122.7(10) . . ?
C61 N46 C56 114.4(11) . . ?
C61 N46 C107 121.4(10) . . ?
C55 N47 C60 113.6(11) . . ?
C55 N47 C63 120.8(10) . . ?
C60 N47 C63 125.5(10) . . ?
C61 N48 C60 115.1(10) . . ?
C61 N48 C62 123.0(10) . . ?
C62 N48 C60 120.8(11) . . ?
O20 C55 N45 123.3(13) . . ?
O20 C55 N47 127.9(14) . . ?
N47 C55 N45 108.3(10) . . ?
N45 C56 N46 113.9(10) . . ?
N45 C56 C57 115.3(10) . . ?
N45 C56 C60 101.8(9) . . ?
N46 C56 C57 114.9(10) . . ?
N46 C56 C60 102.6(9) . . ?
C57 C56 C60 106.1(10) . . ?
C56 C57 H57A 110.9 . . ?
C56 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C58 C57 C56 104.3(12) . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
C57 C58 H58A 111.1 . . ?
C57 C58 H58B 111.1 . . ?
C57 C58 C59 103.5(13) . . ?
H58A C58 H58B 109.0 . . ?
C59 C58 H58A 111.1 . . ?
C59 C58 H58B 111.1 . . ?
C58 C59 H59A 111.4 . . ?
C58 C59 H59B 111.4 . . ?
C58 C59 C60 102.0(12) . . ?
H59A C59 H59B 109.2 . . ?
C60 C59 H59A 111.4 . . ?
C60 C59 H59B 111.4 . . ?
N47 C60 N48 116.2(10) . . ?
N47 C60 C56 104.3(9) . . ?
N47 C60 C59 114.1(10) . . ?
N48 C60 C56 101.5(9) . . ?
N48 C60 C59 114.3(10) . . ?
C56 C60 C59 104.2(10) . . ?
O16 C61 N46 126.7(13) . . ?
O16 C61 N48 126.9(13) . . ?
N48 C61 N46 106.3(11) . . ?
N26 C62 N48 111.9(10) . . ?
N26 C62 H62A 109.2 . . ?
N26 C62 H62B 109.2 . . ?
N48 C62 H62A 109.2 . . ?
N48 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
N25 C63 H63A 108.9 . . ?
N25 C63 H63B 108.9 . . ?
N47 C63 N25 113.3(10) . . ?
N47 C63 H63A 108.9 . . ?
N47 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
O21 C64 N25 123.4(12) . . ?
O21 C64 N27 127.6(12) . . ?
N27 C64 N25 108.8(9) . . ?
N25 C65 C66 115.7(10) . . ?
N25 C65 C69 102.3(9) . . ?
N26 C65 N25 110.1(10) . . ?
N26 C65 C66 116.9(10) . . ?
N26 C65 C69 102.5(9) . . ?
C66 C65 C69 107.3(11) . . ?
C65 C66 H66A 111.1 . . ?
C65 C66 H66B 111.1 . . ?
H66A C66 H66B 109.1 . . ?
C67 C66 C65 103.2(12) . . ?
C67 C66 H66A 111.1 . . ?
C67 C66 H66B 111.1 . . ?
C66 C67 H67A 110.6 . . ?
C66 C67 H67B 110.6 . . ?
C66 C67 C68 105.9(13) . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
C67 C68 H68A 111.8 . . ?
C67 C68 H68B 111.8 . . ?
C67 C68 C69 100.0(12) . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68A 111.8 . . ?
C69 C68 H68B 111.8 . . ?
N27 C69 C65 103.8(9) . . ?
N27 C69 C68 114.0(9) . . ?
N28 C69 N27 111.7(10) . . ?
N28 C69 C65 106.9(9) . . ?
N28 C69 C68 114.4(10) . . ?
C65 C69 C68 105.0(10) . . ?
O15 C70 N26 122.1(13) . . ?
O15 C70 N28 127.7(13) . . ?
N28 C70 N26 110.1(11) . . ?
N28 C71 H71A 108.6 . . ?
N28 C71 H71B 108.6 . . ?
N30 C71 N28 114.6(10) . . ?
N30 C71 H71A 108.6 . . ?
N30 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
N27 C72 H72A 108.4 . . ?
N27 C72 H72B 108.4 . . ?
N29 C72 N27 115.4(9) . . ?
N29 C72 H72A 108.4 . . ?
N29 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
O22 C73 N29 125.0(10) . . ?
O22 C73 N31 125.0(10) . . ?
N29 C73 N31 110.0(9) . . ?
N29 C74 C75 111.3(9) . . ?
N29 C74 C78 102.9(8) . . ?
N30 C74 N29 115.6(9) . . ?
N30 C74 C75 114.5(10) . . ?
N30 C74 C78 104.5(9) . . ?
C75 C74 C78 106.7(10) . . ?
C74 C75 H75A 111.5 . . ?
C74 C75 H75B 111.5 . . ?
C74 C75 C76 101.3(11) . . ?
H75A C75 H75B 109.3 . . ?
C76 C75 H75A 111.5 . . ?
C76 C75 H75B 111.5 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C77 C76 C75 107.9(14) . . ?
C77 C76 H76A 110.1 . . ?
C77 C76 H76B 110.1 . . ?
C76 C77 H77A 110.0 . . ?
C76 C77 H77B 110.0 . . ?
C76 C77 C78 108.2(12) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.0 . . ?
C78 C77 H77B 110.0 . . ?
N31 C78 C74 100.8(8) . . ?
N31 C78 C77 115.6(10) . . ?
N32 C78 N31 114.3(10) . . ?
N32 C78 C74 101.8(8) . . ?
N32 C78 C77 116.6(9) . . ?
C77 C78 C74 104.7(10) . . ?
O14 C79 N30 125.4(12) . . ?
O14 C79 N32 126.6(12) . . ?
N30 C79 N32 108.0(10) . . ?
N32 C80 H80A 108.6 . . ?
N32 C80 H80B 108.6 . . ?
N34 C80 N32 114.7(9) . . ?
N34 C80 H80A 108.6 . . ?
N34 C80 H80B 108.6 . . ?
H80A C80 H80B 107.6 . . ?
N31 C81 H81A 108.9 . . ?
N31 C81 H81B 108.9 . . ?
N33 C81 N31 113.4(8) . . ?
N33 C81 H81A 108.9 . . ?
N33 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
O23 C82 N33 123.9(11) . . ?
O23 C82 N35 127.9(11) . . ?
N35 C82 N33 108.0(10) . . ?
N34 C83 N33 112.8(9) . . ?
N34 C83 C84 115.5(9) . . ?
N34 C83 C87 104.2(8) . . ?
C84 C83 N33 112.4(9) . . ?
C84 C83 C87 107.9(10) . . ?
C87 C83 N33 102.8(8) . . ?
C83 C84 H84A 111.2 . . ?
C83 C84 H84B 111.2 . . ?
C83 C84 C85 102.7(11) . . ?
H84A C84 H84B 109.1 . . ?
C85 C84 H84A 111.2 . . ?
C85 C84 H84B 111.2 . . ?
C84 C85 H85A 110.5 . . ?
C84 C85 H85B 110.5 . . ?
H85A C85 H85B 108.7 . . ?
C86 C85 C84 106.1(13) . . ?
C86 C85 H85A 110.5 . . ?
C86 C85 H85B 110.5 . . ?
C85 C86 H86A 110.9 . . ?
C85 C86 H86B 110.9 . . ?
C85 C86 C87 104.2(11) . . ?
H86A C86 H86B 108.9 . . ?
C87 C86 H86A 110.9 . . ?
C87 C86 H86B 110.9 . . ?
N35 C87 C83 105.0(8) . . ?
N35 C87 C86 113.9(9) . . ?
N36 C87 N35 112.1(8) . . ?
N36 C87 C83 103.8(8) . . ?
N36 C87 C86 115.1(9) . . ?
C83 C87 C86 105.5(9) . . ?
O13 C88 N34 128.5(12) . . ?
O13 C88 N36 124.0(12) . . ?
N34 C88 N36 107.4(10) . . ?
N36 C89 H89A 108.2 . . ?
N36 C89 H89B 108.2 . . ?
N38 C89 N36 116.2(8) . . ?
N38 C89 H89A 108.2 . . ?
N38 C89 H89B 108.2 . . ?
H89A C89 H89B 107.4 . . ?
N35 C90 H90A 109.3 . . ?
N35 C90 H90B 109.3 . . ?
N37 C90 N35 111.7(8) . . ?
N37 C90 H90A 109.3 . . ?
N37 C90 H90B 109.3 . . ?
H90A C90 H90B 107.9 . . ?
O24 C91 N37 122.0(11) . . ?
O24 C91 N39 126.2(10) . . ?
N39 C91 N37 111.6(9) . . ?
N37 C92 C93 113.2(9) . . ?
N37 C92 C96 103.2(8) . . ?
N38 C92 N37 112.3(10) . . ?
N38 C92 C93 116.6(10) . . ?
N38 C92 C96 103.7(9) . . ?
C93 C92 C96 106.2(10) . . ?
C92 C93 H93A 111.1 . . ?
C92 C93 H93B 111.1 . . ?
H93A C93 H93B 109.0 . . ?
C94 C93 C92 103.5(10) . . ?
C94 C93 H93A 111.1 . . ?
C94 C93 H93B 111.1 . . ?
C93 C94 H94A 110.8 . . ?
C93 C94 H94B 110.8 . . ?
H94A C94 H94B 108.8 . . ?
C95 C94 C93 104.9(10) . . ?
C95 C94 H94A 110.8 . . ?
C95 C94 H94B 110.8 . . ?
C94 C95 H95A 110.8 . . ?
C94 C95 H95B 110.8 . . ?
C94 C95 C96 104.7(10) . . ?
H95A C95 H95B 108.9 . . ?
C96 C95 H95A 110.8 . . ?
C96 C95 H95B 110.8 . . ?
N39 C96 C92 103.5(8) . . ?
N39 C96 C95 113.3(8) . . ?
N40 C96 N39 113.2(9) . . ?
N40 C96 C92 103.4(8) . . ?
N40 C96 C95 116.8(9) . . ?
C95 C96 C92 104.7(9) . . ?
O18 C97 N38 123.5(10) . . ?
O18 C97 N40 127.1(10) . . ?
N40 C97 N38 109.4(10) . . ?
N40 C98 H98A 108.4 . . ?
N40 C98 H98B 108.4 . . ?
N42 C98 N40 115.3(9) . . ?
N42 C98 H98A 108.4 . . ?
N42 C98 H98B 108.4 . . ?
H98A C98 H98B 107.5 . . ?
N39 C99 H99A 109.2 . . ?
N39 C99 H99B 109.2 . . ?
N41 C99 N39 112.0(9) . . ?
N41 C99 H99A 109.2 . . ?
N41 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
O19 C100 N41 125.7(11) . . ?
O19 C100 N43 123.5(12) . . ?
N41 C100 N43 110.7(10) . . ?
N41 C101 C102 114.6(9) . . ?
N41 C101 C105 103.7(9) . . ?
N42 C101 N41 113.4(9) . . ?
N42 C101 C102 112.1(9) . . ?
N42 C101 C105 104.3(9) . . ?
C105 C101 C102 107.7(9) . . ?
C101 C102 H10C 111.8 . . ?
C101 C102 H10D 111.8 . . ?
H10C C102 H10D 109.5 . . ?
C103 C102 C101 99.9(9) . . ?
C103 C102 H10C 111.8 . . ?
C103 C102 H10D 111.8 . . ?
C102 C103 H10E 111.1 . . ?
C102 C103 H10F 111.1 . . ?
C102 C103 C104 103.4(11) . . ?
H10E C103 H10F 109.1 . . ?
C104 C103 H10E 111.1 . . ?
C104 C103 H10F 111.1 . . ?
C103 C104 H10G 111.8 . . ?
C103 C104 H10H 111.8 . . ?
H10G C104 H10H 109.6 . . ?
C105 C104 C103 99.7(10) . . ?
C105 C104 H10G 111.8 . . ?
C105 C104 H10H 111.8 . . ?
N43 C105 N44 114.1(10) . . ?
N43 C105 C101 104.3(9) . . ?
N43 C105 C104 114.9(10) . . ?
N44 C105 C101 101.0(9) . . ?
N44 C105 C104 112.6(10) . . ?
C104 C105 C101 108.4(11) . . ?
O17 C106 N42 125.2(11) . . ?
O17 C106 N44 128.5(11) . . ?
N44 C106 N42 106.2(10) . . ?
N44 C107 N46 114.3(10) . . ?
N44 C107 H10I 108.7 . . ?
N44 C107 H10J 108.7 . . ?
N46 C107 H10I 108.7 . . ?
N46 C107 H10J 108.7 . . ?
H10I C107 H10J 107.6 . . ?
N43 C108 H10K 108.8 . . ?
N43 C108 H10L 108.8 . . ?
N45 C108 N43 113.6(9) . . ?
N45 C108 H10K 108.8 . . ?
N45 C108 H10L 108.8 . . ?
H10K C108 H10L 107.7 . . ?
O25 Cl1 O27 110.2(9) . . ?
O25 Cl1 O28 107.8(8) . . ?
O26 Cl1 O25 109.7(7) . . ?
O26 Cl1 O27 109.1(8) . . ?
O26 Cl1 O28 115.3(9) . . ?
O28 Cl1 O27 104.5(7) . . ?
O38 Cl2 O37 109.2(6) . . ?
O39 Cl2 O37 112.5(6) . . ?
O39 Cl2 O38 106.1(5) . . ?
O40 Cl2 O37 110.3(5) . . ?
O40 Cl2 O38 107.2(5) . . ?
O40 Cl2 O39 111.2(5) . . ?
O29 Cl3 O30 98.3(7) . . ?
O31 Cl3 O29 116.0(8) . . ?
O31 Cl3 O30 105.3(7) . . ?
O31 Cl3 O32 117.8(8) . . ?
O32 Cl3 O29 111.8(8) . . ?
O32 Cl3 O30 104.6(7) . . ?
O33 Cl4 O34 111.4(10) . . ?
O33 Cl4 O35 113.3(11) . . ?
O33 Cl4 O36 108.7(11) . . ?
O34 Cl4 O35 114.4(11) . . ?
O34 Cl4 O36 103.2(11) . . ?
O36 Cl4 O35 105.0(10) . . ?
O41 Cl5 O42 113.7(10) . . ?
O41 Cl5 O43 103.7(11) . . ?
O41 Cl5 O44 124.4(13) . . ?
O43 Cl5 O42 116.2(12) . . ?
O44 Cl5 O42 101.2(10) . . ?
O44 Cl5 O43 97.4(10) . . ?
O49 Cl6 O51 109.6(6) . . ?
O49 Cl6 O52 109.6(6) . . ?
O50 Cl6 O49 112.2(6) . . ?
O50 Cl6 O51 110.2(6) . . ?
O50 Cl6 O52 107.0(5) . . ?
O51 Cl6 O52 108.3(6) . . ?
O46 Cl7 O45 109.2(11) . . ?
O46 Cl7 O48 114.3(10) . . ?
O47 Cl7 O45 104.4(10) . . ?
O47 Cl7 O46 114.2(10) . . ?
O47 Cl7 O48 115.1(10) . . ?
O48 Cl7 O45 97.6(9) . . ?
O53 Cl8 O54 104.0(7) . . ?
O53 Cl8 O56 112.3(8) . . ?
O55 Cl8 O53 116.3(7) . . ?
O55 Cl8 O54 105.4(8) . . ?
O55 Cl8 O56 116.1(8) . . ?
O56 Cl8 O54 100.1(7) . . ?
H21C O21W H21D 104.5 . . ?
H22C O22W H22D 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
Ni2 O8 C16 N6 152.9(10) . . . . ?
Ni2 O8 C16 N8 -29(2) . . . . ?
Ni2 O9 C25 N10 48(2) . . . . ?
Ni2 O9 C25 N12 -135.8(11) . . . . ?
N1 C2 C3 C4 -135.2(14) . . . . ?
N1 C2 C6 N3 1.3(11) . . . . ?
N1 C2 C6 N4 -116.1(9) . . . . ?
N1 C2 C6 C5 123.7(9) . . . . ?
N2 C2 C3 C4 90.8(15) . . . . ?
N2 C2 C6 N3 119.4(9) . . . . ?
N2 C2 C6 N4 2.0(10) . . . . ?
N2 C2 C6 C5 -118.1(9) . . . . ?
N5 C11 C12 C13 -96.0(13) . . . . ?
N5 C11 C15 N7 -1.5(11) . . . . ?
N5 C11 C15 N8 -120.1(9) . . . . ?
N5 C11 C15 C14 117.1(10) . . . . ?
N6 C11 C12 C13 138.1(12) . . . . ?
N6 C11 C15 N7 114.4(9) . . . . ?
N6 C11 C15 N8 -4.2(11) . . . . ?
N6 C11 C15 C14 -127.0(9) . . . . ?
N9 C20 C21 C22 -141.6(9) . . . . ?
N9 C20 C24 N11 3.2(10) . . . . ?
N9 C20 C24 N12 -115.4(8) . . . . ?
N9 C20 C24 C23 127.0(9) . . . . ?
N10 C20 C21 C22 85.3(10) . . . . ?
N10 C20 C24 N11 121.0(8) . . . . ?
N10 C20 C24 N12 2.4(10) . . . . ?
N10 C20 C24 C23 -115.3(9) . . . . ?
N13 C29 C30 C31 -86.8(12) . . . . ?
N13 C29 C33 N15 -0.4(10) . . . . ?
N13 C29 C33 N16 -118.2(8) . . . . ?
N13 C29 C33 C32 118.3(10) . . . . ?
N14 C29 C30 C31 140.3(11) . . . . ?
N14 C29 C33 N15 119.1(9) . . . . ?
N14 C29 C33 N16 1.3(11) . . . . ?
N14 C29 C33 C32 -122.2(10) . . . . ?
N17 C38 C39 C40 -141.4(12) . . . . ?
N17 C38 C42 N19 -0.3(12) . . . . ?
N17 C38 C42 N20 -121.2(10) . . . . ?
N17 C38 C42 C41 120.0(11) . . . . ?
N18 C38 C39 C40 85.9(14) . . . . ?
N18 C38 C42 N19 116.3(9) . . . . ?
N18 C38 C42 N20 -4.6(12) . . . . ?
N18 C38 C42 C41 -123.4(10) . . . . ?
N21 C47 C48 C49 -141.2(12) . . . . ?
N21 C47 C51 N23 5.1(11) . . . . ?
N21 C47 C51 N24 -113.9(10) . . . . ?
N21 C47 C51 C50 125.0(10) . . . . ?
N22 C47 C48 C49 87.3(13) . . . . ?
N22 C47 C51 N23 119.9(9) . . . . ?
N22 C47 C51 N24 0.9(12) . . . . ?
N22 C47 C51 C50 -120.2(10) . . . . ?
C1 N1 C2 N2 -116.1(12) . . . . ?
C1 N1 C2 C3 109.8(13) . . . . ?
C1 N1 C2 C6 -6.0(12) . . . . ?
C1 N1 C54 N23 105.7(14) . . . . ?
C1 N3 C6 N4 112.2(12) . . . . ?
C1 N3 C6 C2 3.6(12) . . . . ?
C1 N3 C6 C5 -110.2(13) . . . . ?
C1 N3 C9 N5 -108.2(11) . . . . ?
C2 N1 C1 O1 -171.6(12) . . . . ?
C2 N1 C1 N3 8.3(13) . . . . ?
C2 N1 C54 N23 -88.3(14) . . . . ?
C2 N2 C7 O7 177.5(9) . . . . ?
C2 N2 C7 N4 0.6(12) . . . . ?
C2 N2 C53 N24 85.9(13) . . . . ?
C2 C3 C4 C5 33.3(17) . . . . ?
C3 C2 C6 N3 -120.8(9) . . . . ?
C3 C2 C6 N4 121.8(9) . . . . ?
C3 C2 C6 C5 1.7(12) . . . . ?
C3 C4 C5 C6 -33.5(18) . . . . ?
C4 C5 C6 N3 130.9(14) . . . . ?
C4 C5 C6 N4 -92.1(16) . . . . ?
C4 C5 C6 C2 18.9(15) . . . . ?
C6 N3 C1 O1 172.6(11) . . . . ?
C6 N3 C1 N1 -7.3(13) . . . . ?
C6 N3 C9 N5 87.2(12) . . . . ?
C6 N4 C7 O7 -175.9(9) . . . . ?
C6 N4 C7 N2 1.0(11) . . . . ?
C6 N4 C8 N6 -83.9(13) . . . . ?
C6 C2 C3 C4 -21.4(15) . . . . ?
C7 N2 C2 N1 108.7(11) . . . . ?
C7 N2 C2 C3 -116.3(11) . . . . ?
C7 N2 C2 C6 -1.7(11) . . . . ?
C7 N2 C53 N24 -101.7(12) . . . . ?
C7 N4 C6 N3 -110.4(11) . . . . ?
C7 N4 C6 C2 -1.9(11) . . . . ?
C7 N4 C6 C5 111.1(12) . . . . ?
C7 N4 C8 N6 107.7(11) . . . . ?
C8 N4 C6 N3 80.5(13) . . . . ?
C8 N4 C6 C2 -171.0(9) . . . . ?
C8 N4 C6 C5 -58.0(15) . . . . ?
C8 N4 C7 O7 -6.6(15) . . . . ?
C8 N4 C7 N2 170.3(9) . . . . ?
C8 N6 C11 N5 -78.5(12) . . . . ?
C8 N6 C11 C12 49.0(15) . . . . ?
C8 N6 C11 C15 168.6(10) . . . . ?
C8 N6 C16 O8 9.8(16) . . . . ?
C8 N6 C16 N8 -168.6(9) . . . . ?
C9 N3 C1 O1 6.8(17) . . . . ?
C9 N3 C1 N1 -173.1(9) . . . . ?
C9 N3 C6 N4 -82.3(13) . . . . ?
C9 N3 C6 C2 169.2(9) . . . . ?
C9 N3 C6 C5 55.3(15) . . . . ?
C9 N5 C10 O2 -7.2(19) . . . . ?
C9 N5 C10 N7 173.8(11) . . . . ?
C9 N5 C11 N6 77.8(13) . . . . ?
C9 N5 C11 C12 -49.8(16) . . . . ?
C9 N5 C11 C15 -170.4(11) . . . . ?
C10 N5 C9 N3 105.7(12) . . . . ?
C10 N5 C11 N6 -113.8(10) . . . . ?
C10 N5 C11 C12 118.6(11) . . . . ?
C10 N5 C11 C15 -2.0(12) . . . . ?
C10 N7 C15 N8 118.1(11) . . . . ?
C10 N7 C15 C11 4.8(13) . . . . ?
C10 N7 C15 C14 -105.8(12) . . . . ?
C10 N7 C18 N9 -108.8(12) . . . . ?
C11 N5 C9 N3 -87.4(13) . . . . ?
C11 N5 C10 O2 -175.9(12) . . . . ?
C11 N5 C10 N7 5.0(13) . . . . ?
C11 N6 C8 N4 87.2(13) . . . . ?
C11 N6 C16 O8 174.6(10) . . . . ?
C11 N6 C16 N8 -3.8(11) . . . . ?
C11 C12 C13 C14 -33.0(17) . . . . ?
C12 C11 C15 N7 -123.8(10) . . . . ?
C12 C11 C15 N8 117.6(10) . . . . ?
C12 C11 C15 C14 -5.3(12) . . . . ?
C12 C13 C14 C15 31.6(18) . . . . ?
C13 C14 C15 N7 93.8(14) . . . . ?
C13 C14 C15 N8 -131.5(13) . . . . ?
C13 C14 C15 C11 -16.1(14) . . . . ?
C15 N7 C10 O2 174.7(12) . . . . ?
C15 N7 C10 N5 -6.3(14) . . . . ?
C15 N7 C18 N9 79.5(13) . . . . ?
C15 N8 C16 O8 -177.4(10) . . . . ?
C15 N8 C16 N6 1.0(12) . . . . ?
C15 N8 C17 N10 -95.0(12) . . . . ?
C15 C11 C12 C13 22.0(14) . . . . ?
C16 N6 C8 N4 -110.9(12) . . . . ?
C16 N6 C11 N5 117.8(9) . . . . ?
C16 N6 C11 C12 -114.8(11) . . . . ?
C16 N6 C11 C15 4.9(11) . . . . ?
C16 N8 C15 N7 -108.8(10) . . . . ?
C16 N8 C15 C11 2.2(11) . . . . ?
C16 N8 C15 C14 116.1(11) . . . . ?
C16 N8 C17 N10 97.5(11) . . . . ?
C17 N8 C15 N7 82.3(12) . . . . ?
C17 N8 C15 C11 -166.7(9) . . . . ?
C17 N8 C15 C14 -52.7(13) . . . . ?
C17 N8 C16 O8 -8.1(16) . . . . ?
C17 N8 C16 N6 170.3(9) . . . . ?
C17 N10 C20 N9 -69.3(13) . . . . ?
C17 N10 C20 C21 65.2(13) . . . . ?
C17 N10 C20 C24 -179.7(9) . . . . ?
C17 N10 C25 O9 -3.7(17) . . . . ?
C17 N10 C25 N12 179.6(9) . . . . ?
C18 N7 C10 O2 2(2) . . . . ?
C18 N7 C10 N5 -178.9(10) . . . . ?
C18 N7 C15 N8 -69.6(14) . . . . ?
C18 N7 C15 C11 177.2(10) . . . . ?
C18 N7 C15 C14 66.6(14) . . . . ?
C18 N9 C19 O3 -11.5(18) . . . . ?
C18 N9 C19 N11 166.3(10) . . . . ?
C18 N9 C20 N10 84.1(13) . . . . ?
C18 N9 C20 C21 -49.1(13) . . . . ?
C18 N9 C20 C24 -164.7(9) . . . . ?
C19 N9 C18 N7 108.6(11) . . . . ?
C19 N9 C20 N10 -116.8(10) . . . . ?
C19 N9 C20 C21 110.0(10) . . . . ?
C19 N9 C20 C24 -5.6(11) . . . . ?
C19 N11 C24 N12 110.3(10) . . . . ?
C19 N11 C24 C20 0.1(11) . . . . ?
C19 N11 C24 C23 -116.7(10) . . . . ?
C19 N11 C27 N13 -105.4(12) . . . . ?
C20 N9 C18 N7 -94.3(12) . . . . ?
C20 N9 C19 O3 -171.7(10) . . . . ?
C20 N9 C19 N11 6.1(13) . . . . ?
C20 N10 C17 N8 80.3(13) . . . . ?
C20 N10 C25 O9 -179.6(11) . . . . ?
C20 N10 C25 N12 3.6(12) . . . . ?
C20 C21 C22 C23 41.2(11) . . . . ?
C21 C20 C24 N11 -119.2(9) . . . . ?
C21 C20 C24 N12 122.2(9) . . . . ?
C21 C20 C24 C23 4.6(11) . . . . ?
C21 C22 C23 C24 -38.2(11) . . . . ?
C22 C23 C24 N11 136.2(10) . . . . ?
C22 C23 C24 N12 -90.0(10) . . . . ?
C22 C23 C24 C20 20.7(11) . . . . ?
C24 N11 C19 O3 174.0(10) . . . . ?
C24 N11 C19 N9 -3.8(13) . . . . ?
C24 N11 C27 N13 92.4(12) . . . . ?
C24 N12 C25 O9 -178.6(11) . . . . ?
C24 N12 C25 N10 -1.9(12) . . . . ?
C24 N12 C26 N14 -74.2(14) . . . . ?
C24 C20 C21 C22 -28.2(11) . . . . ?
C25 N10 C17 N8 -95.2(12) . . . . ?
C25 N10 C20 N9 106.5(10) . . . . ?
C25 N10 C20 C21 -119.0(10) . . . . ?
C25 N10 C20 C24 -3.8(12) . . . . ?
C25 N12 C24 N11 -111.8(10) . . . . ?
C25 N12 C24 C20 -0.4(12) . . . . ?
C25 N12 C24 C23 113.0(10) . . . . ?
C25 N12 C26 N14 109.0(11) . . . . ?
C26 N12 C24 N11 71.2(13) . . . . ?
C26 N12 C24 C20 -177.4(10) . . . . ?
C26 N12 C24 C23 -64.0(13) . . . . ?
C26 N12 C25 O9 -1.5(17) . . . . ?
C26 N12 C25 N10 175.3(9) . . . . ?
C26 N14 C29 N13 -87.2(13) . . . . ?
C26 N14 C29 C30 45.2(15) . . . . ?
C26 N14 C29 C33 161.5(10) . . . . ?
C26 N14 C34 O10 11.9(19) . . . . ?
C26 N14 C34 N16 -163.6(9) . . . . ?
C27 N11 C19 O3 10.0(17) . . . . ?
C27 N11 C19 N9 -167.9(10) . . . . ?
C27 N11 C24 N12 -85.8(11) . . . . ?
C27 N11 C24 C20 164.1(9) . . . . ?
C27 N11 C24 C23 47.2(13) . . . . ?
C27 N13 C28 O4 2.3(16) . . . . ?
C27 N13 C28 N15 176.3(9) . . . . ?
C27 N13 C29 N14 71.3(13) . . . . ?
C27 N13 C29 C30 -61.5(13) . . . . ?
C27 N13 C29 C33 -176.0(9) . . . . ?
C28 N13 C27 N11 107.0(11) . . . . ?
C28 N13 C29 N14 -112.4(11) . . . . ?
C28 N13 C29 C30 114.8(11) . . . . ?
C28 N13 C29 C33 0.3(11) . . . . ?
C28 N15 C33 N16 111.2(11) . . . . ?
C28 N15 C33 C29 0.4(11) . . . . ?
C28 N15 C33 C32 -115.8(12) . . . . ?
C28 N15 C36 N17 -101.3(12) . . . . ?
C29 N13 C27 N11 -77.1(13) . . . . ?
C29 N13 C28 O4 -174.1(9) . . . . ?
C29 N13 C28 N15 -0.1(12) . . . . ?
C29 N14 C26 N12 91.2(12) . . . . ?
C29 N14 C34 O10 175.0(11) . . . . ?
C29 N14 C34 N16 -0.5(14) . . . . ?
C29 C30 C31 C32 -41.2(13) . . . . ?
C30 C29 C33 N15 -119.5(9) . . . . ?
C30 C29 C33 N16 122.7(9) . . . . ?
C30 C29 C33 C32 -0.8(13) . . . . ?
C30 C31 C32 C33 41.6(13) . . . . ?
C31 C32 C33 N15 88.3(13) . . . . ?
C31 C32 C33 N16 -140.1(12) . . . . ?
C31 C32 C33 C29 -24.2(14) . . . . ?
C33 N15 C28 O4 173.6(10) . . . . ?
C33 N15 C28 N13 -0.2(12) . . . . ?
C33 N15 C36 N17 81.4(13) . . . . ?
C33 N16 C34 O10 -174.5(10) . . . . ?
C33 N16 C34 N14 1.4(14) . . . . ?
C33 N16 C35 N18 -92.2(13) . . . . ?
C33 C29 C30 C31 25.1(12) . . . . ?
C34 N14 C26 N12 -108.2(12) . . . . ?
C34 N14 C29 N13 110.8(11) . . . . ?
C34 N14 C29 C30 -116.8(12) . . . . ?
C34 N14 C29 C33 -0.6(12) . . . . ?
C34 N16 C33 N15 -111.8(11) . . . . ?
C34 N16 C33 C29 -1.7(12) . . . . ?
C34 N16 C33 C32 117.0(12) . . . . ?
C34 N16 C35 N18 103.9(13) . . . . ?
C35 N16 C33 N15 82.5(13) . . . . ?
C35 N16 C33 C29 -167.4(10) . . . . ?
C35 N16 C33 C32 -48.7(16) . . . . ?
C35 N16 C34 O10 -8.3(18) . . . . ?
C35 N16 C34 N14 167.6(10) . . . . ?
C35 N18 C38 N17 -74.8(14) . . . . ?
C35 N18 C38 C39 60.1(16) . . . . ?
C35 N18 C38 C42 174.4(11) . . . . ?
C35 N18 C43 O11 1.1(19) . . . . ?
C35 N18 C43 N20 -171.3(11) . . . . ?
C36 N15 C28 O4 -4.1(17) . . . . ?
C36 N15 C28 N13 -177.9(9) . . . . ?
C36 N15 C33 N16 -71.1(13) . . . . ?
C36 N15 C33 C29 178.1(9) . . . . ?
C36 N15 C33 C32 61.8(15) . . . . ?
C36 N17 C37 O5 -11.1(19) . . . . ?
C36 N17 C37 N19 166.7(11) . . . . ?
C36 N17 C38 N18 86.3(13) . . . . ?
C36 N17 C38 C39 -47.0(16) . . . . ?
C36 N17 C38 C42 -165.1(10) . . . . ?
C37 N17 C36 N15 104.7(13) . . . . ?
C37 N17 C38 N18 -110.8(11) . . . . ?
C37 N17 C38 C39 115.9(12) . . . . ?
C37 N17 C38 C42 -2.2(12) . . . . ?
C37 N19 C42 N20 116.4(11) . . . . ?
C37 N19 C42 C38 2.7(12) . . . . ?
C37 N19 C42 C41 -110.2(12) . . . . ?
C37 N19 C45 N21 -107.2(14) . . . . ?
C38 N17 C36 N15 -95.1(13) . . . . ?
C38 N17 C37 O5 -173.6(11) . . . . ?
C38 N17 C37 N19 4.2(14) . . . . ?
C38 N18 C35 N16 81.1(14) . . . . ?
C38 N18 C43 O11 172.5(11) . . . . ?
C38 N18 C43 N20 0.0(14) . . . . ?
C38 C39 C40 C41 44.9(13) . . . . ?
C39 C38 C42 N19 -124.7(11) . . . . ?
C39 C38 C42 N20 114.3(11) . . . . ?
C39 C38 C42 C41 -4.4(14) . . . . ?
C39 C40 C41 C42 -47.4(13) . . . . ?
C40 C41 C42 N19 143.5(11) . . . . ?
C40 C41 C42 N20 -82.0(13) . . . . ?
C40 C41 C42 C38 31.1(13) . . . . ?
C42 N19 C37 O5 173.3(12) . . . . ?
C42 N19 C37 N17 -4.4(14) . . . . ?
C42 N19 C45 N21 87.0(15) . . . . ?
C42 N20 C43 O11 -175.9(11) . . . . ?
C42 N20 C43 N18 -3.4(14) . . . . ?
C42 N20 C44 N22 -83.5(15) . . . . ?
C42 C38 C39 C40 -24.7(14) . . . . ?
C43 N18 C35 N16 -108.6(13) . . . . ?
C43 N18 C38 N17 113.8(11) . . . . ?
C43 N18 C38 C39 -111.3(12) . . . . ?
C43 N18 C38 C42 3.0(13) . . . . ?
C43 N20 C42 N19 -107.7(11) . . . . ?
C43 N20 C42 C38 5.2(13) . . . . ?
C43 N20 C42 C41 118.0(12) . . . . ?
C43 N20 C44 N22 98.1(13) . . . . ?
C44 N20 C42 N19 73.8(15) . . . . ?
C44 N20 C42 C38 -173.3(11) . . . . ?
C44 N20 C42 C41 -60.5(16) . . . . ?
C44 N20 C43 O11 2.6(18) . . . . ?
C44 N20 C43 N18 175.1(11) . . . . ?
C44 N22 C47 N21 -77.1(15) . . . . ?
C44 N22 C47 C48 57.0(15) . . . . ?
C44 N22 C47 C51 174.4(11) . . . . ?
C44 N22 C52 O12 1(2) . . . . ?
C44 N22 C52 N24 -177.6(11) . . . . ?
C45 N19 C37 O5 6(2) . . . . ?
C45 N19 C37 N17 -172.0(11) . . . . ?
C45 N19 C42 N20 -76.2(14) . . . . ?
C45 N19 C42 C38 170.1(11) . . . . ?
C45 N19 C42 C41 57.2(15) . . . . ?
C45 N21 C46 O6 -10(2) . . . . ?
C45 N21 C46 N23 178.6(11) . . . . ?
C45 N21 C47 N22 75.9(14) . . . . ?
C45 N21 C47 C48 -57.2(16) . . . . ?
C45 N21 C47 C51 -176.5(11) . . . . ?
C46 N21 C45 N19 108.0(14) . . . . ?
C46 N21 C47 N22 -118.4(11) . . . . ?
C46 N21 C47 C48 108.6(13) . . . . ?
C46 N21 C47 C51 -10.7(13) . . . . ?
C46 N23 C51 N24 113.6(12) . . . . ?
C46 N23 C51 C47 1.9(13) . . . . ?
C46 N23 C51 C50 -112.6(12) . . . . ?
C46 N23 C54 N1 -105.2(14) . . . . ?
C47 N21 C45 N19 -87.6(15) . . . . ?
C47 N21 C46 O6 -176.5(12) . . . . ?
C47 N21 C46 N23 12.4(14) . . . . ?
C47 N22 C44 N20 87.0(15) . . . . ?
C47 N22 C52 O12 173.1(12) . . . . ?
C47 N22 C52 N24 -5.8(14) . . . . ?
C47 C48 C49 C50 43.2(15) . . . . ?
C48 C47 C51 N23 -119.2(10) . . . . ?
C48 C47 C51 N24 121.9(11) . . . . ?
C48 C47 C51 C50 0.8(14) . . . . ?
C48 C49 C50 C51 -42.1(14) . . . . ?
C49 C50 C51 N23 136.3(11) . . . . ?
C49 C50 C51 N24 -90.3(13) . . . . ?
C49 C50 C51 C47 23.3(13) . . . . ?
C51 N23 C46 O6 -179.8(12) . . . . ?
C51 N23 C46 N21 -8.7(14) . . . . ?
C51 N23 C54 N1 91.1(15) . . . . ?
C51 N24 C52 O12 -172.2(12) . . . . ?
C51 N24 C52 N22 6.6(15) . . . . ?
C51 N24 C53 N2 -83.0(15) . . . . ?
C51 C47 C48 C49 -25.4(14) . . . . ?
C52 N22 C44 N20 -102.4(13) . . . . ?
C52 N22 C47 N21 111.4(11) . . . . ?
C52 N22 C47 C48 -114.5(12) . . . . ?
C52 N22 C47 C51 2.8(13) . . . . ?
C52 N24 C51 N23 -116.2(12) . . . . ?
C52 N24 C51 C47 -4.6(14) . . . . ?
C52 N24 C51 C50 110.4(13) . . . . ?
C52 N24 C53 N2 110.3(13) . . . . ?
C53 N2 C2 N1 -78.4(13) . . . . ?
C53 N2 C2 C3 56.5(14) . . . . ?
C53 N2 C2 C6 171.2(9) . . . . ?
C53 N2 C7 O7 4.4(15) . . . . ?
C53 N2 C7 N4 -172.5(8) . . . . ?
C53 N24 C51 N23 76.2(14) . . . . ?
C53 N24 C51 C47 -172.2(10) . . . . ?
C53 N24 C51 C50 -57.2(16) . . . . ?
C53 N24 C52 O12 -4(2) . . . . ?
C53 N24 C52 N22 174.7(10) . . . . ?
C54 N1 C1 O1 -4(2) . . . . ?
C54 N1 C1 N3 175.5(10) . . . . ?
C54 N1 C2 N2 76.9(14) . . . . ?
C54 N1 C2 C3 -57.2(16) . . . . ?
C54 N1 C2 C6 -173.0(10) . . . . ?
C54 N23 C46 O6 15(2) . . . . ?
C54 N23 C46 N21 -173.6(12) . . . . ?
C54 N23 C51 N24 -80.9(14) . . . . ?
C54 N23 C51 C47 167.4(11) . . . . ?
C54 N23 C51 C50 52.9(15) . . . . ?
Ni4 O23 C82 N33 -153.8(9) . . . . ?
Ni4 O23 C82 N35 30(2) . . . . ?
Ni4 O24 C91 N37 -44.3(18) . . . . ?
Ni4 O24 C91 N39 131.1(13) . . . . ?
N25 C65 C66 C67 -86.8(14) . . . . ?
N25 C65 C69 N27 0.7(11) . . . . ?
N25 C65 C69 N28 -117.4(10) . . . . ?
N25 C65 C69 C68 120.6(10) . . . . ?
N26 C65 C66 C67 141.0(12) . . . . ?
N26 C65 C69 N27 114.9(9) . . . . ?
N26 C65 C69 N28 -3.3(12) . . . . ?
N26 C65 C69 C68 -125.2(10) . . . . ?
N29 C74 C75 C76 -93.2(13) . . . . ?
N29 C74 C78 N31 -3.4(10) . . . . ?
N29 C74 C78 N32 -121.3(9) . . . . ?
N29 C74 C78 C77 116.9(9) . . . . ?
N30 C74 C75 C76 133.4(12) . . . . ?
N30 C74 C78 N31 117.7(9) . . . . ?
N30 C74 C78 N32 -0.2(10) . . . . ?
N30 C74 C78 C77 -122.0(10) . . . . ?
N33 C83 C84 C85 -137.2(12) . . . . ?
N33 C83 C87 N35 2.6(10) . . . . ?
N33 C83 C87 N36 -115.4(8) . . . . ?
N33 C83 C87 C86 123.2(9) . . . . ?
N34 C83 C84 C85 91.5(14) . . . . ?
N34 C83 C87 N35 120.4(8) . . . . ?
N34 C83 C87 N36 2.5(10) . . . . ?
N34 C83 C87 C86 -119.0(9) . . . . ?
N37 C92 C93 C94 -86.5(11) . . . . ?
N37 C92 C96 N39 -3.2(11) . . . . ?
N37 C92 C96 N40 -121.5(9) . . . . ?
N37 C92 C96 C95 115.7(9) . . . . ?
N38 C92 C93 C94 141.0(10) . . . . ?
N38 C92 C96 N39 114.1(9) . . . . ?
N38 C92 C96 N40 -4.2(11) . . . . ?
N38 C92 C96 C95 -127.0(9) . . . . ?
N41 C101 C102 C103 -141.7(10) . . . . ?
N41 C101 C105 N43 -1.7(11) . . . . ?
N41 C101 C105 N44 -120.4(9) . . . . ?
N41 C101 C105 C104 121.2(10) . . . . ?
N42 C101 C102 C103 87.2(11) . . . . ?
N42 C101 C105 N43 117.2(10) . . . . ?
N42 C101 C105 N44 -1.4(11) . . . . ?
N42 C101 C105 C104 -119.9(11) . . . . ?
N45 C56 C57 C58 -88.4(14) . . . . ?
N45 C56 C60 N47 4.6(11) . . . . ?
N45 C56 C60 N48 -116.5(9) . . . . ?
N45 C56 C60 C59 124.5(10) . . . . ?
N46 C56 C57 C58 136.0(13) . . . . ?
N46 C56 C60 N47 122.6(9) . . . . ?
N46 C56 C60 N48 1.6(11) . . . . ?
N46 C56 C60 C59 -117.4(10) . . . . ?
C55 N45 C56 N46 -112.5(12) . . . . ?
C55 N45 C56 C57 111.5(12) . . . . ?
C55 N45 C56 C60 -2.9(12) . . . . ?
C55 N45 C108 N43 108.4(12) . . . . ?
C55 N47 C60 N48 105.6(12) . . . . ?
C55 N47 C60 C56 -5.1(13) . . . . ?
C55 N47 C60 C59 -118.1(12) . . . . ?
C55 N47 C63 N25 -98.4(12) . . . . ?
C56 N45 C55 O20 -172.6(11) . . . . ?
C56 N45 C55 N47 -0.1(13) . . . . ?
C56 N45 C108 N43 -79.9(14) . . . . ?
C56 N46 C61 O16 175.1(11) . . . . ?
C56 N46 C61 N48 -1.3(14) . . . . ?
C56 N46 C107 N44 91.4(13) . . . . ?
C56 C57 C58 C59 -42.3(15) . . . . ?
C57 C56 C60 N47 -116.5(10) . . . . ?
C57 C56 C60 N48 122.5(10) . . . . ?
C57 C56 C60 C59 3.5(12) . . . . ?
C57 C58 C59 C60 43.8(14) . . . . ?
C58 C59 C60 N47 84.6(14) . . . . ?
C58 C59 C60 N48 -138.3(12) . . . . ?
C58 C59 C60 C56 -28.4(13) . . . . ?
C60 N47 C55 O20 175.6(12) . . . . ?
C60 N47 C55 N45 3.5(14) . . . . ?
C60 N47 C63 N25 84.2(13) . . . . ?
C60 N48 C61 O16 -173.9(11) . . . . ?
C60 N48 C61 N46 2.5(13) . . . . ?
C60 N48 C62 N26 -87.5(13) . . . . ?
C60 C56 C57 C58 23.5(14) . . . . ?
C61 N46 C56 N45 108.9(12) . . . . ?
C61 N46 C56 C57 -114.9(12) . . . . ?
C61 N46 C56 C60 -0.2(13) . . . . ?
C61 N46 C107 N44 -102.7(13) . . . . ?
C61 N48 C60 N47 -115.0(12) . . . . ?
C61 N48 C60 C56 -2.6(12) . . . . ?
C61 N48 C60 C59 108.9(13) . . . . ?
C61 N48 C62 N26 105.1(13) . . . . ?
C62 N26 C65 N25 -81.1(14) . . . . ?
C62 N26 C65 C66 53.6(17) . . . . ?
C62 N26 C65 C69 170.6(11) . . . . ?
C62 N26 C70 O15 9(2) . . . . ?
C62 N26 C70 N28 -173.5(11) . . . . ?
C62 N48 C60 N47 76.7(13) . . . . ?
C62 N48 C60 C56 -170.9(10) . . . . ?
C62 N48 C60 C59 -59.5(15) . . . . ?
C62 N48 C61 O16 -5.8(19) . . . . ?
C62 N48 C61 N46 170.6(10) . . . . ?
C63 N25 C64 O21 -8.8(18) . . . . ?
C63 N25 C64 N27 176.0(10) . . . . ?
C63 N25 C65 N26 79.1(14) . . . . ?
C63 N25 C65 C66 -56.1(16) . . . . ?
C63 N25 C65 C69 -172.4(10) . . . . ?
C63 N47 C55 O20 -2.1(19) . . . . ?
C63 N47 C55 N45 -174.2(9) . . . . ?
C63 N47 C60 N48 -76.8(14) . . . . ?
C63 N47 C60 C56 172.4(10) . . . . ?
C63 N47 C60 C59 59.5(15) . . . . ?
C64 N25 C63 N47 106.0(12) . . . . ?
C64 N25 C65 N26 -113.9(11) . . . . ?
C64 N25 C65 C66 110.8(12) . . . . ?
C64 N25 C65 C69 -5.5(13) . . . . ?
C64 N27 C69 N28 119.1(11) . . . . ?
C64 N27 C69 C65 4.3(12) . . . . ?
C64 N27 C69 C68 -109.3(12) . . . . ?
C64 N27 C72 N29 -111.4(12) . . . . ?
C65 N25 C63 N47 -88.1(13) . . . . ?
C65 N25 C64 O21 -176.3(12) . . . . ?
C65 N25 C64 N27 8.5(13) . . . . ?
C65 N26 C62 N48 93.5(15) . . . . ?
C65 N26 C70 O15 171.2(12) . . . . ?
C65 N26 C70 N28 -10.9(15) . . . . ?
C65 C66 C67 C68 -43.2(15) . . . . ?
C66 C65 C69 N27 -121.4(10) . . . . ?
C66 C65 C69 N28 120.4(10) . . . . ?
C66 C65 C69 C68 -1.5(12) . . . . ?
C66 C67 C68 C69 40.9(14) . . . . ?
C67 C68 C69 N27 89.7(13) . . . . ?
C67 C68 C69 N28 -140.1(11) . . . . ?
C67 C68 C69 C65 -23.2(12) . . . . ?
C69 N27 C64 O21 177.2(12) . . . . ?
C69 N27 C64 N25 -7.9(13) . . . . ?
C69 N27 C72 N29 79.9(15) . . . . ?
C69 N28 C70 O15 -173.7(13) . . . . ?
C69 N28 C70 N26 8.6(15) . . . . ?
C69 N28 C71 N30 -90.1(16) . . . . ?
C69 C65 C66 C67 26.6(13) . . . . ?
C70 N26 C62 N48 -106.5(13) . . . . ?
C70 N26 C65 N25 116.6(11) . . . . ?
C70 N26 C65 C66 -108.8(13) . . . . ?
C70 N26 C65 C69 8.3(12) . . . . ?
C70 N28 C69 N27 -116.0(11) . . . . ?
C70 N28 C69 C65 -3.1(13) . . . . ?
C70 N28 C69 C68 112.7(12) . . . . ?
C70 N28 C71 N30 108.0(14) . . . . ?
C71 N28 C69 N27 80.4(15) . . . . ?
C71 N28 C69 C65 -166.7(11) . . . . ?
C71 N28 C69 C68 -50.9(16) . . . . ?
C71 N28 C70 O15 -9(2) . . . . ?
C71 N28 C70 N26 173.2(11) . . . . ?
C71 N30 C74 N29 -73.6(14) . . . . ?
C71 N30 C74 C75 57.8(15) . . . . ?
C71 N30 C74 C78 174.1(10) . . . . ?
C71 N30 C79 O14 3(2) . . . . ?
C71 N30 C79 N32 -176.4(10) . . . . ?
C72 N27 C64 O21 6.9(19) . . . . ?
C72 N27 C64 N25 -178.1(10) . . . . ?
C72 N27 C69 N28 -71.5(14) . . . . ?
C72 N27 C69 C65 173.7(10) . . . . ?
C72 N27 C69 C68 60.1(15) . . . . ?
C72 N29 C73 O22 -8.7(16) . . . . ?
C72 N29 C73 N31 173.1(9) . . . . ?
C72 N29 C74 N30 77.0(13) . . . . ?
C72 N29 C74 C75 -55.9(14) . . . . ?
C72 N29 C74 C78 -169.8(9) . . . . ?
C73 N29 C72 N27 106.3(12) . . . . ?
C73 N29 C74 N30 -111.9(11) . . . . ?
C73 N29 C74 C75 115.2(11) . . . . ?
C73 N29 C74 C78 1.2(11) . . . . ?
C73 N31 C78 N32 113.2(10) . . . . ?
C73 N31 C78 C74 4.9(11) . . . . ?
C73 N31 C78 C77 -107.3(11) . . . . ?
C73 N31 C81 N33 -111.4(11) . . . . ?
C74 N29 C72 N27 -83.5(14) . . . . ?
C74 N29 C73 O22 -180.0(9) . . . . ?
C74 N29 C73 N31 1.8(12) . . . . ?
C74 N30 C71 N28 81.2(15) . . . . ?
C74 N30 C79 O14 174.4(12) . . . . ?
C74 N30 C79 N32 -4.7(13) . . . . ?
C74 C75 C76 C77 -32.2(18) . . . . ?
C75 C74 C78 N31 -120.7(9) . . . . ?
C75 C74 C78 N32 121.4(9) . . . . ?
C75 C74 C78 C77 -0.4(12) . . . . ?
C75 C76 C77 C78 33.7(19) . . . . ?
C76 C77 C78 N31 89.4(16) . . . . ?
C76 C77 C78 N32 -132.1(15) . . . . ?
C76 C77 C78 C74 -20.5(16) . . . . ?
C78 N31 C73 O22 177.3(9) . . . . ?
C78 N31 C73 N29 -4.5(12) . . . . ?
C78 N31 C81 N33 84.4(12) . . . . ?
C78 N32 C79 O14 -174.3(12) . . . . ?
C78 N32 C79 N30 4.7(13) . . . . ?
C78 N32 C80 N34 -85.9(13) . . . . ?
C78 C74 C75 C76 18.3(14) . . . . ?
C79 N30 C71 N28 -108.5(13) . . . . ?
C79 N30 C74 N29 115.2(11) . . . . ?
C79 N30 C74 C75 -113.4(12) . . . . ?
C79 N30 C74 C78 3.0(12) . . . . ?
C79 N32 C78 N31 -110.3(11) . . . . ?
C79 N32 C78 C74 -2.6(11) . . . . ?
C79 N32 C78 C77 110.6(12) . . . . ?
C79 N32 C80 N34 107.6(12) . . . . ?
C80 N32 C78 N31 82.5(13) . . . . ?
C80 N32 C78 C74 -169.9(9) . . . . ?
C80 N32 C78 C77 -56.6(15) . . . . ?
C80 N32 C79 O14 -6.6(18) . . . . ?
C80 N32 C79 N30 172.4(10) . . . . ?
C80 N34 C83 N33 -77.3(13) . . . . ?
C80 N34 C83 C84 53.9(15) . . . . ?
C80 N34 C83 C87 172.0(10) . . . . ?
C80 N34 C88 O13 2.3(19) . . . . ?
C80 N34 C88 N36 -174.6(10) . . . . ?
C81 N31 C73 O22 12.0(16) . . . . ?
C81 N31 C73 N29 -169.9(9) . . . . ?
C81 N31 C78 N32 -81.1(12) . . . . ?
C81 N31 C78 C74 170.6(9) . . . . ?
C81 N31 C78 C77 58.4(14) . . . . ?
C81 N33 C82 O23 -7.4(16) . . . . ?
C81 N33 C82 N35 169.2(9) . . . . ?
C81 N33 C83 N34 78.8(13) . . . . ?
C81 N33 C83 C84 -53.9(14) . . . . ?
C81 N33 C83 C87 -169.7(9) . . . . ?
C82 N33 C81 N31 108.1(11) . . . . ?
C82 N33 C83 N34 -114.1(10) . . . . ?
C82 N33 C83 C84 113.2(11) . . . . ?
C82 N33 C83 C87 -2.6(11) . . . . ?
C82 N35 C87 N36 110.2(11) . . . . ?
C82 N35 C87 C83 -2.0(11) . . . . ?
C82 N35 C87 C86 -116.9(11) . . . . ?
C82 N35 C90 N37 -98.8(11) . . . . ?
C83 N33 C81 N31 -85.9(12) . . . . ?
C83 N33 C82 O23 -175.2(9) . . . . ?
C83 N33 C82 N35 1.4(12) . . . . ?
C83 N34 C80 N32 84.8(13) . . . . ?
C83 N34 C88 O13 174.9(12) . . . . ?
C83 N34 C88 N36 -1.9(13) . . . . ?
C83 C84 C85 C86 36.8(16) . . . . ?
C84 C83 C87 N35 -116.4(9) . . . . ?
C84 C83 C87 N36 125.7(9) . . . . ?
C84 C83 C87 C86 4.3(11) . . . . ?
C84 C85 C86 C87 -34.3(16) . . . . ?
C85 C86 C87 N35 133.0(12) . . . . ?
C85 C86 C87 N36 -95.5(13) . . . . ?
C85 C86 C87 C83 18.3(13) . . . . ?
C87 N35 C82 O23 176.8(10) . . . . ?
C87 N35 C82 N33 0.4(11) . . . . ?
C87 N35 C90 N37 93.5(12) . . . . ?
C87 N36 C88 O13 -173.4(11) . . . . ?
C87 N36 C88 N34 3.7(12) . . . . ?
C87 N36 C89 N38 -79.8(13) . . . . ?
C87 C83 C84 C85 -24.5(14) . . . . ?
C88 N34 C80 N32 -103.4(12) . . . . ?
C88 N34 C83 N33 110.3(11) . . . . ?
C88 N34 C83 C84 -118.6(11) . . . . ?
C88 N34 C83 C87 -0.4(12) . . . . ?
C88 N36 C87 N35 -116.7(10) . . . . ?
C88 N36 C87 C83 -3.8(11) . . . . ?
C88 N36 C87 C86 111.0(11) . . . . ?
C88 N36 C89 N38 104.4(11) . . . . ?
C89 N36 C87 N35 67.1(13) . . . . ?
C89 N36 C87 C83 179.9(9) . . . . ?
C89 N36 C87 C86 -65.3(13) . . . . ?
C89 N36 C88 O13 3.0(17) . . . . ?
C89 N36 C88 N34 -180.0(9) . . . . ?
C89 N38 C92 N37 -79.6(13) . . . . ?
C89 N38 C92 C93 53.3(15) . . . . ?
C89 N38 C92 C96 169.6(9) . . . . ?
C89 N38 C97 O18 9.1(17) . . . . ?
C89 N38 C97 N40 -169.9(10) . . . . ?
C90 N35 C82 O23 7.6(16) . . . . ?
C90 N35 C82 N33 -168.9(8) . . . . ?
C90 N35 C87 N36 -81.4(12) . . . . ?
C90 N35 C87 C83 166.5(9) . . . . ?
C90 N35 C87 C86 51.5(13) . . . . ?
C90 N37 C91 O24 -4.5(16) . . . . ?
C90 N37 C91 N39 179.5(10) . . . . ?
C90 N37 C92 N38 72.5(14) . . . . ?
C90 N37 C92 C93 -62.0(14) . . . . ?
C90 N37 C92 C96 -176.4(10) . . . . ?
C91 N37 C90 N35 100.4(12) . . . . ?
C91 N37 C92 N38 -110.2(10) . . . . ?
C91 N37 C92 C93 115.3(11) . . . . ?
C91 N37 C92 C96 0.9(11) . . . . ?
C91 N39 C96 N40 115.9(10) . . . . ?
C91 N39 C96 C92 4.7(12) . . . . ?
C91 N39 C96 C95 -108.1(11) . . . . ?
C91 N39 C99 N41 -111.7(12) . . . . ?
C92 N37 C90 N35 -82.6(13) . . . . ?
C92 N37 C91 O24 178.1(10) . . . . ?
C92 N37 C91 N39 2.1(13) . . . . ?
C92 N38 C89 N36 92.3(13) . . . . ?
C92 N38 C97 O18 173.2(11) . . . . ?
C92 N38 C97 N40 -5.8(13) . . . . ?
C92 C93 C94 C95 -39.7(12) . . . . ?
C93 C92 C96 N39 -122.5(9) . . . . ?
C93 C92 C96 N40 119.2(9) . . . . ?
C93 C92 C96 C95 -3.6(11) . . . . ?
C93 C94 C95 C96 37.7(12) . . . . ?
C94 C95 C96 N39 91.5(11) . . . . ?
C94 C95 C96 N40 -134.2(10) . . . . ?
C94 C95 C96 C92 -20.6(11) . . . . ?
C96 N39 C91 O24 179.8(10) . . . . ?
C96 N39 C91 N37 -4.4(13) . . . . ?
C96 N39 C99 N41 78.0(13) . . . . ?
C96 N40 C97 O18 -176.1(11) . . . . ?
C96 N40 C97 N38 2.8(13) . . . . ?
C96 N40 C98 N42 -91.4(13) . . . . ?
C96 C92 C93 C94 26.1(11) . . . . ?
C97 N38 C89 N36 -105.9(12) . . . . ?
C97 N38 C92 N37 116.8(10) . . . . ?
C97 N38 C92 C93 -110.3(11) . . . . ?
C97 N38 C92 C96 6.0(12) . . . . ?
C97 N40 C96 N39 -110.3(10) . . . . ?
C97 N40 C96 C92 1.0(12) . . . . ?
C97 N40 C96 C95 115.4(11) . . . . ?
C97 N40 C98 N42 104.5(11) . . . . ?
C98 N40 C96 N39 84.2(12) . . . . ?
C98 N40 C96 C92 -164.5(10) . . . . ?
C98 N40 C96 C95 -50.1(14) . . . . ?
C98 N40 C97 O18 -10.5(19) . . . . ?
C98 N40 C97 N38 168.4(10) . . . . ?
C98 N42 C101 N41 -70.8(13) . . . . ?
C98 N42 C101 C102 60.9(13) . . . . ?
C98 N42 C101 C105 177.1(9) . . . . ?
C98 N42 C106 O17 0.9(18) . . . . ?
C98 N42 C106 N44 -176.9(9) . . . . ?
C99 N39 C91 O24 8.2(18) . . . . ?
C99 N39 C91 N37 -176.0(9) . . . . ?
C99 N39 C96 N40 -72.9(13) . . . . ?
C99 N39 C96 C92 175.9(10) . . . . ?
C99 N39 C96 C95 63.0(14) . . . . ?
C99 N41 C100 O19 -18.2(18) . . . . ?
C99 N41 C100 N43 164.1(9) . . . . ?
C99 N41 C101 N42 86.9(13) . . . . ?
C99 N41 C101 C102 -43.5(14) . . . . ?
C99 N41 C101 C105 -160.6(10) . . . . ?
C100 N41 C99 N39 111.5(11) . . . . ?
C100 N41 C101 N42 -114.0(11) . . . . ?
C100 N41 C101 C102 115.5(11) . . . . ?
C100 N41 C101 C105 -1.5(11) . . . . ?
C100 N43 C105 N44 113.8(11) . . . . ?
C100 N43 C105 C101 4.4(12) . . . . ?
C100 N43 C105 C104 -114.1(11) . . . . ?
C100 N43 C108 N45 -106.9(12) . . . . ?
C101 N41 C99 N39 -91.9(12) . . . . ?
C101 N41 C100 O19 -177.8(10) . . . . ?
C101 N41 C100 N43 4.4(12) . . . . ?
C101 N42 C98 N40 77.9(13) . . . . ?
C101 N42 C106 O17 176.1(11) . . . . ?
C101 N42 C106 N44 -1.7(13) . . . . ?
C101 C102 C103 C104 43.0(11) . . . . ?
C102 C101 C105 N43 -123.5(9) . . . . ?
C102 C101 C105 N44 117.8(9) . . . . ?
C102 C101 C105 C104 -0.7(13) . . . . ?
C102 C103 C104 C105 -44.0(12) . . . . ?
C103 C104 C105 N43 142.6(11) . . . . ?
C103 C104 C105 N44 -84.5(12) . . . . ?
C103 C104 C105 C101 26.4(13) . . . . ?
C105 N43 C100 O19 176.4(10) . . . . ?
C105 N43 C100 N41 -5.8(13) . . . . ?
C105 N43 C108 N45 91.7(13) . . . . ?
C105 N44 C106 O17 -177.1(12) . . . . ?
C105 N44 C106 N42 0.6(13) . . . . ?
C105 N44 C107 N46 -79.0(14) . . . . ?
C105 C101 C102 C103 -27.0(11) . . . . ?
C106 N42 C98 N40 -107.4(12) . . . . ?
C106 N42 C101 N41 114.1(11) . . . . ?
C106 N42 C101 C102 -114.2(11) . . . . ?
C106 N42 C101 C105 2.0(13) . . . . ?
C106 N44 C105 N43 -110.8(11) . . . . ?
C106 N44 C105 C101 0.6(12) . . . . ?
C106 N44 C105 C104 115.9(12) . . . . ?
C106 N44 C107 N46 102.7(12) . . . . ?
C107 N44 C105 N43 70.8(14) . . . . ?
C107 N44 C105 C101 -177.8(11) . . . . ?
C107 N44 C105 C104 -62.4(15) . . . . ?
C107 N44 C106 O17 1(2) . . . . ?
C107 N44 C106 N42 179.0(10) . . . . ?
C107 N46 C56 N45 -84.3(13) . . . . ?
C107 N46 C56 C57 51.9(15) . . . . ?
C107 N46 C56 C60 166.6(10) . . . . ?
C107 N46 C61 O16 8.1(19) . . . . ?
C107 N46 C61 N48 -168.3(10) . . . . ?
C108 N43 C100 O19 12.5(16) . . . . ?
C108 N43 C100 N41 -169.7(10) . . . . ?
C108 N43 C105 N44 -83.4(13) . . . . ?
C108 N43 C105 C101 167.3(10) . . . . ?
C108 N43 C105 C104 48.8(16) . . . . ?
C108 N45 C55 O20 0.0(19) . . . . ?
C108 N45 C55 N47 172.5(10) . . . . ?
C108 N45 C56 N46 75.0(14) . . . . ?
C108 N45 C56 C57 -61.0(16) . . . . ?
C108 N45 C56 C60 -175.4(10) . . . . ?

_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_zww20181206ni_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2126707'
loop_
_audit_author_name
_audit_author_address
'jun zheng'
;Guizhou University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H58 N20 Ni O14, 2(Cl O4), H2 O'
_chemical_formula_sum            'C45 H60 Cl2 N20 Ni O23'
_chemical_formula_weight         1378.74
_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'
Cl Cl 0.1484 0.1585 '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      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                   11.981(4)
_cell_length_b                   32.393(10)
_cell_length_c                   16.243(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.681(10)
_cell_angle_gamma                90
_cell_volume                     6232(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.786
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7485
_reflns_number_total             10988
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1148P)²+33.1632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2496
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O18-O16 \\sim O18-O17 \\sim O18-O15 \\sim O16-O17 \\sim O16-O15 \\sim O17-O15
 with sigma of 0.01
 O21-O26 \\sim O21-O20 \\sim O26-O24 \\sim O26-O20 \\sim O24-O20
 with sigma of 0.01
 Cl3-O21 \\sim Cl3-O26 \\sim Cl3-O24 \\sim Cl3-O20
 with sigma of 0.02
 O19-O23 \\sim O19-O25 \\sim O19-O22 \\sim O23-O25 \\sim O23-O22
 with sigma of 0.04
 Cl3-O19 \\sim Cl3-O23 \\sim Cl3-O25 \\sim Cl3-O22
 with sigma of 0.02
 O13-O12 \\sim O13-O11 \\sim O12-O14 \\sim O12-O11 \\sim O14-O11
 with sigma of 0.01
 Cl1-O18 \\sim Cl1-O16 \\sim Cl1-O17 \\sim Cl1-O15
 with sigma of 0.02
 Cl2-O13 \\sim Cl2-O12 \\sim Cl2-O14 \\sim Cl2-O11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O25)
\\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(Cl1) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.0002
Uanis(Cl2) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.0002
Uanis(C47) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O24)
\\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Rigid body (RIGU) restrains
 Cl3, O19, O21, O23, O25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl3, O20, O22, O24, O26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, O15, O16, O17, O18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 Cl2, O11, O12, O13, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(H3BC)=Sof(H3BD)=Sof(H5BC)=Sof(H5BD)=Sof(C46)=Sof(H46A)=Sof(H46B)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(H5AA)=Sof(H5AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1)
 Sof(H39C)=Sof(H39D)=Sof(H41C)=Sof(H41D)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(O20)=
 Sof(O22)=Sof(O24)=Sof(O26)=1-FVAR(2)
 Sof(H39A)=Sof(H39B)=Sof(H41A)=Sof(H41B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(O19)=
 Sof(O21)=Sof(O23)=Sof(O25)=FVAR(2)
 Sof(Cl2)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=1-FVAR(3)
 Sof(Cl1)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(O18)=FVAR(3)
6.a Free rotating group:
 O5W(H5WA,H5WB)
6.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
6.c Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5AA,H5AB), C5(H5BC,H5BD), C8(H8A,H8B),
 C9(H9A,H9B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C18(H18A,H18B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,
 H36B), C39(H39A,H39B), C39(H39C,H39D), C41(H41A,H41B), C41(H41C,H41D),
 C44(H44A,H44B), C45(H45A,H45B), C4(H4A,H4B), C40(H40A,H40B), C46(H46A,H46B),
 C47(H47A,H47B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.28444(6) 0.14347(2) 0.68616(5) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.4147(3) 0.13501(13) 0.7855(3) 0.0320(10) Uani 1 1 d . . . . .
O1W O 0.3594(4) 0.09940(14) 0.6247(3) 0.0411(11) Uani 1 1 d . . . . .
H1WA H 0.4082 0.0839 0.6591 0.062 Uiso 1 1 d GR . . . .
H1WB H 0.4047 0.1103 0.5910 0.062 Uiso 1 1 d GR . . . .
O2 O 0.3675(3) 0.18875(12) 0.6265(2) 0.0288(9) Uani 1 1 d . . . . .
O2W O 0.1551(3) 0.14976(14) 0.5897(3) 0.0380(11) Uani 1 1 d . . . . .
H2WA H 0.1017 0.1290 0.5871 0.057 Uiso 1 1 d GR . . . .
H2WB H 0.1776 0.1469 0.5383 0.057 Uiso 1 1 d GR . . . .
O3 O 0.4190(4) 0.13294(13) 0.4779(3) 0.0339(10) Uani 1 1 d . . . . .
O3W O 0.1943(4) 0.09827(15) 0.7372(3) 0.0447(12) Uani 1 1 d . . . . .
H3WA H 0.2401 0.0797 0.7718 0.067 Uiso 1 1 d GR . . . .
H3WB H 0.1564 0.0793 0.6985 0.067 Uiso 1 1 d GR . . . .
O4 O 0.4885(3) 0.04385(14) 0.5435(3) 0.0384(11) Uani 1 1 d . . . . .
O4W O 0.2121(3) 0.18714(14) 0.7491(3) 0.0362(10) Uani 1 1 d . . . . .
H4WA H 0.1706 0.2104 0.7277 0.054 Uiso 1 1 d GR . . . .
H4WB H 0.2120 0.1894 0.8066 0.054 Uiso 1 1 d GR . . . .
O5 O 0.4853(4) 0.04356(14) 0.7388(3) 0.0403(11) Uani 1 1 d . . . . .
O6 O 0.9059(3) 0.19094(13) 0.8553(3) 0.0371(11) Uani 1 1 d . . . . .
O7 O 0.8543(4) 0.24011(16) 0.6855(3) 0.0453(12) Uani 1 1 d . . . . .
O8 O 0.9124(4) 0.18866(15) 0.5199(3) 0.0446(12) Uani 1 1 d . . . . .
O9 O 0.9768(4) 0.09788(14) 0.5985(3) 0.0405(11) Uani 1 1 d . . . . .
O10 O 0.9794(4) 0.09873(13) 0.7969(3) 0.0386(11) Uani 1 1 d . . . . .
N1 N 0.5761(4) 0.12830(15) 0.8801(3) 0.0285(11) Uani 1 1 d . . . . .
N2 N 0.7739(4) 0.15011(14) 0.9066(3) 0.0272(11) Uani 1 1 d . . . . .
N3 N 0.5273(4) 0.19078(15) 0.8318(3) 0.0268(11) Uani 1 1 d . . . . .
N4 N 0.7242(4) 0.21320(14) 0.8618(3) 0.0281(11) Uani 1 1 d . . . . .
N5 N 0.4857(4) 0.23394(14) 0.7096(3) 0.0225(10) Uani 1 1 d . . . . .
N6 N 0.6852(4) 0.25121(15) 0.7324(3) 0.0252(11) Uani 1 1 d . . . . .
N7 N 0.4887(4) 0.23273(15) 0.5731(3) 0.0240(11) Uani 1 1 d . . . . .
N8 N 0.6886(4) 0.25059(15) 0.5955(3) 0.0270(11) Uani 1 1 d . . . . .
N9 N 0.5342(4) 0.18829(14) 0.4616(3) 0.0246(11) Uani 1 1 d . . . . .
N10 N 0.7306(4) 0.21098(15) 0.4766(3) 0.0292(12) Uani 1 1 d . . . . .
N11 N 0.5828(4) 0.12627(15) 0.4213(3) 0.0286(11) Uani 1 1 d . . . . .
N12 N 0.7798(4) 0.14797(16) 0.4427(3) 0.0297(12) Uani 1 1 d . . . . .
N13 N 0.6373(4) 0.05797(15) 0.4725(3) 0.0303(12) Uani 1 1 d . . . . .
N14 N 0.8356(4) 0.07888(15) 0.4930(3) 0.0295(11) Uani 1 1 d . . . . .
N15 N 0.6690(4) 0.02054(15) 0.5885(3) 0.0282(11) Uani 1 1 d . . . . .
N16 N 0.8669(4) 0.04055(15) 0.6082(3) 0.0290(11) Uani 1 1 d . . . . .
N17 N 0.6668(4) 0.02016(15) 0.7363(3) 0.0302(12) Uani 1 1 d . . . . .
N18 N 0.8620(4) 0.04351(14) 0.7576(3) 0.0276(11) Uani 1 1 d . . . . .
N19 N 0.6327(4) 0.06010(15) 0.8409(3) 0.0293(12) Uani 1 1 d . . . . .
N20 N 0.8299(4) 0.08190(15) 0.8649(3) 0.0298(12) Uani 1 1 d . . . . .
C1 C 0.4988(5) 0.15023(19) 0.8282(3) 0.0263(13) Uani 1 1 d . . . . .
C2 C 0.6612(5) 0.15492(18) 0.9278(3) 0.0260(13) Uani 1 1 d . . . . .
C3 C 0.6535(7) 0.1557(2) 1.0213(4) 0.0423(17) Uani 1 1 d . . . . .
H3AA H 0.6347 0.1286 1.0406 0.051 Uiso 0.483(17) 1 calc R . P A 1
H3AB H 0.7244 0.1646 1.0533 0.051 Uiso 0.483(17) 1 calc R . P A 1
H3BC H 0.7092 0.1378 1.0529 0.051 Uiso 0.517(17) 1 calc R . P A 2
H3BD H 0.5787 0.1484 1.0323 0.051 Uiso 0.517(17) 1 calc R . P A 2
C5 C 0.5982(6) 0.2232(2) 0.9701(4) 0.0414(17) Uani 1 1 d . . . . .
H5AA H 0.5371 0.2426 0.9541 0.050 Uiso 0.483(17) 1 calc R . P A 1
H5AB H 0.6638 0.2379 0.9977 0.050 Uiso 0.483(17) 1 calc R . P A 1
H5BC H 0.6116 0.2525 0.9643 0.050 Uiso 0.517(17) 1 calc R . P A 2
H5BD H 0.5207 0.2188 0.9788 0.050 Uiso 0.517(17) 1 calc R . P A 2
C6 C 0.6259(5) 0.19874(17) 0.8946(4) 0.0248(13) Uani 1 1 d . . . . .
C7 C 0.8107(5) 0.18482(18) 0.8720(4) 0.0273(13) Uani 1 1 d . . . . .
C8 C 0.4570(5) 0.22254(19) 0.7886(3) 0.0258(13) Uani 1 1 d . . . . .
H8A H 0.3793 0.2131 0.7806 0.031 Uiso 1 1 calc R . . . .
H8B H 0.4614 0.2469 0.8236 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7329(5) 0.25214(18) 0.8197(4) 0.0281(13) Uani 1 1 d . . . . .
H9A H 0.8119 0.2598 0.8247 0.034 Uiso 1 1 calc R . . . .
H9B H 0.6946 0.2732 0.8474 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4419(4) 0.21511(17) 0.6364(3) 0.0218(12) Uani 1 1 d . . . . .
C11 C 0.5725(5) 0.26399(17) 0.6984(4) 0.0245(13) Uani 1 1 d . . . . .
C12 C 0.5396(6) 0.30817(19) 0.7191(4) 0.0365(15) Uani 1 1 d . . . . .
H12A H 0.4922 0.3083 0.7626 0.044 Uiso 1 1 calc R . . . .
H12B H 0.6060 0.3249 0.7368 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4755(7) 0.3235(2) 0.6375(5) 0.0497(19) Uani 1 1 d . . . . .
H13A H 0.4731 0.3535 0.6364 0.060 Uiso 1 1 calc R . . . .
H13B H 0.3988 0.3130 0.6289 0.060 Uiso 1 1 calc R . . . .
C14 C 0.5413(6) 0.30701(19) 0.5718(4) 0.0351(15) Uani 1 1 d . . . . .
H14A H 0.6076 0.3237 0.5685 0.042 Uiso 1 1 calc R . . . .
H14B H 0.4947 0.3063 0.5175 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5744(5) 0.26332(17) 0.6026(4) 0.0237(12) Uani 1 1 d . . . . .
C16 C 0.7529(5) 0.24665(18) 0.6716(4) 0.0275(13) Uani 1 1 d . . . . .
C17 C 0.7379(6) 0.2505(2) 0.5197(4) 0.0299(14) Uani 1 1 d . . . . .
H17A H 0.697(5) 0.2711(17) 0.482(3) 0.016(14) Uiso 1 1 d . . . . .
H17B H 0.809(6) 0.258(2) 0.534(4) 0.037(18) Uiso 1 1 d . . . . .
C18 C 0.4605(5) 0.21972(18) 0.4873(3) 0.0252(13) Uani 1 1 d . . . . .
H18A H 0.4626 0.2437 0.4517 0.030 Uiso 1 1 calc R . . . .
H18B H 0.3838 0.2093 0.4787 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5044(5) 0.14769(19) 0.4565(4) 0.0274(13) Uani 1 1 d . . . . .
C20 C 0.6310(5) 0.19687(18) 0.4206(4) 0.0260(13) Uani 1 1 d . . . . .
C21 C 0.6088(6) 0.2214(2) 0.3401(4) 0.0356(15) Uani 1 1 d . . . . .
H21A H 0.6287 0.2502 0.3496 0.043 Uiso 1 1 calc R . . . .
H21B H 0.5301 0.2196 0.3152 0.043 Uiso 1 1 calc R . . . .
C22 C 0.6849(7) 0.2009(2) 0.2849(4) 0.0472(18) Uani 1 1 d . . . . .
H22A H 0.6615 0.2079 0.2268 0.057 Uiso 1 1 calc R . . . .
H22B H 0.7631 0.2091 0.3011 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6688(6) 0.1554(2) 0.3004(4) 0.0391(16) Uani 1 1 d . . . . .
H23A H 0.7302 0.1392 0.2843 0.047 Uiso 1 1 calc R . . . .
H23B H 0.5980 0.1455 0.2698 0.047 Uiso 1 1 calc R . . . .
C24 C 0.6682(5) 0.15290(19) 0.3947(4) 0.0283(13) Uani 1 1 d . . . . .
C25 C 0.8176(5) 0.1829(2) 0.4843(4) 0.0301(14) Uani 1 1 d . . . . .
C26 C 0.8524(5) 0.11209(19) 0.4377(4) 0.0320(14) Uani 1 1 d . . . . .
H26A H 0.8397 0.1017 0.3810 0.038 Uiso 1 1 calc R . . . .
H26B H 0.9305 0.1209 0.4497 0.038 Uiso 1 1 calc R . . . .
C27 C 0.5737(5) 0.08230(18) 0.4079(4) 0.0321(14) Uani 1 1 d . . . . .
H27A H 0.4949 0.0745 0.4030 0.039 Uiso 1 1 calc R . . . .
H27B H 0.5992 0.0758 0.3555 0.039 Uiso 1 1 calc R . . . .
C28 C 0.5879(5) 0.04127(18) 0.5364(4) 0.0292(14) Uani 1 1 d . . . . .
C29 C 0.7540(5) 0.04558(18) 0.4759(4) 0.0297(14) Uani 1 1 d . . . . .
C30 C 0.7741(7) 0.0169(2) 0.4051(4) 0.0479(19) Uani 1 1 d . . . . .
H30A H 0.7029 0.0074 0.3746 0.057 Uiso 1 1 calc R . . . .
H30B H 0.8159 0.0310 0.3668 0.057 Uiso 1 1 calc R . . . .
C31 C 0.8391(9) -0.0178(3) 0.4446(5) 0.067(3) Uani 1 1 d . . . . .
H31A H 0.9192 -0.0120 0.4489 0.080 Uiso 1 1 calc R . . . .
H31B H 0.8227 -0.0425 0.4111 0.080 Uiso 1 1 calc R . . . .
C32 C 0.8090(6) -0.0245(2) 0.5285(4) 0.0404(17) Uani 1 1 d . . . . .
H32A H 0.8728 -0.0354 0.5661 0.049 Uiso 1 1 calc R . . . .
H32B H 0.7462 -0.0436 0.5263 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7759(5) 0.01854(18) 0.5568(4) 0.0274(13) Uani 1 1 d . . . . .
C34 C 0.8991(5) 0.07519(18) 0.5696(4) 0.0279(13) Uani 1 1 d . . . . .
C35 C 0.9193(5) 0.02892(19) 0.6906(4) 0.0298(14) Uani 1 1 d . . . . .
H35A H 0.9960 0.0394 0.6995 0.036 Uiso 1 1 calc R . . . .
H35B H 0.9236 -0.0010 0.6934 0.036 Uiso 1 1 calc R . . . .
C36 C 0.6417(5) -0.00223(19) 0.6588(4) 0.0309(14) Uani 1 1 d . . . . .
H36A H 0.6837 -0.0279 0.6635 0.037 Uiso 1 1 calc R . . . .
H36B H 0.5619 -0.0090 0.6491 0.037 Uiso 1 1 calc R . . . .
C37 C 0.5856(5) 0.04153(18) 0.7691(4) 0.0298(14) Uani 1 1 d . . . . .
C38 C 0.7747(5) 0.02107(17) 0.7909(4) 0.0272(13) Uani 1 1 d . . . . .
C39 C 0.8131(6) -0.02113(19) 0.8286(4) 0.0395(16) Uani 1 1 d . . . . .
H39A H 0.7501 -0.0402 0.8255 0.047 Uiso 0.652(14) 1 calc R . P B 1
H39B H 0.8710 -0.0332 0.8003 0.047 Uiso 0.652(14) 1 calc R . P B 1
H39C H 0.7781 -0.0435 0.7944 0.047 Uiso 0.348(14) 1 calc R . P B 2
H39D H 0.8945 -0.0240 0.8345 0.047 Uiso 0.348(14) 1 calc R . P B 2
C41 C 0.7735(6) 0.0208(2) 0.9429(4) 0.0411(16) Uani 1 1 d . . . . .
H41A H 0.8050 0.0369 0.9913 0.049 Uiso 0.652(14) 1 calc R . P B 1
H41B H 0.7053 0.0072 0.9540 0.049 Uiso 0.652(14) 1 calc R . P B 1
H41C H 0.8454 0.0277 0.9759 0.049 Uiso 0.348(14) 1 calc R . P B 2
H41D H 0.7143 0.0237 0.9771 0.049 Uiso 0.348(14) 1 calc R . P B 2
C42 C 0.7501(5) 0.04814(18) 0.8646(4) 0.0272(13) Uani 1 1 d . . . . .
C43 C 0.8988(5) 0.07725(18) 0.8050(4) 0.0272(13) Uani 1 1 d . . . . .
C44 C 0.8460(5) 0.11420(18) 0.9267(4) 0.0281(14) Uani 1 1 d . . . . .
H44A H 0.9242 0.1230 0.9337 0.034 Uiso 1 1 calc R . . . .
H44B H 0.8317 0.1030 0.9795 0.034 Uiso 1 1 calc R . . . .
C45 C 0.5683(5) 0.08420(18) 0.8919(4) 0.0306(14) Uani 1 1 d . . . . .
H45A H 0.5944 0.0778 0.9500 0.037 Uiso 1 1 calc R . . . .
H45B H 0.4897 0.0761 0.8796 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5603(12) 0.1864(4) 1.0290(8) 0.037(4) Uani 0.483(17) 1 d . . P A 1
H4A H 0.5614 0.1954 1.0861 0.044 Uiso 0.483(17) 1 calc R . P A 1
H4B H 0.4863 0.1754 1.0074 0.044 Uiso 0.483(17) 1 calc R . P A 1
C40 C 0.8598(9) -0.0105(3) 0.9190(6) 0.033(3) Uani 0.652(14) 1 d . U P B 1
H40A H 0.9345 0.0017 0.9233 0.039 Uiso 0.652(14) 1 calc R . P B 1
H40B H 0.8636 -0.0348 0.9542 0.039 Uiso 0.652(14) 1 calc R . P B 1
C46 C 0.6816(16) 0.2041(5) 1.0396(9) 0.062(6) Uani 0.517(17) 1 d . . P A 2
H46A H 0.6663 0.2124 1.0942 0.075 Uiso 0.517(17) 1 calc R . P A 2
H46B H 0.7591 0.2108 1.0343 0.075 Uiso 0.517(17) 1 calc R . P A 2
C47 C 0.775(3) -0.0205(10) 0.9089(19) 0.084(10) Uani 0.348(14) 1 d . U P B 2
H47A H 0.8248 -0.0377 0.9473 0.101 Uiso 0.348(14) 1 calc R . P B 2
H47B H 0.6999 -0.0322 0.9035 0.101 Uiso 0.348(14) 1 calc R . P B 2
Cl3 Cl 0.8555(2) 0.05955(7) 0.18274(14) 0.0647(6) Uani 1 1 d D U . . .
O19 O 0.8724(9) 0.0166(3) 0.1759(8) 0.074(3) Uani 0.652(14) 1 d D U P B 1
O21 O 0.7345(11) 0.0584(4) 0.2011(12) 0.148(6) Uani 0.652(14) 1 d D U P B 1
O23 O 0.8880(14) 0.0787(5) 0.1146(8) 0.120(5) Uani 0.652(14) 1 d D U P B 1
O25 O 0.9238(13) 0.0695(5) 0.2585(8) 0.120(5) Uani 0.652(14) 1 d D U P B 1
O20 O 0.8928(12) 0.0214(4) 0.2141(12) 0.073(6) Uani 0.348(14) 1 d D U P B 2
O22 O 0.7430(12) 0.0665(6) 0.1410(13) 0.080(6) Uani 0.348(14) 1 d D U P B 2
O24 O 0.9376(14) 0.0685(4) 0.1231(8) 0.048(4) Uani 0.348(14) 1 d D U P B 2
O26 O 0.8967(12) 0.0892(5) 0.2466(9) 0.064(5) Uani 0.348(14) 1 d D U P B 2
O5W O 0.0629(4) 0.22864(17) 0.6468(3) 0.0491(13) Uani 1 1 d . . . . .
H5WA H 0.0422 0.2118 0.6075 0.074 Uiso 1 1 d G . . . .
H5WB H 0.0016 0.2369 0.6616 0.074 Uiso 1 1 d G . . . .
Cl1 Cl 0.3322(6) 0.1277(2) 0.2296(5) 0.0876(17) Uani 0.431(7) 1 d D U P C 1
O15 O 0.2764(12) 0.1103(4) 0.2800(8) 0.0939(16) Uani 0.431(7) 1 d D U P C 1
O16 O 0.3692(12) 0.1671(4) 0.2437(9) 0.0938(16) Uani 0.431(7) 1 d D U P C 1
O17 O 0.2661(12) 0.1283(5) 0.1453(8) 0.0937(16) Uani 0.431(7) 1 d D U P C 1
O18 O 0.4279(11) 0.1031(4) 0.2144(9) 0.0937(16) Uani 0.431(7) 1 d D U P C 1
Cl2 Cl 0.3491(4) 0.13171(15) 0.1991(3) 0.0726(13) Uani 0.569(7) 1 d D U P C 2
O11 O 0.4075(8) 0.1489(3) 0.1449(6) 0.0806(13) Uani 0.569(7) 1 d D U P C 2
O12 O 0.2277(8) 0.1228(3) 0.1732(6) 0.0803(13) Uani 0.569(7) 1 d D U P C 2
O13 O 0.3994(8) 0.0960(3) 0.2500(7) 0.0803(13) Uani 0.569(7) 1 d D U P C 2
O14 O 0.3524(9) 0.1592(4) 0.2805(6) 0.0804(13) Uani 0.569(7) 1 d D U P C 2


_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 2.086(4) . ?
Ni1 O1W 2.027(4) . ?
Ni1 O2 2.091(4) . ?
Ni1 O2W 2.041(4) . ?
Ni1 O3W 2.066(5) . ?
Ni1 O4W 2.016(4) . ?
O1 C1 1.237(7) . ?
O1W H1WA 0.8992 . ?
O1W H1WB 0.8990 . ?
O2 C10 1.227(7) . ?
O2W H2WA 0.9246 . ?
O2W H2WB 0.9208 . ?
O3 C19 1.225(7) . ?
O3W H3WA 0.9416 . ?
O3W H3WB 0.9446 . ?
O4 C28 1.217(7) . ?
O4W H4WA 0.9395 . ?
O4W H4WB 0.9378 . ?
O5 C37 1.230(7) . ?
O6 C7 1.228(7) . ?
O7 C16 1.220(7) . ?
O8 C25 1.208(7) . ?
O9 C34 1.222(7) . ?
O10 C43 1.214(7) . ?
N1 C1 1.356(8) . ?
N1 C2 1.465(7) . ?
N1 C45 1.446(8) . ?
N2 C2 1.451(8) . ?
N2 C7 1.360(8) . ?
N2 C44 1.456(7) . ?
N3 C1 1.356(8) . ?
N3 C6 1.462(7) . ?
N3 C8 1.443(7) . ?
N4 C6 1.442(8) . ?
N4 C7 1.377(7) . ?
N4 C9 1.446(8) . ?
N5 C8 1.426(7) . ?
N5 C10 1.369(7) . ?
N5 C11 1.456(7) . ?
N6 C9 1.448(7) . ?
N6 C11 1.440(7) . ?
N6 C16 1.377(8) . ?
N7 C10 1.367(7) . ?
N7 C15 1.455(7) . ?
N7 C18 1.446(7) . ?
N8 C15 1.451(7) . ?
N8 C16 1.361(7) . ?
N8 C17 1.443(8) . ?
N9 C18 1.449(7) . ?
N9 C19 1.362(8) . ?
N9 C20 1.450(7) . ?
N10 C17 1.455(8) . ?
N10 C20 1.460(7) . ?
N10 C25 1.375(8) . ?
N11 C19 1.361(8) . ?
N11 C24 1.453(8) . ?
N11 C27 1.442(8) . ?
N12 C24 1.452(7) . ?
N12 C25 1.361(8) . ?
N12 C26 1.461(8) . ?
N13 C27 1.436(8) . ?
N13 C28 1.380(8) . ?
N13 C29 1.448(8) . ?
N14 C26 1.435(8) . ?
N14 C29 1.453(8) . ?
N14 C34 1.363(8) . ?
N15 C28 1.365(8) . ?
N15 C33 1.452(8) . ?
N15 C36 1.437(8) . ?
N16 C33 1.455(7) . ?
N16 C34 1.369(8) . ?
N16 C35 1.440(8) . ?
N17 C36 1.445(8) . ?
N17 C37 1.365(8) . ?
N17 C38 1.454(8) . ?
N18 C35 1.451(8) . ?
N18 C38 1.444(8) . ?
N18 C43 1.371(8) . ?
N19 C37 1.358(8) . ?
N19 C42 1.454(7) . ?
N19 C45 1.443(8) . ?
N20 C42 1.452(8) . ?
N20 C43 1.376(8) . ?
N20 C44 1.443(7) . ?
C2 C3 1.534(9) . ?
C2 C6 1.555(8) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.515(15) . ?
C3 C46 1.623(18) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6 1.537(8) . ?
C5 C4 1.635(16) . ?
C5 C46 1.521(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.535(8) . ?
C11 C15 1.560(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.513(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.517(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(8) . ?
C17 H17A 0.99(6) . ?
C17 H17B 0.89(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.519(8) . ?
C20 C24 1.568(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.523(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.515(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.535(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C30 1.526(9) . ?
C29 C33 1.568(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.458(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.478(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.538(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.539(8) . ?
C38 C42 1.547(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C39 H39D 0.9700 . ?
C39 C40 1.531(12) . ?
C39 C47 1.45(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
C41 C42 1.540(9) . ?
C41 C40 1.540(12) . ?
C41 C47 1.45(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
Cl3 O19 1.412(9) . ?
Cl3 O21 1.524(13) . ?
Cl3 O23 1.374(12) . ?
Cl3 O25 1.408(12) . ?
Cl3 O20 1.384(13) . ?
Cl3 O22 1.432(13) . ?
Cl3 O24 1.509(12) . ?
Cl3 O26 1.445(13) . ?
O5W H5WA 0.8476 . ?
O5W H5WB 0.8501 . ?
Cl1 O15 1.264(13) . ?
Cl1 O16 1.360(13) . ?
Cl1 O17 1.475(14) . ?
Cl1 O18 1.447(14) . ?
Cl2 O11 1.327(10) . ?
Cl2 O12 1.481(10) . ?
Cl2 O13 1.494(10) . ?
Cl2 O14 1.589(10) . ?

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 O2 95.59(16) . . ?
O1W Ni1 O1 87.31(18) . . ?
O1W Ni1 O2 89.35(18) . . ?
O1W Ni1 O2W 91.94(19) . . ?
O1W Ni1 O3W 89.8(2) . . ?
O2W Ni1 O1 178.04(18) . . ?
O2W Ni1 O2 86.21(17) . . ?
O2W Ni1 O3W 89.81(19) . . ?
O3W Ni1 O1 88.38(18) . . ?
O3W Ni1 O2 175.89(18) . . ?
O4W Ni1 O1 91.65(17) . . ?
O4W Ni1 O1W 178.95(19) . . ?
O4W Ni1 O2 90.79(17) . . ?
O4W Ni1 O2W 89.11(18) . . ?
O4W Ni1 O3W 90.17(19) . . ?
C1 O1 Ni1 146.3(4) . . ?
Ni1 O1W H1WA 112.5 . . ?
Ni1 O1W H1WB 112.1 . . ?
H1WA O1W H1WB 101.6 . . ?
C10 O2 Ni1 144.6(4) . . ?
Ni1 O2W H2WA 113.7 . . ?
Ni1 O2W H2WB 113.2 . . ?
H2WA O2W H2WB 100.3 . . ?
Ni1 O3W H3WA 113.6 . . ?
Ni1 O3W H3WB 114.9 . . ?
H3WA O3W H3WB 99.2 . . ?
Ni1 O4W H4WA 128.2 . . ?
Ni1 O4W H4WB 128.8 . . ?
H4WA O4W H4WB 103.0 . . ?
C1 N1 C2 112.1(5) . . ?
C1 N1 C45 123.3(5) . . ?
C45 N1 C2 124.4(5) . . ?
C2 N2 C44 125.0(5) . . ?
C7 N2 C2 112.4(5) . . ?
C7 N2 C44 122.3(5) . . ?
C1 N3 C6 111.9(5) . . ?
C1 N3 C8 123.0(5) . . ?
C8 N3 C6 124.4(5) . . ?
C6 N4 C9 125.4(5) . . ?
C7 N4 C6 112.4(5) . . ?
C7 N4 C9 122.2(5) . . ?
C8 N5 C11 124.0(5) . . ?
C10 N5 C8 123.6(5) . . ?
C10 N5 C11 112.2(5) . . ?
C11 N6 C9 125.3(5) . . ?
C16 N6 C9 121.1(5) . . ?
C16 N6 C11 112.1(5) . . ?
C10 N7 C15 112.7(4) . . ?
C10 N7 C18 122.7(5) . . ?
C18 N7 C15 124.5(5) . . ?
C16 N8 C15 111.4(5) . . ?
C16 N8 C17 121.7(5) . . ?
C17 N8 C15 125.6(5) . . ?
C18 N9 C20 124.2(5) . . ?
C19 N9 C18 122.1(5) . . ?
C19 N9 C20 112.2(5) . . ?
C17 N10 C20 124.1(5) . . ?
C25 N10 C17 123.2(5) . . ?
C25 N10 C20 112.8(5) . . ?
C19 N11 C24 112.6(5) . . ?
C19 N11 C27 121.7(5) . . ?
C27 N11 C24 125.6(5) . . ?
C24 N12 C26 124.5(5) . . ?
C25 N12 C24 112.7(5) . . ?
C25 N12 C26 122.2(5) . . ?
C27 N13 C29 125.6(5) . . ?
C28 N13 C27 121.6(5) . . ?
C28 N13 C29 112.6(5) . . ?
C26 N14 C29 126.2(5) . . ?
C34 N14 C26 121.7(5) . . ?
C34 N14 C29 112.1(5) . . ?
C28 N15 C33 112.7(5) . . ?
C28 N15 C36 121.2(5) . . ?
C36 N15 C33 125.3(5) . . ?
C34 N16 C33 112.2(5) . . ?
C34 N16 C35 121.7(5) . . ?
C35 N16 C33 126.1(5) . . ?
C36 N17 C38 126.2(5) . . ?
C37 N17 C36 121.9(5) . . ?
C37 N17 C38 111.8(5) . . ?
C38 N18 C35 124.6(5) . . ?
C43 N18 C35 122.2(5) . . ?
C43 N18 C38 112.4(5) . . ?
C37 N19 C42 111.6(5) . . ?
C37 N19 C45 123.0(5) . . ?
C45 N19 C42 124.9(5) . . ?
C43 N20 C42 112.3(5) . . ?
C43 N20 C44 122.7(5) . . ?
C44 N20 C42 124.6(5) . . ?
O1 C1 N1 124.2(6) . . ?
O1 C1 N3 126.1(5) . . ?
N1 C1 N3 109.7(5) . . ?
N1 C2 C3 113.1(5) . . ?
N1 C2 C6 102.8(4) . . ?
N2 C2 N1 114.1(5) . . ?
N2 C2 C3 115.7(5) . . ?
N2 C2 C6 103.3(5) . . ?
C3 C2 C6 106.0(5) . . ?
C2 C3 H3AA 110.9 . . ?
C2 C3 H3AB 110.9 . . ?
C2 C3 H3BC 112.0 . . ?
C2 C3 H3BD 112.0 . . ?
C2 C3 C46 99.0(7) . . ?
H3AA C3 H3AB 108.9 . . ?
H3BC C3 H3BD 109.7 . . ?
C4 C3 C2 104.4(7) . . ?
C4 C3 H3AA 110.9 . . ?
C4 C3 H3AB 110.9 . . ?
C46 C3 H3BC 112.0 . . ?
C46 C3 H3BD 112.0 . . ?
H5AA C5 H5AB 109.3 . . ?
H5BC C5 H5BD 109.4 . . ?
C6 C5 H5AA 111.4 . . ?
C6 C5 H5AB 111.4 . . ?
C6 C5 H5BC 111.6 . . ?
C6 C5 H5BD 111.6 . . ?
C6 C5 C4 101.8(6) . . ?
C4 C5 H5AA 111.4 . . ?
C4 C5 H5AB 111.4 . . ?
C46 C5 H5BC 111.6 . . ?
C46 C5 H5BD 111.6 . . ?
C46 C5 C6 100.8(7) . . ?
N3 C6 C2 103.3(4) . . ?
N3 C6 C5 113.5(5) . . ?
N4 C6 N3 114.8(5) . . ?
N4 C6 C2 103.3(4) . . ?
N4 C6 C5 114.5(5) . . ?
C5 C6 C2 105.8(5) . . ?
O6 C7 N2 126.5(5) . . ?
O6 C7 N4 125.0(6) . . ?
N2 C7 N4 108.5(5) . . ?
N3 C8 H8A 108.6 . . ?
N3 C8 H8B 108.6 . . ?
N5 C8 N3 114.8(5) . . ?
N5 C8 H8A 108.6 . . ?
N5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
N4 C9 N6 113.5(5) . . ?
N4 C9 H9A 108.9 . . ?
N4 C9 H9B 108.9 . . ?
N6 C9 H9A 108.9 . . ?
N6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O2 C10 N5 126.8(5) . . ?
O2 C10 N7 124.4(5) . . ?
N7 C10 N5 108.6(5) . . ?
N5 C11 C12 112.6(5) . . ?
N5 C11 C15 103.5(4) . . ?
N6 C11 N5 114.0(5) . . ?
N6 C11 C12 116.2(5) . . ?
N6 C11 C15 102.9(4) . . ?
C12 C11 C15 105.9(5) . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 C11 103.2(5) . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C12 C13 C14 104.5(6) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C13 C14 C15 103.4(5) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
N7 C15 C11 102.8(4) . . ?
N7 C15 C14 112.7(5) . . ?
N8 C15 N7 114.0(5) . . ?
N8 C15 C11 103.9(4) . . ?
N8 C15 C14 115.9(5) . . ?
C14 C15 C11 105.7(5) . . ?
O7 C16 N6 124.4(6) . . ?
O7 C16 N8 126.6(6) . . ?
N8 C16 N6 109.1(5) . . ?
N8 C17 N10 114.2(5) . . ?
N8 C17 H17A 108(3) . . ?
N8 C17 H17B 106(4) . . ?
N10 C17 H17A 108(3) . . ?
N10 C17 H17B 112(4) . . ?
H17A C17 H17B 110(5) . . ?
N7 C18 N9 114.8(4) . . ?
N7 C18 H18A 108.6 . . ?
N7 C18 H18B 108.6 . . ?
N9 C18 H18A 108.6 . . ?
N9 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O3 C19 N9 125.6(6) . . ?
O3 C19 N11 125.3(6) . . ?
N11 C19 N9 109.1(5) . . ?
N9 C20 N10 114.1(5) . . ?
N9 C20 C21 116.6(5) . . ?
N9 C20 C24 103.2(5) . . ?
N10 C20 C21 113.2(5) . . ?
N10 C20 C24 102.3(4) . . ?
C21 C20 C24 105.3(5) . . ?
C20 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
C20 C21 C22 103.6(5) . . ?
H21A C21 H21B 109.0 . . ?
C22 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 C21 102.9(6) . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
C22 C23 C24 103.7(5) . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
N11 C24 C20 102.6(5) . . ?
N11 C24 C23 116.0(5) . . ?
N12 C24 N11 114.1(5) . . ?
N12 C24 C20 103.4(4) . . ?
N12 C24 C23 113.5(5) . . ?
C23 C24 C20 105.3(5) . . ?
O8 C25 N10 125.9(6) . . ?
O8 C25 N12 125.8(6) . . ?
N12 C25 N10 108.3(5) . . ?
N12 C26 H26A 108.5 . . ?
N12 C26 H26B 108.5 . . ?
N14 C26 N12 114.9(5) . . ?
N14 C26 H26A 108.5 . . ?
N14 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
N11 C27 H27A 108.7 . . ?
N11 C27 H27B 108.7 . . ?
N13 C27 N11 114.4(5) . . ?
N13 C27 H27A 108.7 . . ?
N13 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
O4 C28 N13 125.5(6) . . ?
O4 C28 N15 126.2(6) . . ?
N15 C28 N13 108.2(5) . . ?
N13 C29 N14 114.8(5) . . ?
N13 C29 C30 113.7(5) . . ?
N13 C29 C33 103.0(5) . . ?
N14 C29 C30 114.7(6) . . ?
N14 C29 C33 103.4(5) . . ?
C30 C29 C33 105.4(5) . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C31 C30 C29 105.8(6) . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C30 C31 C32 109.3(6) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C31 C32 C33 104.6(6) . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
N15 C33 N16 113.5(5) . . ?
N15 C33 C29 103.1(5) . . ?
N15 C33 C32 115.3(5) . . ?
N16 C33 C29 102.9(5) . . ?
N16 C33 C32 114.3(5) . . ?
C32 C33 C29 105.9(5) . . ?
O9 C34 N14 125.8(6) . . ?
O9 C34 N16 124.6(6) . . ?
N14 C34 N16 109.4(5) . . ?
N16 C35 N18 114.9(5) . . ?
N16 C35 H35A 108.5 . . ?
N16 C35 H35B 108.5 . . ?
N18 C35 H35A 108.5 . . ?
N18 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
N15 C36 N17 113.1(5) . . ?
N15 C36 H36A 109.0 . . ?
N15 C36 H36B 109.0 . . ?
N17 C36 H36A 109.0 . . ?
N17 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O5 C37 N17 125.6(6) . . ?
O5 C37 N19 125.0(6) . . ?
N19 C37 N17 109.4(5) . . ?
N17 C38 C39 114.2(5) . . ?
N17 C38 C42 103.2(5) . . ?
N18 C38 N17 114.2(5) . . ?
N18 C38 C39 114.0(5) . . ?
N18 C38 C42 103.7(4) . . ?
C39 C38 C42 106.0(5) . . ?
C38 C39 H39A 111.2 . . ?
C38 C39 H39B 111.2 . . ?
C38 C39 H39C 111.1 . . ?
C38 C39 H39D 111.1 . . ?
H39A C39 H39B 109.1 . . ?
H39C C39 H39D 109.1 . . ?
C40 C39 C38 103.1(6) . . ?
C40 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
C47 C39 C38 103.4(13) . . ?
C47 C39 H39C 111.1 . . ?
C47 C39 H39D 111.1 . . ?
H41A C41 H41B 109.2 . . ?
H41C C41 H41D 109.1 . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C42 C41 H41C 111.1 . . ?
C42 C41 H41D 111.1 . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C40 C41 C42 102.5(6) . . ?
C47 C41 H41C 111.1 . . ?
C47 C41 H41D 111.1 . . ?
C47 C41 C42 103.1(13) . . ?
N19 C42 C38 103.7(5) . . ?
N19 C42 C41 114.8(5) . . ?
N20 C42 N19 114.2(5) . . ?
N20 C42 C38 103.2(5) . . ?
N20 C42 C41 113.1(5) . . ?
C41 C42 C38 106.3(5) . . ?
O10 C43 N18 126.1(6) . . ?
O10 C43 N20 125.9(6) . . ?
N18 C43 N20 108.0(5) . . ?
N2 C44 H44A 108.7 . . ?
N2 C44 H44B 108.7 . . ?
N20 C44 N2 114.2(5) . . ?
N20 C44 H44A 108.7 . . ?
N20 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
N1 C45 H45A 108.7 . . ?
N1 C45 H45B 108.7 . . ?
N19 C45 N1 114.0(5) . . ?
N19 C45 H45A 108.7 . . ?
N19 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C3 C4 C5 99.0(8) . . ?
C3 C4 H4A 112.0 . . ?
C3 C4 H4B 112.0 . . ?
C5 C4 H4A 112.0 . . ?
C5 C4 H4B 112.0 . . ?
H4A C4 H4B 109.7 . . ?
C39 C40 C41 103.1(7) . . ?
C39 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
C41 C40 H40A 111.1 . . ?
C41 C40 H40B 111.1 . . ?
H40A C40 H40B 109.1 . . ?
C3 C46 H46A 111.9 . . ?
C3 C46 H46B 111.9 . . ?
C5 C46 C3 99.2(10) . . ?
C5 C46 H46A 111.9 . . ?
C5 C46 H46B 111.9 . . ?
H46A C46 H46B 109.6 . . ?
C39 C47 C41 112(2) . . ?
C39 C47 H47A 109.1 . . ?
C39 C47 H47B 109.1 . . ?
C41 C47 H47A 109.1 . . ?
C41 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
O19 Cl3 O21 98.3(7) . . ?
O23 Cl3 O19 108.6(8) . . ?
O23 Cl3 O21 124.1(9) . . ?
O23 Cl3 O25 113.8(9) . . ?
O25 Cl3 O19 102.8(8) . . ?
O25 Cl3 O21 106.2(9) . . ?
O20 Cl3 O22 122.9(11) . . ?
O20 Cl3 O24 101.6(6) . . ?
O20 Cl3 O26 105.8(7) . . ?
O22 Cl3 O24 108.9(10) . . ?
O22 Cl3 O26 115.5(10) . . ?
O26 Cl3 O24 98.6(6) . . ?
H5WA O5W H5WB 104.5 . . ?
O15 Cl1 O16 120.0(8) . . ?
O15 Cl1 O17 110.2(7) . . ?
O15 Cl1 O18 112.1(8) . . ?
O16 Cl1 O17 104.9(7) . . ?
O16 Cl1 O18 107.4(7) . . ?
O18 Cl1 O17 100.2(7) . . ?
O11 Cl2 O12 119.1(6) . . ?
O11 Cl2 O13 118.9(6) . . ?
O11 Cl2 O14 111.6(6) . . ?
O12 Cl2 O13 107.6(5) . . ?
O12 Cl2 O14 104.2(5) . . ?
O13 Cl2 O14 91.0(7) . . ?

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 O1 C1 N1 -165.1(5) . . . . ?
Ni1 O1 C1 N3 16.1(11) . . . . ?
Ni1 O2 C10 N5 -21.7(10) . . . . ?
Ni1 O2 C10 N7 163.5(4) . . . . ?
N1 C2 C3 C4 -81.6(8) . . . . ?
N1 C2 C3 C46 -141.7(8) . . . . ?
N1 C2 C6 N3 -1.0(6) . . . . ?
N1 C2 C6 N4 -120.9(5) . . . . ?
N1 C2 C6 C5 118.5(5) . . . . ?
N2 C2 C3 C4 144.1(7) . . . . ?
N2 C2 C3 C46 83.9(8) . . . . ?
N2 C2 C6 N3 118.0(5) . . . . ?
N2 C2 C6 N4 -1.9(5) . . . . ?
N2 C2 C6 C5 -122.5(5) . . . . ?
N5 C11 C12 C13 -87.7(6) . . . . ?
N5 C11 C15 N7 -0.3(5) . . . . ?
N5 C11 C15 N8 -119.4(4) . . . . ?
N5 C11 C15 C14 118.1(5) . . . . ?
N6 C11 C12 C13 138.3(6) . . . . ?
N6 C11 C15 N7 118.6(5) . . . . ?
N6 C11 C15 N8 -0.5(5) . . . . ?
N6 C11 C15 C14 -123.0(5) . . . . ?
N9 C20 C21 C22 -140.8(5) . . . . ?
N9 C20 C24 N11 2.8(5) . . . . ?
N9 C20 C24 N12 -116.1(5) . . . . ?
N9 C20 C24 C23 124.6(5) . . . . ?
N10 C20 C21 C22 83.9(6) . . . . ?
N10 C20 C24 N11 121.6(5) . . . . ?
N10 C20 C24 N12 2.7(6) . . . . ?
N10 C20 C24 C23 -116.6(5) . . . . ?
N13 C29 C30 C31 -130.2(7) . . . . ?
N13 C29 C33 N15 -1.5(5) . . . . ?
N13 C29 C33 N16 -119.7(5) . . . . ?
N13 C29 C33 C32 120.0(5) . . . . ?
N14 C29 C30 C31 94.9(8) . . . . ?
N14 C29 C33 N15 118.3(5) . . . . ?
N14 C29 C33 N16 0.1(6) . . . . ?
N14 C29 C33 C32 -120.2(5) . . . . ?
N17 C38 C39 C40 -138.0(7) . . . . ?
N17 C38 C39 C47 -95.5(17) . . . . ?
N17 C38 C42 N19 -1.7(5) . . . . ?
N17 C38 C42 N20 -121.1(5) . . . . ?
N17 C38 C42 C41 119.7(5) . . . . ?
N18 C38 C39 C40 88.3(7) . . . . ?
N18 C38 C39 C47 130.8(17) . . . . ?
N18 C38 C42 N19 117.6(5) . . . . ?
N18 C38 C42 N20 -1.8(6) . . . . ?
N18 C38 C42 C41 -121.0(5) . . . . ?
C1 N1 C2 N2 -112.8(5) . . . . ?
C1 N1 C2 C3 112.1(6) . . . . ?
C1 N1 C2 C6 -1.7(6) . . . . ?
C1 N1 C45 N19 95.8(7) . . . . ?
C1 N3 C6 N4 115.1(5) . . . . ?
C1 N3 C6 C2 3.4(6) . . . . ?
C1 N3 C6 C5 -110.7(6) . . . . ?
C1 N3 C8 N5 -95.8(7) . . . . ?
C2 N1 C1 O1 -175.1(5) . . . . ?
C2 N1 C1 N3 3.9(7) . . . . ?
C2 N1 C45 N19 -90.2(7) . . . . ?
C2 N2 C7 O6 172.7(6) . . . . ?
C2 N2 C7 N4 -4.7(6) . . . . ?
C2 N2 C44 N20 88.2(7) . . . . ?
C2 C3 C4 C5 -45.6(9) . . . . ?
C2 C3 C46 C5 50.3(10) . . . . ?
C3 C2 C6 N3 -119.9(5) . . . . ?
C3 C2 C6 N4 120.2(5) . . . . ?
C3 C2 C6 C5 -0.4(6) . . . . ?
C6 N3 C1 O1 174.4(5) . . . . ?
C6 N3 C1 N1 -4.6(7) . . . . ?
C6 N3 C8 N5 95.1(6) . . . . ?
C6 N4 C7 O6 -174.1(5) . . . . ?
C6 N4 C7 N2 3.4(6) . . . . ?
C6 N4 C9 N6 -82.3(7) . . . . ?
C6 C2 C3 C4 30.3(8) . . . . ?
C6 C2 C3 C46 -29.8(9) . . . . ?
C6 C5 C4 C3 44.7(8) . . . . ?
C6 C5 C46 C3 -51.0(10) . . . . ?
C7 N2 C2 N1 114.9(5) . . . . ?
C7 N2 C2 C3 -111.2(6) . . . . ?
C7 N2 C2 C6 4.1(6) . . . . ?
C7 N2 C44 N20 -98.2(6) . . . . ?
C7 N4 C6 N3 -112.5(5) . . . . ?
C7 N4 C6 C2 -0.8(6) . . . . ?
C7 N4 C6 C5 113.8(5) . . . . ?
C7 N4 C9 N6 95.2(6) . . . . ?
C8 N3 C1 O1 4.0(9) . . . . ?
C8 N3 C1 N1 -175.0(5) . . . . ?
C8 N3 C6 N4 -74.7(7) . . . . ?
C8 N3 C6 C2 173.6(5) . . . . ?
C8 N3 C6 C5 59.5(8) . . . . ?
C8 N5 C10 O2 5.9(9) . . . . ?
C8 N5 C10 N7 -178.6(5) . . . . ?
C8 N5 C11 N6 66.2(7) . . . . ?
C8 N5 C11 C12 -68.9(7) . . . . ?
C8 N5 C11 C15 177.1(5) . . . . ?
C9 N4 C6 N3 65.2(7) . . . . ?
C9 N4 C6 C2 176.9(5) . . . . ?
C9 N4 C6 C5 -68.5(7) . . . . ?
C9 N4 C7 O6 8.1(9) . . . . ?
C9 N4 C7 N2 -174.4(5) . . . . ?
C9 N6 C11 N5 -77.7(7) . . . . ?
C9 N6 C11 C12 55.7(8) . . . . ?
C9 N6 C11 C15 171.0(5) . . . . ?
C9 N6 C16 O7 5.6(9) . . . . ?
C9 N6 C16 N8 -174.4(5) . . . . ?
C10 N5 C8 N3 89.4(6) . . . . ?
C10 N5 C11 N6 -108.3(5) . . . . ?
C10 N5 C11 C12 116.6(5) . . . . ?
C10 N5 C11 C15 2.7(6) . . . . ?
C10 N7 C15 N8 109.7(5) . . . . ?
C10 N7 C15 C11 -2.1(6) . . . . ?
C10 N7 C15 C14 -115.5(5) . . . . ?
C10 N7 C18 N9 -92.5(6) . . . . ?
C11 N5 C8 N3 -84.5(7) . . . . ?
C11 N5 C10 O2 -179.6(5) . . . . ?
C11 N5 C10 N7 -4.1(6) . . . . ?
C11 N6 C9 N4 95.4(6) . . . . ?
C11 N6 C16 O7 172.4(6) . . . . ?
C11 N6 C16 N8 -7.7(7) . . . . ?
C11 C12 C13 C14 -40.3(7) . . . . ?
C12 C11 C15 N7 -119.0(5) . . . . ?
C12 C11 C15 N8 121.9(5) . . . . ?
C12 C11 C15 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 40.0(7) . . . . ?
C13 C14 C15 N7 87.9(6) . . . . ?
C13 C14 C15 N8 -138.2(5) . . . . ?
C13 C14 C15 C11 -23.7(6) . . . . ?
C15 N7 C10 O2 179.5(5) . . . . ?
C15 N7 C10 N5 3.9(6) . . . . ?
C15 N7 C18 N9 82.8(7) . . . . ?
C15 N8 C16 O7 -172.8(6) . . . . ?
C15 N8 C16 N6 7.2(7) . . . . ?
C15 N8 C17 N10 -94.7(7) . . . . ?
C15 C11 C12 C13 24.8(7) . . . . ?
C16 N6 C9 N4 -99.6(6) . . . . ?
C16 N6 C11 N5 116.2(5) . . . . ?
C16 N6 C11 C12 -110.4(6) . . . . ?
C16 N6 C11 C15 4.9(6) . . . . ?
C16 N8 C15 N7 -115.1(5) . . . . ?
C16 N8 C15 C11 -4.0(6) . . . . ?
C16 N8 C15 C14 111.5(6) . . . . ?
C16 N8 C17 N10 99.2(7) . . . . ?
C17 N8 C15 N7 77.5(7) . . . . ?
C17 N8 C15 C11 -171.3(5) . . . . ?
C17 N8 C15 C14 -55.8(7) . . . . ?
C17 N8 C16 O7 -4.9(9) . . . . ?
C17 N8 C16 N6 175.1(5) . . . . ?
C17 N10 C20 N9 -67.7(7) . . . . ?
C17 N10 C20 C21 68.8(7) . . . . ?
C17 N10 C20 C24 -178.4(5) . . . . ?
C17 N10 C25 O8 -7.8(10) . . . . ?
C17 N10 C25 N12 174.2(5) . . . . ?
C18 N7 C10 O2 -4.6(8) . . . . ?
C18 N7 C10 N5 179.8(5) . . . . ?
C18 N7 C15 N8 -66.1(7) . . . . ?
C18 N7 C15 C11 -177.9(5) . . . . ?
C18 N7 C15 C14 68.7(7) . . . . ?
C18 N9 C19 O3 -5.4(9) . . . . ?
C18 N9 C19 N11 172.6(5) . . . . ?
C18 N9 C20 N10 78.2(7) . . . . ?
C18 N9 C20 C21 -56.7(7) . . . . ?
C18 N9 C20 C24 -171.6(5) . . . . ?
C19 N9 C18 N7 100.4(6) . . . . ?
C19 N9 C20 N10 -115.8(5) . . . . ?
C19 N9 C20 C21 109.3(6) . . . . ?
C19 N9 C20 C24 -5.6(6) . . . . ?
C19 N11 C24 N12 111.8(6) . . . . ?
C19 N11 C24 C20 0.7(6) . . . . ?
C19 N11 C24 C23 -113.6(6) . . . . ?
C19 N11 C27 N13 -95.9(7) . . . . ?
C20 N9 C18 N7 -95.0(6) . . . . ?
C20 N9 C19 O3 -171.7(5) . . . . ?
C20 N9 C19 N11 6.3(6) . . . . ?
C20 N10 C17 N8 82.5(7) . . . . ?
C20 N10 C25 O8 172.1(6) . . . . ?
C20 N10 C25 N12 -5.9(7) . . . . ?
C20 C21 C22 C23 42.8(7) . . . . ?
C21 C20 C24 N11 -119.9(5) . . . . ?
C21 C20 C24 N12 121.2(5) . . . . ?
C21 C20 C24 C23 1.9(6) . . . . ?
C21 C22 C23 C24 -41.4(7) . . . . ?
C22 C23 C24 N11 136.9(6) . . . . ?
C22 C23 C24 N12 -88.2(6) . . . . ?
C22 C23 C24 C20 24.2(7) . . . . ?
C24 N11 C19 O3 173.8(5) . . . . ?
C24 N11 C19 N9 -4.2(6) . . . . ?
C24 N11 C27 N13 88.8(7) . . . . ?
C24 N12 C25 O8 -170.1(6) . . . . ?
C24 N12 C25 N10 7.9(7) . . . . ?
C24 N12 C26 N14 -88.1(7) . . . . ?
C24 C20 C21 C22 -27.1(6) . . . . ?
C25 N10 C17 N8 -97.7(7) . . . . ?
C25 N10 C20 N9 112.5(6) . . . . ?
C25 N10 C20 C21 -111.1(6) . . . . ?
C25 N10 C20 C24 1.8(6) . . . . ?
C25 N12 C24 N11 -117.2(6) . . . . ?
C25 N12 C24 C20 -6.5(6) . . . . ?
C25 N12 C24 C23 107.0(6) . . . . ?
C25 N12 C26 N14 101.7(7) . . . . ?
C26 N12 C24 N11 71.8(7) . . . . ?
C26 N12 C24 C20 -177.6(5) . . . . ?
C26 N12 C24 C23 -64.0(7) . . . . ?
C26 N12 C25 O8 1.2(10) . . . . ?
C26 N12 C25 N10 179.1(5) . . . . ?
C26 N14 C29 N13 -69.8(7) . . . . ?
C26 N14 C29 C30 64.5(8) . . . . ?
C26 N14 C29 C33 178.8(5) . . . . ?
C26 N14 C34 O9 -2.2(9) . . . . ?
C26 N14 C34 N16 -178.8(5) . . . . ?
C27 N11 C19 O3 -2.1(9) . . . . ?
C27 N11 C19 N9 179.9(5) . . . . ?
C27 N11 C24 N12 -72.5(7) . . . . ?
C27 N11 C24 C20 176.4(5) . . . . ?
C27 N11 C24 C23 62.1(8) . . . . ?
C27 N13 C28 O4 2.7(9) . . . . ?
C27 N13 C28 N15 -179.0(5) . . . . ?
C27 N13 C29 N14 70.6(7) . . . . ?
C27 N13 C29 C30 -64.2(8) . . . . ?
C27 N13 C29 C33 -177.7(5) . . . . ?
C28 N13 C27 N11 96.6(7) . . . . ?
C28 N13 C29 N14 -113.8(6) . . . . ?
C28 N13 C29 C30 111.3(6) . . . . ?
C28 N13 C29 C33 -2.2(6) . . . . ?
C28 N15 C33 N16 115.3(5) . . . . ?
C28 N15 C33 C29 4.8(6) . . . . ?
C28 N15 C33 C32 -110.1(6) . . . . ?
C28 N15 C36 N17 -99.2(6) . . . . ?
C29 N13 C27 N11 -88.3(7) . . . . ?
C29 N13 C28 O4 -173.1(6) . . . . ?
C29 N13 C28 N15 5.3(7) . . . . ?
C29 N14 C26 N12 87.2(7) . . . . ?
C29 N14 C34 O9 176.8(6) . . . . ?
C29 N14 C34 N16 0.2(7) . . . . ?
C29 C30 C31 C32 30.4(9) . . . . ?
C30 C29 C33 N15 -120.9(5) . . . . ?
C30 C29 C33 N16 120.9(5) . . . . ?
C30 C29 C33 C32 0.6(7) . . . . ?
C30 C31 C32 C33 -29.6(9) . . . . ?
C31 C32 C33 N15 130.1(6) . . . . ?
C31 C32 C33 N16 -95.7(7) . . . . ?
C31 C32 C33 C29 16.8(7) . . . . ?
C33 N15 C28 O4 172.0(6) . . . . ?
C33 N15 C28 N13 -6.3(6) . . . . ?
C33 N15 C36 N17 92.0(7) . . . . ?
C33 N16 C34 O9 -176.8(6) . . . . ?
C33 N16 C34 N14 -0.1(7) . . . . ?
C33 N16 C35 N18 -85.6(7) . . . . ?
C33 C29 C30 C31 -18.2(8) . . . . ?
C34 N14 C26 N12 -94.0(7) . . . . ?
C34 N14 C29 N13 111.2(6) . . . . ?
C34 N14 C29 C30 -114.4(6) . . . . ?
C34 N14 C29 C33 -0.1(6) . . . . ?
C34 N16 C33 N15 -110.7(6) . . . . ?
C34 N16 C33 C29 0.0(6) . . . . ?
C34 N16 C33 C32 114.3(6) . . . . ?
C34 N16 C35 N18 93.9(7) . . . . ?
C35 N16 C33 N15 68.8(7) . . . . ?
C35 N16 C33 C29 179.5(5) . . . . ?
C35 N16 C33 C32 -66.2(8) . . . . ?
C35 N16 C34 O9 3.7(9) . . . . ?
C35 N16 C34 N14 -179.7(5) . . . . ?
C35 N18 C38 N17 -73.1(7) . . . . ?
C35 N18 C38 C39 60.6(7) . . . . ?
C35 N18 C38 C42 175.4(5) . . . . ?
C35 N18 C43 O10 1.1(9) . . . . ?
C35 N18 C43 N20 -177.4(5) . . . . ?
C36 N15 C28 O4 1.9(9) . . . . ?
C36 N15 C28 N13 -176.5(5) . . . . ?
C36 N15 C33 N16 -75.0(7) . . . . ?
C36 N15 C33 C29 174.4(5) . . . . ?
C36 N15 C33 C32 59.5(7) . . . . ?
C36 N17 C37 O5 1.5(9) . . . . ?
C36 N17 C37 N19 -178.9(5) . . . . ?
C36 N17 C38 N18 70.3(7) . . . . ?
C36 N17 C38 C39 -63.3(8) . . . . ?
C36 N17 C38 C42 -177.9(5) . . . . ?
C37 N17 C36 N15 97.6(7) . . . . ?
C37 N17 C38 N18 -113.5(6) . . . . ?
C37 N17 C38 C39 113.0(6) . . . . ?
C37 N17 C38 C42 -1.6(6) . . . . ?
C37 N19 C42 N20 116.1(6) . . . . ?
C37 N19 C42 C38 4.6(6) . . . . ?
C37 N19 C42 C41 -110.9(6) . . . . ?
C37 N19 C45 N1 -99.6(7) . . . . ?
C38 N17 C36 N15 -86.5(7) . . . . ?
C38 N17 C37 O5 -174.9(6) . . . . ?
C38 N17 C37 N19 4.6(7) . . . . ?
C38 N18 C35 N16 90.1(7) . . . . ?
C38 N18 C43 O10 171.2(6) . . . . ?
C38 N18 C43 N20 -7.3(6) . . . . ?
C38 C39 C40 C41 41.7(8) . . . . ?
C38 C39 C47 C41 -30(3) . . . . ?
C39 C38 C42 N19 -122.0(5) . . . . ?
C39 C38 C42 N20 118.6(5) . . . . ?
C39 C38 C42 C41 -0.6(6) . . . . ?
C42 N19 C37 O5 173.7(6) . . . . ?
C42 N19 C37 N17 -5.9(7) . . . . ?
C42 N19 C45 N1 88.9(7) . . . . ?
C42 N20 C43 O10 -172.5(6) . . . . ?
C42 N20 C43 N18 6.0(6) . . . . ?
C42 N20 C44 N2 -90.0(7) . . . . ?
C42 C38 C39 C40 -25.2(7) . . . . ?
C42 C38 C39 C47 17.4(17) . . . . ?
C42 C41 C40 C39 -41.9(8) . . . . ?
C42 C41 C47 C39 30(3) . . . . ?
C43 N18 C35 N16 -101.0(6) . . . . ?
C43 N18 C38 N17 117.1(5) . . . . ?
C43 N18 C38 C39 -109.3(6) . . . . ?
C43 N18 C38 C42 5.6(6) . . . . ?
C43 N20 C42 N19 -114.2(6) . . . . ?
C43 N20 C42 C38 -2.4(6) . . . . ?
C43 N20 C42 C41 112.0(6) . . . . ?
C43 N20 C44 N2 97.9(7) . . . . ?
C44 N2 C2 N1 -71.0(7) . . . . ?
C44 N2 C2 C3 62.9(7) . . . . ?
C44 N2 C2 C6 178.2(5) . . . . ?
C44 N2 C7 O6 -1.6(9) . . . . ?
C44 N2 C7 N4 -179.0(5) . . . . ?
C44 N20 C42 N19 72.9(7) . . . . ?
C44 N20 C42 C38 -175.2(5) . . . . ?
C44 N20 C42 C41 -60.8(7) . . . . ?
C44 N20 C43 O10 0.5(9) . . . . ?
C44 N20 C43 N18 178.9(5) . . . . ?
C45 N1 C1 O1 -0.5(9) . . . . ?
C45 N1 C1 N3 178.5(5) . . . . ?
C45 N1 C2 N2 72.7(7) . . . . ?
C45 N1 C2 C3 -62.4(7) . . . . ?
C45 N1 C2 C6 -176.2(5) . . . . ?
C45 N19 C37 O5 1.3(9) . . . . ?
C45 N19 C37 N17 -178.3(5) . . . . ?
C45 N19 C42 N20 -71.6(7) . . . . ?
C45 N19 C42 C38 176.9(5) . . . . ?
C45 N19 C42 C41 61.4(8) . . . . ?
C4 C5 C6 N3 85.7(7) . . . . ?
C4 C5 C6 N4 -140.0(7) . . . . ?
C4 C5 C6 C2 -26.9(7) . . . . ?
C40 C41 C42 N19 140.0(6) . . . . ?
C40 C41 C42 N20 -86.6(7) . . . . ?
C40 C41 C42 C38 26.0(7) . . . . ?
C46 C5 C6 N3 145.5(9) . . . . ?
C46 C5 C6 N4 -80.1(9) . . . . ?
C46 C5 C6 C2 32.9(10) . . . . ?
C47 C41 C42 N19 97.7(17) . . . . ?
C47 C41 C42 N20 -128.8(16) . . . . ?
C47 C41 C42 C38 -16.3(17) . . . . ?

_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_a_a_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2126694'
loop_
_audit_author_name
_audit_author_address
'jun zheng'
;Guizhou University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H108 Co2 N40 O24, 3(Cl O4)'
_chemical_formula_sum            'C90 H108 Cl3 Co2 N40 O36'
_chemical_formula_weight         2550.37
_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'
Cl Cl 0.1484 0.1585 '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                   15.667(4)
_cell_length_b                   19.553(5)
_cell_length_c                   23.434(6)
_cell_angle_alpha                66.076(7)
_cell_angle_beta                 81.367(7)
_cell_angle_gamma                84.437(7)
_cell_volume                     6482(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.9063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2642
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            141338
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13943
_reflns_number_total             22835
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1592
_refine_ls_number_reflns         22835
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1367P)²+12.7665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2499
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O23-Cl1
 1.28 with sigma of 0.02
 Cl1-O22
 1.2 with sigma of 0.02
 Cl1-O23
 1.1 with sigma of 0.02
 Cl1-O21
 1.1 with sigma of 0.02
 O21-O23_$1
 2.8 with sigma of 0.02
 Cl2-O25 \\sim Cl2-O26 \\sim Cl2-O27 \\sim Cl2-O28
 with sigma of 0.01
 O25-O27 \\sim O27-O28
 with sigma of 0.04
 O25-O26 \\sim O25-O27 \\sim O25-O28 \\sim O26-O27 \\sim O26-O28 \\sim O27-O28
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O25 \\sim O26 \\sim O27 \\sim O28: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl1 \\sim O21 \\sim O22 \\sim O23 \\sim O24: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O26) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O27)
\\sim Ueq, Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 O24
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O22
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(H3BC)=Sof(H3BD)=Sof(H6BC)=Sof(H6BD)=Sof(H13C)=Sof(H13D)=Sof(H16C)=
 Sof(H16D)=Sof(H41C)=Sof(H41D)=Sof(H44C)=Sof(H44D)=Sof(H69C)=Sof(H69D)=
 Sof(H72C)=Sof(H72D)=Sof(H88C)=Sof(H88D)=Sof(H91C)=Sof(H91D)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C71)=
 Sof(H71A)=Sof(H71B)=Sof(C90)=Sof(H90A)=Sof(H90B)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(H6AA)=Sof(H6AB)=Sof(H13A)=Sof(H13B)=Sof(H16A)=
 Sof(H16B)=Sof(H41A)=Sof(H41B)=Sof(H44A)=Sof(H44B)=Sof(H69A)=Sof(H69B)=
 Sof(H72A)=Sof(H72B)=Sof(H88A)=Sof(H88B)=Sof(H91A)=Sof(H91B)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(1)
6.a Riding coordinates:
 O2W(H2WA,H2WB)
6.b Rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
6.c Secondary CH2 refined with riding coordinates:
 C3(H3BC,H3BD), C3(H3AA,H3AB), C6(H6BC,H6BD), C6(H6AA,H6AB), C9(H9A,H9B),
 C10(H10A,H10B), C13(H13C,H13D), C13(H13A,H13B), C16(H16C,H16D), C16(H16A,H16B),
  C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C41(H41C,H41D), C41(H41A,H41B),
  C44(H44C,H44D), C44(H44A,H44B), C47(H47A,H47B), C48(H48A,H48B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C56(H56A,H56B), C57(H57A,H57B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C65(H65A,H65B), C66(H66A,H66B),
  C69(H69C,H69D), C69(H69A,H69B), C72(H72C,H72D), C72(H72A,H72B), C75(H75A,
 H75B), C76(H76A,H76B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C84(H84A,H84B), C85(H85A,H85B), C88(H88C,H88D), C88(H88A,H88B), C91(H91C,H91D),
  C91(H91A,H91B), C94(H94A,H94B), C95(H95A,H95B), C5(H5A,H5B), C15(H15A,H15B),
 C43(H43A,H43B), C70(H70A,H70B), C89(H89A,H89B), C4(H4A,H4B), C14(H14A,H14B),
 C42(H42A,H42B), C71(H71A,H71B), C90(H90A,H90B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 1.0000 1.0000 0.0299(3) Uani 1 2 d S T P . .
Co2 Co 0.30453(5) 0.76036(4) 0.74000(3) 0.0290(2) Uani 1 1 d . . . . .
Co3 Co 0.5000 0.5000 0.5000 0.0338(3) Uani 1 2 d S T P . .
O1 O 0.4806(3) 0.4845(2) 0.59488(18) 0.0418(10) Uani 1 1 d . . . . .
O1W O 0.5657(3) 0.5915(2) 0.4828(2) 0.0597(12) Uani 1 1 d . . . . .
H1WA H 0.5367 0.6309 0.4623 0.090 Uiso 1 1 d GR . . . .
H1WB H 0.5692 0.5951 0.5175 0.090 Uiso 1 1 d GR . . . .
O2 O 0.3896(3) 0.5682(2) 0.47690(18) 0.0435(10) Uani 1 1 d . . . . .
O2W O 0.3025(3) 0.8157(3) 0.64461(18) 0.0577(12) Uani 1 1 d . . . . .
H2WA H 0.3475 0.8027 0.6245 0.087 Uiso 1 1 d R . . . .
H2WB H 0.2599 0.8011 0.6334 0.087 Uiso 1 1 d R . . . .
O3 O 0.5048(2) 0.7087(2) 0.38985(18) 0.0410(9) Uani 1 1 d . . . . .
O3W O 0.3202(3) 0.8573(2) 0.7512(2) 0.0541(12) Uani 1 1 d . . . . .
H3WA H 0.2734 0.8840 0.7458 0.081 Uiso 1 1 d GR . . . .
H3WB H 0.3270 0.8464 0.7893 0.081 Uiso 1 1 d GR . . . .
O4 O 0.6702(3) 0.7117(2) 0.45549(18) 0.0425(10) Uani 1 1 d . . . . .
O4W O -0.0337(2) 1.1120(2) 0.96980(18) 0.0400(9) Uani 1 1 d . . . . .
H4WA H -0.0232 1.1291 0.9967 0.060 Uiso 1 1 d GR . . . .
H4WB H -0.0889 1.1188 0.9695 0.060 Uiso 1 1 d GR . . . .
O5 O 0.6495(3) 0.5726(2) 0.58308(18) 0.0449(10) Uani 1 1 d . . . . .
O6 O 0.2756(2) 0.6637(2) 0.73053(17) 0.0364(9) Uani 1 1 d . . . . .
O7 O 0.1849(3) 0.7584(2) 0.60076(19) 0.0455(10) Uani 1 1 d . . . . .
O8 O 0.2888(2) 0.8990(2) 0.51281(17) 0.0393(9) Uani 1 1 d . . . . .
O9 O 0.4482(2) 0.8908(2) 0.58575(17) 0.0362(9) Uani 1 1 d . . . . .
O10 O 0.4389(2) 0.7474(2) 0.71980(17) 0.0363(9) Uani 1 1 d . . . . .
O11 O 0.3147(2) 0.7049(2) 0.83679(16) 0.0335(9) Uani 1 1 d . . . . .
O12 O 0.1729(2) 0.7869(2) 0.75162(16) 0.0340(9) Uani 1 1 d . . . . .
O13 O 0.2050(2) 0.9667(2) 0.69853(17) 0.0368(9) Uani 1 1 d . . . . .
O14 O 0.3658(2) 0.9975(2) 0.74374(17) 0.0360(9) Uani 1 1 d . . . . .
O15 O 0.4360(3) 0.8342(2) 0.83225(17) 0.0423(10) Uani 1 1 d . . . . .
O16 O -0.0281(2) 0.9971(2) 0.91711(16) 0.0339(9) Uani 1 1 d . . . . .
O17 O 0.1312(2) 1.0195(2) 0.96689(17) 0.0367(9) Uani 1 1 d . . . . .
O18 O 0.2022(3) 0.8530(2) 1.05704(18) 0.0440(10) Uani 1 1 d . . . . .
O19 O 0.0896(3) 0.7291(2) 1.06183(19) 0.0464(10) Uani 1 1 d . . . . .
O20 O -0.0478(3) 0.8161(2) 0.97530(17) 0.0419(10) Uani 1 1 d . . . . .
N1 N 0.4582(3) 0.4954(2) 0.6899(2) 0.0354(11) Uani 1 1 d . . . . .
N2 N 0.3434(3) 0.4943(2) 0.6447(2) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.3759(3) 0.5646(2) 0.7469(2) 0.0325(10) Uani 1 1 d . . . . .
N4 N 0.2633(3) 0.5708(2) 0.6967(2) 0.0330(11) Uani 1 1 d . . . . .
N5 N 0.2716(3) 0.5609(3) 0.5508(2) 0.0377(11) Uani 1 1 d . . . . .
N6 N 0.2847(3) 0.6611(3) 0.4610(2) 0.0345(11) Uani 1 1 d . . . . .
N7 N 0.1950(3) 0.6397(3) 0.6018(2) 0.0367(11) Uani 1 1 d . . . . .
N8 N 0.1976(3) 0.7379(3) 0.5095(2) 0.0363(11) Uani 1 1 d . . . . .
N9 N 0.3713(3) 0.7676(3) 0.3939(2) 0.0344(11) Uani 1 1 d . . . . .
N10 N 0.4874(3) 0.8290(2) 0.38498(19) 0.0309(10) Uani 1 1 d . . . . .
N11 N 0.2836(3) 0.8444(3) 0.4426(2) 0.0369(11) Uani 1 1 d . . . . .
N12 N 0.4014(3) 0.9026(2) 0.4363(2) 0.0334(10) Uani 1 1 d . . . . .
N13 N 0.6094(3) 0.8287(2) 0.43822(19) 0.0300(10) Uani 1 1 d . . . . .
N14 N 0.6752(3) 0.7686(2) 0.52378(19) 0.0303(10) Uani 1 1 d . . . . .
N15 N 0.5225(3) 0.9028(2) 0.48976(19) 0.0310(10) Uani 1 1 d . . . . .
N16 N 0.5849(3) 0.8394(2) 0.57619(19) 0.0318(10) Uani 1 1 d . . . . .
N17 N 0.6639(3) 0.6601(2) 0.6230(2) 0.0338(11) Uani 1 1 d . . . . .
N18 N 0.5858(3) 0.5613(2) 0.6812(2) 0.0352(11) Uani 1 1 d . . . . .
N19 N 0.5769(3) 0.7310(2) 0.67702(19) 0.0291(10) Uani 1 1 d . . . . .
N20 N 0.5039(3) 0.6304(2) 0.73891(19) 0.0330(11) Uani 1 1 d . . . . .
N21 N 0.3118(3) 0.6735(2) 0.94248(19) 0.0301(10) Uani 1 1 d . . . . .
N22 N 0.1959(3) 0.6534(2) 0.90762(19) 0.0290(10) Uani 1 1 d . . . . .
N23 N 0.2215(3) 0.6801(2) 1.03493(19) 0.0335(11) Uani 1 1 d . . . . .
N24 N 0.1064(3) 0.6618(2) 0.9992(2) 0.0320(10) Uani 1 1 d . . . . .
N25 N 0.0843(3) 0.7171(2) 0.84127(19) 0.0265(9) Uani 1 1 d . . . . .
N26 N 0.0393(3) 0.8319(2) 0.78000(19) 0.0287(10) Uani 1 1 d . . . . .
N27 N -0.0023(3) 0.7307(2) 0.93137(19) 0.0292(10) Uani 1 1 d . . . . .
N28 N -0.0492(3) 0.8441(2) 0.86992(19) 0.0301(10) Uani 1 1 d . . . . .
N29 N 0.0614(3) 0.9654(2) 0.73921(19) 0.0287(10) Uani 1 1 d . . . . .
N30 N 0.1427(3) 1.0562(2) 0.73423(19) 0.0290(10) Uani 1 1 d . . . . .
N31 N -0.0313(3) 0.9789(2) 0.82710(19) 0.0283(10) Uani 1 1 d . . . . .
N32 N 0.0477(3) 1.0695(2) 0.82166(19) 0.0286(10) Uani 1 1 d . . . . .
N33 N 0.2691(3) 1.0785(2) 0.77198(19) 0.0311(10) Uani 1 1 d . . . . .
N34 N 0.3689(3) 1.0159(2) 0.8346(2) 0.0313(10) Uani 1 1 d . . . . .
N35 N 0.1744(3) 1.0881(2) 0.8614(2) 0.0297(10) Uani 1 1 d . . . . .
N36 N 0.2723(3) 1.0230(2) 0.9242(2) 0.0317(10) Uani 1 1 d . . . . .
N37 N 0.4202(3) 0.8924(3) 0.9015(2) 0.0357(11) Uani 1 1 d . . . . .
N38 N 0.4004(3) 0.7700(3) 0.9399(2) 0.0347(11) Uani 1 1 d . . . . .
N39 N 0.3267(3) 0.9003(3) 0.9915(2) 0.0331(10) Uani 1 1 d . . . . .
N40 N 0.3089(3) 0.7769(3) 1.0305(2) 0.0357(11) Uani 1 1 d . . . . .
C1 C 0.4304(4) 0.4915(3) 0.6388(2) 0.0341(13) Uani 1 1 d . . . . .
C2 C 0.3866(4) 0.4955(3) 0.7365(2) 0.0322(13) Uani 1 1 d . . . . .
C3 C 0.3805(5) 0.4238(3) 0.7969(3) 0.0492(16) Uani 1 1 d . . . . .
H3BC H 0.4127 0.3824 0.7900 0.059 Uiso 0.493(10) 1 calc R . . A 2
H3BD H 0.4024 0.4310 0.8306 0.059 Uiso 0.493(10) 1 calc R . . A 2
H3AA H 0.4364 0.3979 0.8039 0.059 Uiso 0.507(10) 1 calc R . . A 1
H3AB H 0.3570 0.4345 0.8333 0.059 Uiso 0.507(10) 1 calc R . . A 1
C6 C 0.2535(5) 0.4301(3) 0.7480(3) 0.0523(18) Uani 1 1 d . . . . .
H6BC H 0.2648 0.3891 0.7344 0.063 Uiso 0.493(10) 1 calc R . . A 2
H6BD H 0.1920 0.4429 0.7500 0.063 Uiso 0.493(10) 1 calc R . . A 2
H6AA H 0.2086 0.4432 0.7756 0.063 Uiso 0.507(10) 1 calc R . . A 1
H6AB H 0.2275 0.4083 0.7246 0.063 Uiso 0.507(10) 1 calc R . . A 1
C7 C 0.3062(4) 0.4985(3) 0.7038(2) 0.0344(13) Uani 1 1 d . . . . .
C8 C 0.3031(3) 0.6048(3) 0.7250(2) 0.0294(12) Uani 1 1 d . . . . .
C9 C 0.1830(4) 0.5996(3) 0.6699(3) 0.0390(14) Uani 1 1 d . . . . .
H9A H 0.1539 0.6330 0.6886 0.047 Uiso 1 1 calc R . . . .
H9B H 0.1458 0.5582 0.6807 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2944(4) 0.4893(3) 0.5985(3) 0.0402(14) Uani 1 1 d . . . . .
H10A H 0.3281 0.4594 0.5781 0.048 Uiso 1 1 calc R . . . .
H10B H 0.2418 0.4634 0.6203 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3220(4) 0.5937(3) 0.4955(3) 0.0361(13) Uani 1 1 d . . . . .
C12 C 0.1942(3) 0.6063(3) 0.5566(3) 0.0361(13) Uani 1 1 d . . . . .
C13 C 0.1098(4) 0.5684(4) 0.5620(3) 0.0519(17) Uani 1 1 d . . . . .
H13C H 0.0616 0.5883 0.5826 0.062 Uiso 0.493(10) 1 calc R . . A 2
H13D H 0.1152 0.5146 0.5851 0.062 Uiso 0.493(10) 1 calc R . . A 2
H13A H 0.1216 0.5256 0.5506 0.062 Uiso 0.507(10) 1 calc R . . A 1
H13B H 0.0805 0.5516 0.6046 0.062 Uiso 0.507(10) 1 calc R . . A 1
C16 C 0.1250(4) 0.6713(4) 0.4602(3) 0.0523(17) Uani 1 1 d . . . . .
H16C H 0.1415 0.6854 0.4155 0.063 Uiso 0.493(10) 1 calc R . . A 2
H16D H 0.0779 0.7046 0.4663 0.063 Uiso 0.493(10) 1 calc R . . A 2
H16A H 0.1411 0.6448 0.4328 0.063 Uiso 0.507(10) 1 calc R . . A 1
H16B H 0.1028 0.7211 0.4358 0.063 Uiso 0.507(10) 1 calc R . . A 1
C17 C 0.2011(4) 0.6747(3) 0.4917(3) 0.0365(13) Uani 1 1 d . . . . .
C18 C 0.1927(3) 0.7163(3) 0.5731(3) 0.0358(13) Uani 1 1 d . . . . .
C19 C 0.1983(3) 0.8151(3) 0.4665(3) 0.0372(13) Uani 1 1 d . . . . .
H19A H 0.1659 0.8449 0.4876 0.045 Uiso 1 1 calc R . . . .
H19B H 0.1686 0.8208 0.4313 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3219(4) 0.7059(3) 0.3981(3) 0.0380(14) Uani 1 1 d . . . . .
H20A H 0.2758 0.7261 0.3716 0.046 Uiso 1 1 calc R . . . .
H20B H 0.3595 0.6739 0.3817 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4588(4) 0.7625(3) 0.3902(2) 0.0336(13) Uani 1 1 d . . . . .
C22 C 0.3361(3) 0.8418(3) 0.3868(2) 0.0340(13) Uani 1 1 d . . . . .
C23 C 0.2975(4) 0.8844(4) 0.3247(3) 0.0492(16) Uani 1 1 d . . . . .
H23A H 0.2741 0.8501 0.3111 0.059 Uiso 1 1 calc R . . . .
H23B H 0.2521 0.9200 0.3290 0.059 Uiso 1 1 calc R . . . .
C24 C 0.3744(5) 0.9245(4) 0.2784(3) 0.0602(19) Uani 1 1 d . . . . .
H24A H 0.3553 0.9667 0.2426 0.072 Uiso 1 1 calc R . . . .
H24B H 0.4110 0.8906 0.2636 0.072 Uiso 1 1 calc R . . . .
C25 C 0.4223(4) 0.9510(3) 0.3186(3) 0.0468(15) Uani 1 1 d . . . . .
H25A H 0.4817 0.9619 0.3002 0.056 Uiso 1 1 calc R . . . .
H25B H 0.3936 0.9952 0.3228 0.056 Uiso 1 1 calc R . . . .
C26 C 0.4178(3) 0.8848(3) 0.3814(2) 0.0309(12) Uani 1 1 d . . . . .
C27 C 0.3205(3) 0.8837(3) 0.4684(3) 0.0329(13) Uani 1 1 d . . . . .
C28 C 0.4557(3) 0.9471(3) 0.4515(2) 0.0314(12) Uani 1 1 d . . . . .
H28A H 0.4198 0.9738 0.4739 0.038 Uiso 1 1 calc R . . . .
H28B H 0.4830 0.9840 0.4127 0.038 Uiso 1 1 calc R . . . .
C29 C 0.5777(3) 0.8416(3) 0.3799(2) 0.0299(12) Uani 1 1 d . . . . .
H29A H 0.5882 0.8930 0.3510 0.036 Uiso 1 1 calc R . . . .
H29B H 0.6108 0.8093 0.3616 0.036 Uiso 1 1 calc R . . . .
C30 C 0.6524(3) 0.7638(3) 0.4714(2) 0.0300(12) Uani 1 1 d . . . . .
C31 C 0.6078(3) 0.8844(3) 0.4656(2) 0.0277(11) Uani 1 1 d . . . . .
C32 C 0.6629(3) 0.9517(3) 0.4242(2) 0.0334(13) Uani 1 1 d . . . . .
H32A H 0.6417 0.9961 0.4314 0.040 Uiso 1 1 calc R . . . .
H32B H 0.6643 0.9621 0.3799 0.040 Uiso 1 1 calc R . . . .
C33 C 0.7527(4) 0.9246(3) 0.4466(3) 0.0439(15) Uani 1 1 d . . . . .
H33A H 0.7805 0.8893 0.4294 0.053 Uiso 1 1 calc R . . . .
H33B H 0.7899 0.9663 0.4346 0.053 Uiso 1 1 calc R . . . .
C34 C 0.7315(4) 0.8868(3) 0.5182(3) 0.0425(14) Uani 1 1 d . . . . .
H34A H 0.7176 0.9235 0.5365 0.051 Uiso 1 1 calc R . . . .
H34B H 0.7793 0.8543 0.5373 0.051 Uiso 1 1 calc R . . . .
C35 C 0.6519(3) 0.8411(3) 0.5263(2) 0.0286(12) Uani 1 1 d . . . . .
C36 C 0.5116(3) 0.8778(3) 0.5539(2) 0.0276(12) Uani 1 1 d . . . . .
C37 C 0.5940(4) 0.8100(3) 0.6429(2) 0.0312(12) Uani 1 1 d . . . . .
H37A H 0.6524 0.8179 0.6474 0.037 Uiso 1 1 calc R . . . .
H37B H 0.5548 0.8385 0.6620 0.037 Uiso 1 1 calc R . . . .
C38 C 0.7206(3) 0.7087(3) 0.5691(2) 0.0345(13) Uani 1 1 d . . . . .
H38A H 0.7613 0.7299 0.5842 0.041 Uiso 1 1 calc R . . . .
H38B H 0.7533 0.6786 0.5485 0.041 Uiso 1 1 calc R . . . .
C39 C 0.6337(3) 0.5962(3) 0.6246(3) 0.0339(13) Uani 1 1 d . . . . .
C40 C 0.6383(3) 0.6694(3) 0.6819(2) 0.0304(12) Uani 1 1 d . . . . .
C41 C 0.7151(4) 0.6676(4) 0.7174(3) 0.0443(15) Uani 1 1 d . . . . .
H41C H 0.7676 0.6833 0.6885 0.053 Uiso 0.493(10) 1 calc R . . A 2
H41D H 0.7027 0.6998 0.7403 0.053 Uiso 0.493(10) 1 calc R . . A 2
H41A H 0.7263 0.7172 0.7140 0.053 Uiso 0.507(10) 1 calc R . . A 1
H41B H 0.7674 0.6459 0.7025 0.053 Uiso 0.507(10) 1 calc R . . A 1
C44 C 0.6373(4) 0.5562(3) 0.7794(3) 0.0461(15) Uani 1 1 d . . . . .
H44C H 0.6088 0.5627 0.8167 0.055 Uiso 0.493(10) 1 calc R . . A 2
H44D H 0.6427 0.5032 0.7881 0.055 Uiso 0.493(10) 1 calc R . . A 2
H44A H 0.5990 0.5294 0.8170 0.055 Uiso 0.507(10) 1 calc R . . A 1
H44B H 0.6799 0.5210 0.7708 0.055 Uiso 0.507(10) 1 calc R . . A 1
C45 C 0.5870(4) 0.5981(3) 0.7237(2) 0.0330(13) Uani 1 1 d . . . . .
C46 C 0.5001(3) 0.7064(3) 0.7121(2) 0.0292(12) Uani 1 1 d . . . . .
C47 C 0.4323(3) 0.5862(3) 0.7797(2) 0.0326(12) Uani 1 1 d . . . . .
H47A H 0.4552 0.5414 0.8114 0.039 Uiso 1 1 calc R . . . .
H47B H 0.3985 0.6150 0.8012 0.039 Uiso 1 1 calc R . . . .
C48 C 0.5488(4) 0.4898(3) 0.6981(3) 0.0360(13) Uani 1 1 d . . . . .
H48A H 0.5554 0.4589 0.7418 0.043 Uiso 1 1 calc R . . . .
H48B H 0.5808 0.4649 0.6727 0.043 Uiso 1 1 calc R . . . .
C49 C 0.2758(3) 0.6803(3) 0.8906(2) 0.0287(12) Uani 1 1 d . . . . .
C50 C 0.2549(3) 0.6341(3) 1.0001(2) 0.0312(12) Uani 1 1 d . . . . .
C51 C 0.2895(4) 0.5575(3) 1.0420(3) 0.0456(15) Uani 1 1 d . . . . .
H51A H 0.3118 0.5596 1.0777 0.055 Uiso 1 1 calc R . . . .
H51B H 0.3350 0.5386 1.0187 0.055 Uiso 1 1 calc R . . . .
C52 C 0.2110(5) 0.5088(4) 1.0634(3) 0.0599(19) Uani 1 1 d . . . . .
H52A H 0.1746 0.5161 1.0979 0.072 Uiso 1 1 calc R . . . .
H52B H 0.2285 0.4562 1.0765 0.072 Uiso 1 1 calc R . . . .
C53 C 0.1635(4) 0.5360(3) 1.0042(3) 0.0432(15) Uani 1 1 d . . . . .
H53A H 0.1901 0.5138 0.9753 0.052 Uiso 1 1 calc R . . . .
H53B H 0.1031 0.5238 1.0155 0.052 Uiso 1 1 calc R . . . .
C54 C 0.1736(3) 0.6207(3) 0.9757(2) 0.0290(12) Uani 1 1 d . . . . .
C55 C 0.1347(4) 0.6941(3) 1.0344(2) 0.0327(13) Uani 1 1 d . . . . .
C56 C 0.0163(3) 0.6686(3) 0.9886(2) 0.0322(12) Uani 1 1 d . . . . .
H56A H 0.0009 0.6226 0.9870 0.039 Uiso 1 1 calc R . . . .
H56B H -0.0195 0.6746 1.0240 0.039 Uiso 1 1 calc R . . . .
C57 C 0.1421(3) 0.6523(3) 0.8636(2) 0.0295(12) Uani 1 1 d . . . . .
H57A H 0.1080 0.6079 0.8834 0.035 Uiso 1 1 calc R . . . .
H57B H 0.1787 0.6483 0.8278 0.035 Uiso 1 1 calc R . . . .
C58 C 0.1046(3) 0.7791(3) 0.7881(2) 0.0278(12) Uani 1 1 d . . . . .
C59 C -0.0018(3) 0.7250(3) 0.8719(2) 0.0289(12) Uani 1 1 d . . . . .
C60 C -0.0648(4) 0.6709(3) 0.8714(3) 0.0404(14) Uani 1 1 d . . . . .
H60A H -0.0348 0.6253 0.8710 0.048 Uiso 1 1 calc R . . . .
H60B H -0.1082 0.6581 0.9079 0.048 Uiso 1 1 calc R . . . .
C61 C -0.1039(7) 0.7115(5) 0.8138(5) 0.100(3) Uani 1 1 d . . . . .
H61A H -0.1597 0.6918 0.8170 0.120 Uiso 1 1 calc R . . . .
H61B H -0.0672 0.7064 0.7783 0.120 Uiso 1 1 calc R . . . .
C62 C -0.1141(4) 0.7924(3) 0.8047(3) 0.0439(15) Uani 1 1 d . . . . .
H62A H -0.1661 0.8014 0.8294 0.053 Uiso 1 1 calc R . . . .
H62B H -0.1162 0.8250 0.7608 0.053 Uiso 1 1 calc R . . . .
C63 C -0.0331(3) 0.8046(3) 0.8281(2) 0.0306(12) Uani 1 1 d . . . . .
C64 C -0.0343(3) 0.7982(3) 0.9303(2) 0.0303(12) Uani 1 1 d . . . . .
C65 C -0.0909(3) 0.9181(3) 0.8548(3) 0.0306(12) Uani 1 1 d . . . . .
H65A H -0.1323 0.9255 0.8257 0.037 Uiso 1 1 calc R . . . .
H65B H -0.1226 0.9203 0.8929 0.037 Uiso 1 1 calc R . . . .
C66 C 0.0411(3) 0.9031(3) 0.7267(2) 0.0302(12) Uani 1 1 d . . . . .
H66A H 0.0834 0.8991 0.6933 0.036 Uiso 1 1 calc R . . . .
H66B H -0.0149 0.9135 0.7114 0.036 Uiso 1 1 calc R . . . .
C67 C 0.1428(4) 0.9930(3) 0.7222(2) 0.0297(12) Uani 1 1 d . . . . .
C68 C 0.0001(3) 1.0132(3) 0.7604(2) 0.0267(11) Uani 1 1 d . . . . .
C69 C -0.0709(4) 1.0517(3) 0.7190(3) 0.0415(14) Uani 1 1 d . . . . .
H69C H -0.1249 1.0265 0.7369 0.050 Uiso 0.493(10) 1 calc R . . A 2
H69D H -0.0550 1.0527 0.6770 0.050 Uiso 0.493(10) 1 calc R . . A 2
H69A H -0.1237 1.0588 0.7439 0.050 Uiso 0.507(10) 1 calc R . . A 1
H69B H -0.0829 1.0229 0.6960 0.050 Uiso 0.507(10) 1 calc R . . A 1
C72 C 0.0183(4) 1.1503(3) 0.7115(3) 0.0425(14) Uani 1 1 d . . . . .
H72C H 0.0462 1.1631 0.6688 0.051 Uiso 0.493(10) 1 calc R . . A 2
H72D H 0.0241 1.1910 0.7241 0.051 Uiso 0.493(10) 1 calc R . . A 2
H72A H -0.0182 1.1761 0.7344 0.051 Uiso 0.507(10) 1 calc R . . A 1
H72B H 0.0640 1.1829 0.6847 0.051 Uiso 0.507(10) 1 calc R . . A 1
C73 C 0.0563(3) 1.0760(3) 0.7571(2) 0.0290(12) Uani 1 1 d . . . . .
C74 C -0.0050(3) 1.0138(3) 0.8605(2) 0.0269(11) Uani 1 1 d . . . . .
C75 C 0.0894(3) 1.1166(3) 0.8430(3) 0.0297(12) Uani 1 1 d . . . . .
H75A H 0.0945 1.1662 0.8095 0.036 Uiso 1 1 calc R . . . .
H75B H 0.0529 1.1214 0.8786 0.036 Uiso 1 1 calc R . . . .
C76 C 0.2178(3) 1.0989(3) 0.7201(2) 0.0320(12) Uani 1 1 d . . . . .
H76A H 0.1999 1.1514 0.7070 0.038 Uiso 1 1 calc R . . . .
H76B H 0.2541 1.0931 0.6849 0.038 Uiso 1 1 calc R . . . .
C77 C 0.3365(3) 1.0266(3) 0.7802(2) 0.0307(12) Uani 1 1 d . . . . .
C78 C 0.2551(3) 1.1079(3) 0.8202(3) 0.0326(12) Uani 1 1 d . . . . .
C79 C 0.2768(4) 1.1905(3) 0.7966(3) 0.0471(15) Uani 1 1 d . . . . .
H79A H 0.2653 1.2178 0.7533 0.056 Uiso 1 1 calc R . . . .
H79B H 0.2436 1.2140 0.8226 0.056 Uiso 1 1 calc R . . . .
C80 C 0.3732(5) 1.1874(5) 0.8018(4) 0.080(2) Uani 1 1 d . . . . .
H80A H 0.3906 1.2339 0.8013 0.096 Uiso 1 1 calc R . . . .
H80B H 0.4076 1.1773 0.7679 0.096 Uiso 1 1 calc R . . . .
C81 C 0.3818(4) 1.1218(4) 0.8662(3) 0.0500(16) Uani 1 1 d . . . . .
H81A H 0.4412 1.1031 0.8697 0.060 Uiso 1 1 calc R . . . .
H81B H 0.3609 1.1369 0.9006 0.060 Uiso 1 1 calc R . . . .
C82 C 0.3245(3) 1.0632(3) 0.8650(3) 0.0324(12) Uani 1 1 d . . . . .
C83 C 0.1875(3) 1.0412(3) 0.9215(2) 0.0290(12) Uani 1 1 d . . . . .
C84 C 0.3064(4) 0.9774(3) 0.9831(2) 0.0352(13) Uani 1 1 d . . . . .
H84A H 0.3583 0.9994 0.9847 0.042 Uiso 1 1 calc R . . . .
H84B H 0.2644 0.9782 1.0177 0.042 Uiso 1 1 calc R . . . .
C85 C 0.4422(3) 0.9659(3) 0.8548(3) 0.0373(13) Uani 1 1 d . . . . .
H85A H 0.4786 0.9884 0.8719 0.045 Uiso 1 1 calc R . . . .
H85B H 0.4756 0.9605 0.8184 0.045 Uiso 1 1 calc R . . . .
C86 C 0.4201(3) 0.8323(3) 0.8864(3) 0.0329(13) Uani 1 1 d . . . . .
C87 C 0.4082(3) 0.8715(3) 0.9692(2) 0.0344(13) Uani 1 1 d . . . . .
C88 C 0.4857(4) 0.8813(4) 0.9967(3) 0.0466(15) Uani 1 1 d . . . . .
H88C H 0.4765 0.9238 1.0085 0.056 Uiso 0.493(10) 1 calc R . . A 2
H88D H 0.5377 0.8880 0.9670 0.056 Uiso 0.493(10) 1 calc R . . A 2
H88A H 0.4678 0.8903 1.0346 0.056 Uiso 0.507(10) 1 calc R . . A 1
H88B H 0.5197 0.9225 0.9666 0.056 Uiso 0.507(10) 1 calc R . . A 1
C91 C 0.4688(4) 0.7487(4) 1.0362(3) 0.0498(16) Uani 1 1 d . . . . .
H91C H 0.4499 0.7048 1.0730 0.060 Uiso 0.493(10) 1 calc R . . A 2
H91D H 0.5175 0.7344 1.0120 0.060 Uiso 0.493(10) 1 calc R . . A 2
H91A H 0.4494 0.7370 1.0803 0.060 Uiso 0.507(10) 1 calc R . . A 1
H91B H 0.4909 0.7030 1.0314 0.060 Uiso 0.507(10) 1 calc R . . A 1
C92 C 0.3941(3) 0.7854(3) 0.9958(3) 0.0345(13) Uani 1 1 d . . . . .
C93 C 0.2719(4) 0.8445(3) 1.0288(3) 0.0356(13) Uani 1 1 d . . . . .
C94 C 0.2704(4) 0.7068(3) 1.0686(2) 0.0375(13) Uani 1 1 d . . . . .
H94A H 0.2326 0.7120 1.1035 0.045 Uiso 1 1 calc R . . . .
H94B H 0.3157 0.6697 1.0859 0.045 Uiso 1 1 calc R . . . .
C95 C 0.3979(3) 0.6967(3) 0.9395(3) 0.0340(13) Uani 1 1 d . . . . .
H95A H 0.4247 0.6605 0.9750 0.041 Uiso 1 1 calc R . . . .
H95B H 0.4319 0.6963 0.9015 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3203(11) 0.3797(8) 0.7832(8) 0.076(5) Uani 0.507(10) 1 d . . . A 1
H5A H 0.3521 0.3535 0.7587 0.091 Uiso 0.507(10) 1 calc R . . A 1
H5B H 0.2937 0.3427 0.8222 0.091 Uiso 0.507(10) 1 calc R . . A 1
C15 C 0.0558(10) 0.6271(11) 0.5172(8) 0.078(5) Uani 0.507(10) 1 d . . . A 1
H15A H 0.0251 0.6598 0.5361 0.094 Uiso 0.507(10) 1 calc R . . A 1
H15B H 0.0143 0.6048 0.5038 0.094 Uiso 0.507(10) 1 calc R . . A 1
C43 C 0.6790(10) 0.6161(8) 0.7860(6) 0.046(4) Uani 0.507(10) 1 d . . . A 1
H43A H 0.7254 0.5957 0.8121 0.055 Uiso 0.507(10) 1 calc R . . A 1
H43B H 0.6376 0.6437 0.8046 0.055 Uiso 0.507(10) 1 calc R . . A 1
C70 C -0.0332(15) 1.1282(10) 0.6734(10) 0.097(7) Uani 0.507(10) 1 d . . . A 1
H70A H 0.0033 1.1232 0.6379 0.117 Uiso 0.507(10) 1 calc R . . A 1
H70B H -0.0792 1.1652 0.6578 0.117 Uiso 0.507(10) 1 calc R . . A 1
C89 C 0.5370(9) 0.8064(8) 1.0115(7) 0.057(4) Uani 0.507(10) 1 d . . . A 1
H89A H 0.5712 0.8049 0.9739 0.068 Uiso 0.507(10) 1 calc R . . A 1
H89B H 0.5751 0.7983 1.0429 0.068 Uiso 0.507(10) 1 calc R . . A 1
C4 C 0.2859(10) 0.4098(8) 0.8122(6) 0.055(4) Uani 0.493(10) 1 d . . . A 2
H4A H 0.2566 0.4410 0.8330 0.066 Uiso 0.493(10) 1 calc R . . A 2
H4B H 0.2762 0.3577 0.8394 0.066 Uiso 0.493(10) 1 calc R . . A 2
C14 C 0.0981(10) 0.5883(9) 0.4927(7) 0.060(4) Uani 0.493(10) 1 d . . . A 2
H14A H 0.0386 0.5837 0.4882 0.072 Uiso 0.493(10) 1 calc R . . A 2
H14B H 0.1354 0.5567 0.4757 0.072 Uiso 0.493(10) 1 calc R . . A 2
C42 C 0.7234(12) 0.5897(12) 0.7602(10) 0.095(8) Uani 0.493(10) 1 d . . . A 2
H42A H 0.7476 0.5862 0.7970 0.114 Uiso 0.493(10) 1 calc R . . A 2
H42B H 0.7621 0.5625 0.7396 0.114 Uiso 0.493(10) 1 calc R . . A 2
C71 C -0.0789(8) 1.1329(6) 0.7174(6) 0.036(3) Uani 0.493(10) 1 d . . . A 2
H71A H -0.1110 1.1342 0.7558 0.043 Uiso 0.493(10) 1 calc R . . A 2
H71B H -0.1064 1.1676 0.6816 0.043 Uiso 0.493(10) 1 calc R . . A 2
C90 C 0.4918(11) 0.8081(8) 1.0545(8) 0.063(5) Uani 0.493(10) 1 d . . . A 2
H90A H 0.5500 0.7989 1.0662 0.076 Uiso 0.493(10) 1 calc R . . A 2
H90B H 0.4520 0.8100 1.0898 0.076 Uiso 0.493(10) 1 calc R . . A 2
Cl1 Cl 0.5465(3) 0.5260(3) 1.05527(19) 0.1741(17) Uani 1 1 d D U . . .
O21 O 0.5483(8) 0.5658(7) 0.9926(5) 0.248(5) Uani 1 1 d D U . . .
O22 O 0.6338(7) 0.5142(8) 1.0706(5) 0.227(5) Uani 1 1 d D U . . .
O23 O 0.5292(10) 0.4560(7) 1.0900(6) 0.299(6) Uani 1 1 d D U . . .
O24 O 0.4948(6) 0.5580(5) 1.0855(4) 0.141(3) Uani 1 1 d . U . . .
Cl2 Cl 0.0478(3) 0.48500(19) 0.8499(2) 0.1861(19) Uani 1 1 d D U . . .
O25 O 0.0761(7) 0.4128(4) 0.8578(5) 0.235(4) Uani 1 1 d D U . . .
O26 O 0.0327(6) 0.4929(4) 0.9077(3) 0.160(3) Uani 1 1 d D U . . .
O27 O -0.0364(6) 0.4958(7) 0.8269(5) 0.269(5) Uani 1 1 d D U . . .
O28 O 0.0987(6) 0.5396(4) 0.8055(3) 0.174(3) Uani 1 1 d D U . . .
Cl3 Cl 0.20415(19) 1.07412(14) 0.34868(14) 0.1037(9) Uani 1 1 d . . . . .
O29 O 0.1301(9) 1.0448(11) 0.3783(9) 0.325(11) Uani 1 1 d . . . . .
O30 O 0.2770(5) 1.0438(5) 0.3768(4) 0.138(3) Uani 1 1 d . . . . .
O31 O 0.1994(7) 1.1503(4) 0.3364(5) 0.174(4) Uani 1 1 d . . . . .
O32 O 0.2097(8) 1.0618(5) 0.2922(5) 0.186(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4W 2.052(4) . ?
Co1 O4W 2.052(4) 2_577 ?
Co1 O16 2.079(4) . ?
Co1 O16 2.079(4) 2_577 ?
Co1 O17 2.099(4) 2_577 ?
Co1 O17 2.099(4) . ?
Co2 O2W 2.055(4) . ?
Co2 O3W 2.058(4) . ?
Co2 O6 2.088(4) . ?
Co2 O10 2.101(4) . ?
Co2 O11 2.104(4) . ?
Co2 O12 2.083(4) . ?
Co3 O1 2.097(4) . ?
Co3 O1 2.096(4) 2_666 ?
Co3 O1W 2.017(4) . ?
Co3 O1W 2.017(4) 2_666 ?
Co3 O2 2.076(4) . ?
Co3 O2 2.076(4) 2_666 ?
O1 C1 1.243(6) . ?
O1W H1WA 0.8546 . ?
O1W H1WB 0.8555 . ?
O2 C11 1.224(6) . ?
O2W H2WA 0.8649 . ?
O2W H2WB 0.8641 . ?
O3 C21 1.218(6) . ?
O3W H3WA 0.8526 . ?
O3W H3WB 0.8522 . ?
O4 C30 1.214(6) . ?
O4W H4WA 0.8640 . ?
O4W H4WB 0.8628 . ?
O5 C39 1.222(6) . ?
O6 C8 1.240(6) . ?
O7 C18 1.226(6) . ?
O8 C27 1.219(6) . ?
O9 C36 1.221(6) . ?
O10 C46 1.229(6) . ?
O11 C49 1.235(6) . ?
O12 C58 1.244(6) . ?
O13 C67 1.222(6) . ?
O14 C77 1.221(6) . ?
O15 C86 1.241(6) . ?
O16 C74 1.235(6) . ?
O17 C83 1.231(6) . ?
O18 C93 1.223(6) . ?
O19 C55 1.227(6) . ?
O20 C64 1.225(6) . ?
N1 C1 1.367(7) . ?
N1 C2 1.444(7) . ?
N1 C48 1.449(7) . ?
N2 C1 1.347(7) . ?
N2 C7 1.451(6) . ?
N2 C10 1.456(7) . ?
N3 C2 1.457(6) . ?
N3 C8 1.364(7) . ?
N3 C47 1.446(7) . ?
N4 C7 1.461(7) . ?
N4 C8 1.353(7) . ?
N4 C9 1.452(7) . ?
N5 C10 1.446(7) . ?
N5 C11 1.352(7) . ?
N5 C12 1.455(7) . ?
N6 C11 1.363(7) . ?
N6 C17 1.452(7) . ?
N6 C20 1.441(7) . ?
N7 C9 1.455(7) . ?
N7 C12 1.456(7) . ?
N7 C18 1.370(7) . ?
N8 C17 1.451(7) . ?
N8 C18 1.367(7) . ?
N8 C19 1.435(7) . ?
N9 C20 1.459(7) . ?
N9 C21 1.358(7) . ?
N9 C22 1.454(7) . ?
N10 C21 1.369(7) . ?
N10 C26 1.452(7) . ?
N10 C29 1.438(7) . ?
N11 C19 1.447(7) . ?
N11 C22 1.454(7) . ?
N11 C27 1.362(7) . ?
N12 C26 1.445(7) . ?
N12 C27 1.374(7) . ?
N12 C28 1.447(7) . ?
N13 C29 1.442(6) . ?
N13 C30 1.364(7) . ?
N13 C31 1.467(6) . ?
N14 C30 1.371(7) . ?
N14 C35 1.450(6) . ?
N14 C38 1.435(7) . ?
N15 C28 1.458(7) . ?
N15 C31 1.441(6) . ?
N15 C36 1.367(6) . ?
N16 C35 1.440(6) . ?
N16 C36 1.362(7) . ?
N16 C37 1.454(6) . ?
N17 C38 1.463(7) . ?
N17 C39 1.363(7) . ?
N17 C40 1.457(6) . ?
N18 C39 1.361(7) . ?
N18 C45 1.450(7) . ?
N18 C48 1.444(7) . ?
N19 C37 1.453(7) . ?
N19 C40 1.444(7) . ?
N19 C46 1.360(7) . ?
N20 C45 1.449(7) . ?
N20 C46 1.359(7) . ?
N20 C47 1.454(7) . ?
N21 C49 1.369(7) . ?
N21 C50 1.463(6) . ?
N21 C95 1.447(7) . ?
N22 C49 1.347(7) . ?
N22 C54 1.457(6) . ?
N22 C57 1.434(6) . ?
N23 C50 1.457(6) . ?
N23 C55 1.363(7) . ?
N23 C94 1.441(7) . ?
N24 C54 1.443(6) . ?
N24 C55 1.364(7) . ?
N24 C56 1.454(7) . ?
N25 C57 1.442(7) . ?
N25 C58 1.362(7) . ?
N25 C59 1.456(6) . ?
N26 C58 1.357(7) . ?
N26 C63 1.446(7) . ?
N26 C66 1.445(6) . ?
N27 C56 1.445(7) . ?
N27 C59 1.442(6) . ?
N27 C64 1.356(7) . ?
N28 C63 1.457(6) . ?
N28 C64 1.375(7) . ?
N28 C65 1.454(6) . ?
N29 C66 1.436(6) . ?
N29 C67 1.372(7) . ?
N29 C68 1.451(6) . ?
N30 C67 1.374(7) . ?
N30 C73 1.457(7) . ?
N30 C76 1.429(7) . ?
N31 C65 1.454(6) . ?
N31 C68 1.454(6) . ?
N31 C74 1.353(6) . ?
N32 C73 1.452(6) . ?
N32 C74 1.357(7) . ?
N32 C75 1.453(6) . ?
N33 C76 1.455(7) . ?
N33 C77 1.371(7) . ?
N33 C78 1.443(6) . ?
N34 C77 1.371(7) . ?
N34 C82 1.454(7) . ?
N34 C85 1.438(7) . ?
N35 C75 1.451(7) . ?
N35 C78 1.451(7) . ?
N35 C83 1.368(7) . ?
N36 C82 1.452(7) . ?
N36 C83 1.345(7) . ?
N36 C84 1.455(7) . ?
N37 C85 1.446(7) . ?
N37 C86 1.357(7) . ?
N37 C87 1.457(7) . ?
N38 C86 1.367(7) . ?
N38 C92 1.447(7) . ?
N38 C95 1.440(7) . ?
N39 C84 1.447(7) . ?
N39 C87 1.455(7) . ?
N39 C93 1.369(7) . ?
N40 C92 1.442(7) . ?
N40 C93 1.377(7) . ?
N40 C94 1.430(7) . ?
C2 C3 1.534(8) . ?
C2 C7 1.556(8) . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 C5 1.486(18) . ?
C3 C4 1.495(16) . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 C7 1.542(8) . ?
C6 C5 1.467(18) . ?
C6 C4 1.545(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.542(8) . ?
C12 C17 1.564(8) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.495(18) . ?
C13 C14 1.544(16) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.512(8) . ?
C16 C15 1.587(16) . ?
C16 C14 1.557(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C23 1.536(8) . ?
C22 C26 1.561(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.549(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.514(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 C32 1.534(7) . ?
C31 C35 1.557(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.544(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.532(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.548(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C41 1.553(8) . ?
C40 C45 1.557(8) . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C43 1.563(15) . ?
C41 C42 1.450(19) . ?
C44 H44C 0.9700 . ?
C44 H44D 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.521(8) . ?
C44 C43 1.465(15) . ?
C44 C42 1.483(18) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C50 C51 1.520(8) . ?
C50 C54 1.557(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.525(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.547(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.529(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C59 C60 1.520(7) . ?
C59 C63 1.557(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.453(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.505(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.529(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C68 C69 1.523(7) . ?
C68 C73 1.550(7) . ?
C69 H69C 0.9700 . ?
C69 H69D 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.553(19) . ?
C69 C71 1.565(13) . ?
C72 H72C 0.9700 . ?
C72 H72D 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.540(8) . ?
C72 C70 1.494(19) . ?
C72 C71 1.568(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C78 C79 1.534(8) . ?
C78 C82 1.569(8) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.527(10) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.548(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.534(8) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C87 C88 1.518(8) . ?
C87 C92 1.567(8) . ?
C88 H88C 0.9700 . ?
C88 H88D 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.534(15) . ?
C88 C90 1.526(17) . ?
C91 H91C 0.9700 . ?
C91 H91D 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.549(8) . ?
C91 C89 1.506(16) . ?
C91 C90 1.481(16) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
Cl1 O21 1.352(9) . ?
Cl1 O22 1.440(11) . ?
Cl1 O23 1.309(10) . ?
Cl1 O24 1.280(7) . ?
Cl2 O25 1.384(7) . ?
Cl2 O26 1.407(6) . ?
Cl2 O27 1.462(7) . ?
Cl2 O28 1.369(6) . ?
Cl3 O29 1.312(11) . ?
Cl3 O30 1.366(7) . ?
Cl3 O31 1.395(8) . ?
Cl3 O32 1.426(9) . ?

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
O4W Co1 O4W 180.0 . 2_577 ?
O4W Co1 O16 91.56(15) 2_577 2_577 ?
O4W Co1 O16 88.43(15) 2_577 . ?
O4W Co1 O16 88.44(15) . 2_577 ?
O4W Co1 O16 91.56(15) . . ?
O4W Co1 O17 86.79(15) 2_577 . ?
O4W Co1 O17 93.21(15) 2_577 2_577 ?
O4W Co1 O17 86.79(15) . 2_577 ?
O4W Co1 O17 93.20(15) . . ?
O16 Co1 O16 180.0 2_577 . ?
O16 Co1 O17 93.65(14) . . ?
O16 Co1 O17 86.35(14) 2_577 . ?
O16 Co1 O17 93.65(14) 2_577 2_577 ?
O16 Co1 O17 86.35(14) . 2_577 ?
O17 Co1 O17 180.0 . 2_577 ?
O2W Co2 O3W 92.85(19) . . ?
O2W Co2 O6 87.42(17) . . ?
O2W Co2 O10 86.60(16) . . ?
O2W Co2 O11 176.51(16) . . ?
O2W Co2 O12 88.11(16) . . ?
O3W Co2 O6 174.40(17) . . ?
O3W Co2 O10 90.43(16) . . ?
O3W Co2 O11 86.02(16) . . ?
O3W Co2 O12 84.97(16) . . ?
O6 Co2 O10 95.17(14) . . ?
O6 Co2 O11 94.03(14) . . ?
O10 Co2 O11 90.11(14) . . ?
O12 Co2 O6 89.45(14) . . ?
O12 Co2 O10 172.81(15) . . ?
O12 Co2 O11 95.07(14) . . ?
O1 Co3 O1 180.0 2_666 . ?
O1W Co3 O1 92.57(17) 2_666 . ?
O1W Co3 O1 92.56(17) . 2_666 ?
O1W Co3 O1 87.43(17) . . ?
O1W Co3 O1 87.43(17) 2_666 2_666 ?
O1W Co3 O1W 180.0(2) . 2_666 ?
O1W Co3 O2 90.88(18) 2_666 . ?
O1W Co3 O2 90.88(18) . 2_666 ?
O1W Co3 O2 89.12(18) 2_666 2_666 ?
O1W Co3 O2 89.12(18) . . ?
O2 Co3 O1 94.69(15) . . ?
O2 Co3 O1 85.31(15) . 2_666 ?
O2 Co3 O1 94.69(15) 2_666 2_666 ?
O2 Co3 O1 85.31(15) 2_666 . ?
O2 Co3 O2 180.0 . 2_666 ?
C1 O1 Co3 147.1(4) . . ?
Co3 O1W H1WA 109.7 . . ?
Co3 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.2 . . ?
C11 O2 Co3 147.4(4) . . ?
Co2 O2W H2WA 110.5 . . ?
Co2 O2W H2WB 109.8 . . ?
H2WA O2W H2WB 103.6 . . ?
Co2 O3W H3WA 109.3 . . ?
Co2 O3W H3WB 109.1 . . ?
H3WA O3W H3WB 104.4 . . ?
Co1 O4W H4WA 110.2 . . ?
Co1 O4W H4WB 110.1 . . ?
H4WA O4W H4WB 103.8 . . ?
C8 O6 Co2 147.4(4) . . ?
C46 O10 Co2 147.1(4) . . ?
C49 O11 Co2 146.5(4) . . ?
C58 O12 Co2 147.7(3) . . ?
C74 O16 Co1 146.4(4) . . ?
C83 O17 Co1 147.9(4) . . ?
C1 N1 C2 111.3(5) . . ?
C1 N1 C48 122.7(4) . . ?
C2 N1 C48 125.5(4) . . ?
C1 N2 C7 111.5(4) . . ?
C1 N2 C10 123.2(4) . . ?
C7 N2 C10 125.2(5) . . ?
C8 N3 C2 111.7(4) . . ?
C8 N3 C47 123.6(4) . . ?
C47 N3 C2 124.5(4) . . ?
C8 N4 C7 111.0(4) . . ?
C8 N4 C9 123.1(4) . . ?
C9 N4 C7 125.6(4) . . ?
C10 N5 C12 124.7(4) . . ?
C11 N5 C10 122.8(5) . . ?
C11 N5 C12 112.4(5) . . ?
C11 N6 C17 112.2(4) . . ?
C11 N6 C20 121.1(4) . . ?
C20 N6 C17 126.2(5) . . ?
C9 N7 C12 125.2(5) . . ?
C18 N7 C9 122.6(4) . . ?
C18 N7 C12 111.3(5) . . ?
C18 N8 C17 112.4(5) . . ?
C18 N8 C19 122.5(5) . . ?
C19 N8 C17 125.1(5) . . ?
C21 N9 C20 121.4(5) . . ?
C21 N9 C22 112.7(5) . . ?
C22 N9 C20 125.6(4) . . ?
C21 N10 C26 112.7(4) . . ?
C21 N10 C29 122.2(4) . . ?
C29 N10 C26 125.0(4) . . ?
C19 N11 C22 125.4(5) . . ?
C27 N11 C19 122.0(5) . . ?
C27 N11 C22 112.4(4) . . ?
C26 N12 C28 125.1(4) . . ?
C27 N12 C26 112.9(4) . . ?
C27 N12 C28 121.2(4) . . ?
C29 N13 C31 125.3(4) . . ?
C30 N13 C29 122.4(4) . . ?
C30 N13 C31 112.1(4) . . ?
C30 N14 C35 112.7(4) . . ?
C30 N14 C38 122.5(4) . . ?
C38 N14 C35 124.8(4) . . ?
C31 N15 C28 125.2(4) . . ?
C36 N15 C28 122.2(4) . . ?
C36 N15 C31 112.5(4) . . ?
C35 N16 C37 126.3(4) . . ?
C36 N16 C35 112.2(4) . . ?
C36 N16 C37 121.0(4) . . ?
C39 N17 C38 122.0(4) . . ?
C39 N17 C40 112.0(4) . . ?
C40 N17 C38 125.9(4) . . ?
C39 N18 C45 112.8(4) . . ?
C39 N18 C48 121.8(4) . . ?
C48 N18 C45 124.9(4) . . ?
C40 N19 C37 125.9(4) . . ?
C46 N19 C37 122.7(4) . . ?
C46 N19 C40 111.3(4) . . ?
C45 N20 C47 123.7(4) . . ?
C46 N20 C45 113.2(4) . . ?
C46 N20 C47 123.1(4) . . ?
C49 N21 C50 110.8(4) . . ?
C49 N21 C95 123.4(4) . . ?
C95 N21 C50 125.6(4) . . ?
C49 N22 C54 112.2(4) . . ?
C49 N22 C57 123.4(4) . . ?
C57 N22 C54 124.3(4) . . ?
C55 N23 C50 111.8(4) . . ?
C55 N23 C94 121.8(4) . . ?
C94 N23 C50 126.4(5) . . ?
C54 N24 C56 125.0(4) . . ?
C55 N24 C54 113.4(4) . . ?
C55 N24 C56 121.6(4) . . ?
C57 N25 C59 125.1(4) . . ?
C58 N25 C57 123.4(4) . . ?
C58 N25 C59 111.6(4) . . ?
C58 N26 C63 111.2(4) . . ?
C58 N26 C66 123.1(4) . . ?
C66 N26 C63 125.5(4) . . ?
C59 N27 C56 124.2(4) . . ?
C64 N27 C56 122.7(4) . . ?
C64 N27 C59 112.5(4) . . ?
C64 N28 C63 111.7(4) . . ?
C64 N28 C65 121.9(4) . . ?
C65 N28 C63 125.5(4) . . ?
C66 N29 C68 126.3(4) . . ?
C67 N29 C66 121.1(4) . . ?
C67 N29 C68 111.9(4) . . ?
C67 N30 C73 111.3(4) . . ?
C67 N30 C76 122.6(4) . . ?
C76 N30 C73 125.9(4) . . ?
C65 N31 C68 124.2(4) . . ?
C74 N31 C65 122.7(4) . . ?
C74 N31 C68 112.8(4) . . ?
C73 N32 C75 124.9(4) . . ?
C74 N32 C73 111.7(4) . . ?
C74 N32 C75 123.3(4) . . ?
C77 N33 C76 121.8(4) . . ?
C77 N33 C78 112.7(4) . . ?
C78 N33 C76 125.5(4) . . ?
C77 N34 C82 112.4(4) . . ?
C77 N34 C85 121.5(4) . . ?
C85 N34 C82 126.0(4) . . ?
C75 N35 C78 125.1(4) . . ?
C83 N35 C75 122.9(4) . . ?
C83 N35 C78 111.9(4) . . ?
C82 N36 C84 124.9(4) . . ?
C83 N36 C82 112.3(4) . . ?
C83 N36 C84 122.1(4) . . ?
C85 N37 C87 125.0(4) . . ?
C86 N37 C85 122.2(4) . . ?
C86 N37 C87 112.3(4) . . ?
C86 N38 C92 111.8(4) . . ?
C86 N38 C95 122.7(4) . . ?
C95 N38 C92 125.0(4) . . ?
C84 N39 C87 125.8(5) . . ?
C93 N39 C84 121.4(4) . . ?
C93 N39 C87 112.4(4) . . ?
C93 N40 C92 111.7(5) . . ?
C93 N40 C94 123.0(5) . . ?
C94 N40 C92 124.9(5) . . ?
O1 C1 N1 122.9(5) . . ?
O1 C1 N2 126.9(5) . . ?
N2 C1 N1 110.2(4) . . ?
N1 C2 N3 113.5(4) . . ?
N1 C2 C3 114.9(5) . . ?
N1 C2 C7 103.3(4) . . ?
N3 C2 C3 114.5(4) . . ?
N3 C2 C7 102.8(4) . . ?
C3 C2 C7 106.1(5) . . ?
C2 C3 H3BC 110.9 . . ?
C2 C3 H3BD 110.9 . . ?
C2 C3 H3AA 111.4 . . ?
C2 C3 H3AB 111.4 . . ?
H3BC C3 H3BD 109.0 . . ?
H3AA C3 H3AB 109.2 . . ?
C5 C3 C2 102.0(8) . . ?
C5 C3 H3AA 111.4 . . ?
C5 C3 H3AB 111.4 . . ?
C4 C3 C2 104.0(7) . . ?
C4 C3 H3BC 110.9 . . ?
C4 C3 H3BD 110.9 . . ?
H6BC C6 H6BD 109.1 . . ?
H6AA C6 H6AB 109.3 . . ?
C7 C6 H6BC 111.1 . . ?
C7 C6 H6BD 111.1 . . ?
C7 C6 H6AA 111.5 . . ?
C7 C6 H6AB 111.5 . . ?
C7 C6 C4 103.3(7) . . ?
C5 C6 H6AA 111.5 . . ?
C5 C6 H6AB 111.5 . . ?
C5 C6 C7 101.5(7) . . ?
C4 C6 H6BC 111.1 . . ?
C4 C6 H6BD 111.1 . . ?
N2 C7 N4 113.8(4) . . ?
N2 C7 C2 103.5(4) . . ?
N2 C7 C6 113.7(4) . . ?
N4 C7 C2 103.9(4) . . ?
N4 C7 C6 114.4(5) . . ?
C6 C7 C2 106.1(5) . . ?
O6 C8 N3 125.5(5) . . ?
O6 C8 N4 124.2(5) . . ?
N4 C8 N3 110.4(4) . . ?
N4 C9 N7 113.5(4) . . ?
N4 C9 H9A 108.9 . . ?
N4 C9 H9B 108.9 . . ?
N7 C9 H9A 108.9 . . ?
N7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
N5 C10 N2 114.1(4) . . ?
N5 C10 H10A 108.7 . . ?
N5 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O2 C11 N5 127.1(6) . . ?
O2 C11 N6 123.5(5) . . ?
N5 C11 N6 109.3(5) . . ?
N5 C12 N7 113.8(5) . . ?
N5 C12 C13 113.5(5) . . ?
N5 C12 C17 102.9(4) . . ?
N7 C12 C13 114.9(5) . . ?
N7 C12 C17 103.8(4) . . ?
C13 C12 C17 106.3(5) . . ?
C12 C13 H13C 111.2 . . ?
C12 C13 H13D 111.2 . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C12 C13 C14 103.0(7) . . ?
H13C C13 H13D 109.1 . . ?
H13A C13 H13B 108.8 . . ?
C15 C13 C12 105.4(7) . . ?
C15 C13 H13A 110.7 . . ?
C15 C13 H13B 110.7 . . ?
C14 C13 H13C 111.2 . . ?
C14 C13 H13D 111.2 . . ?
H16C C16 H16D 108.8 . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 H16C 110.7 . . ?
C17 C16 H16D 110.7 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C17 C16 C15 103.9(7) . . ?
C17 C16 C14 105.2(7) . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C14 C16 H16C 110.7 . . ?
C14 C16 H16D 110.7 . . ?
N6 C17 C12 102.9(4) . . ?
N6 C17 C16 114.4(5) . . ?
N8 C17 N6 114.1(4) . . ?
N8 C17 C12 102.8(4) . . ?
N8 C17 C16 114.8(5) . . ?
C16 C17 C12 105.9(5) . . ?
O7 C18 N7 124.8(5) . . ?
O7 C18 N8 125.7(5) . . ?
N8 C18 N7 109.5(5) . . ?
N8 C19 N11 114.4(4) . . ?
N8 C19 H19A 108.7 . . ?
N8 C19 H19B 108.7 . . ?
N11 C19 H19A 108.7 . . ?
N11 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N6 C20 N9 113.9(4) . . ?
N6 C20 H20A 108.8 . . ?
N6 C20 H20B 108.8 . . ?
N9 C20 H20A 108.8 . . ?
N9 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
O3 C21 N9 126.1(5) . . ?
O3 C21 N10 125.3(5) . . ?
N9 C21 N10 108.5(5) . . ?
N9 C22 N11 114.3(4) . . ?
N9 C22 C23 113.1(5) . . ?
N9 C22 C26 103.1(4) . . ?
N11 C22 C23 115.5(5) . . ?
N11 C22 C26 103.4(4) . . ?
C23 C22 C26 105.6(4) . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 C22 103.8(5) . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C23 C24 C25 102.8(5) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
C26 C25 C24 103.3(5) . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
N10 C26 C22 102.8(4) . . ?
N10 C26 C25 113.4(4) . . ?
N12 C26 N10 113.6(4) . . ?
N12 C26 C22 102.7(4) . . ?
N12 C26 C25 115.8(5) . . ?
C25 C26 C22 106.6(4) . . ?
O8 C27 N11 126.7(5) . . ?
O8 C27 N12 125.1(5) . . ?
N11 C27 N12 108.1(5) . . ?
N12 C28 N15 113.3(4) . . ?
N12 C28 H28A 108.9 . . ?
N12 C28 H28B 108.9 . . ?
N15 C28 H28A 108.9 . . ?
N15 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
N10 C29 N13 115.3(4) . . ?
N10 C29 H29A 108.4 . . ?
N10 C29 H29B 108.4 . . ?
N13 C29 H29A 108.4 . . ?
N13 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
O4 C30 N13 125.3(5) . . ?
O4 C30 N14 126.0(5) . . ?
N13 C30 N14 108.7(4) . . ?
N13 C31 C32 112.9(4) . . ?
N13 C31 C35 103.1(4) . . ?
N15 C31 N13 114.0(4) . . ?
N15 C31 C32 115.2(4) . . ?
N15 C31 C35 102.9(4) . . ?
C32 C31 C35 107.2(4) . . ?
C31 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C31 C32 C33 102.1(4) . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 C32 103.0(4) . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C33 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
C33 C34 C35 102.8(4) . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
N14 C35 C31 103.3(4) . . ?
N14 C35 C34 112.8(4) . . ?
N16 C35 N14 114.3(4) . . ?
N16 C35 C31 103.6(4) . . ?
N16 C35 C34 116.1(4) . . ?
C34 C35 C31 104.9(4) . . ?
O9 C36 N15 125.8(5) . . ?
O9 C36 N16 125.5(5) . . ?
N16 C36 N15 108.7(4) . . ?
N16 C37 H37A 108.6 . . ?
N16 C37 H37B 108.6 . . ?
N19 C37 N16 114.7(4) . . ?
N19 C37 H37A 108.6 . . ?
N19 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
N14 C38 N17 113.7(4) . . ?
N14 C38 H38A 108.8 . . ?
N14 C38 H38B 108.8 . . ?
N17 C38 H38A 108.8 . . ?
N17 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
O5 C39 N17 125.7(5) . . ?
O5 C39 N18 125.4(5) . . ?
N18 C39 N17 108.9(5) . . ?
N17 C40 C41 114.1(4) . . ?
N17 C40 C45 103.4(4) . . ?
N19 C40 N17 114.0(4) . . ?
N19 C40 C41 113.3(4) . . ?
N19 C40 C45 104.6(4) . . ?
C41 C40 C45 106.2(4) . . ?
C40 C41 H41C 111.0 . . ?
C40 C41 H41D 111.0 . . ?
C40 C41 H41A 111.7 . . ?
C40 C41 H41B 111.7 . . ?
C40 C41 C43 100.3(7) . . ?
H41C C41 H41D 109.0 . . ?
H41A C41 H41B 109.5 . . ?
C43 C41 H41A 111.7 . . ?
C43 C41 H41B 111.7 . . ?
C42 C41 C40 103.7(8) . . ?
C42 C41 H41C 111.0 . . ?
C42 C41 H41D 111.0 . . ?
H44C C44 H44D 108.8 . . ?
H44A C44 H44B 109.1 . . ?
C45 C44 H44C 110.7 . . ?
C45 C44 H44D 110.7 . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
C43 C44 C45 103.3(7) . . ?
C42 C44 H44C 110.7 . . ?
C42 C44 H44D 110.7 . . ?
C42 C44 C45 105.1(8) . . ?
N18 C45 C40 102.8(4) . . ?
N18 C45 C44 115.5(4) . . ?
N20 C45 N18 114.2(4) . . ?
N20 C45 C40 101.7(4) . . ?
N20 C45 C44 114.8(4) . . ?
C44 C45 C40 105.6(5) . . ?
O10 C46 N19 124.6(5) . . ?
O10 C46 N20 126.2(5) . . ?
N20 C46 N19 109.1(4) . . ?
N3 C47 N20 113.8(4) . . ?
N3 C47 H47A 108.8 . . ?
N3 C47 H47B 108.8 . . ?
N20 C47 H47A 108.8 . . ?
N20 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
N1 C48 H48A 108.8 . . ?
N1 C48 H48B 108.8 . . ?
N18 C48 N1 113.6(4) . . ?
N18 C48 H48A 108.8 . . ?
N18 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
O11 C49 N21 123.2(5) . . ?
O11 C49 N22 126.5(5) . . ?
N22 C49 N21 110.3(4) . . ?
N21 C50 C51 114.9(4) . . ?
N21 C50 C54 103.6(4) . . ?
N23 C50 N21 113.8(4) . . ?
N23 C50 C51 112.7(4) . . ?
N23 C50 C54 103.8(4) . . ?
C51 C50 C54 106.7(4) . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C50 C51 C52 103.9(5) . . ?
H51A C51 H51B 109.0 . . ?
C52 C51 H51A 111.0 . . ?
C52 C51 H51B 111.0 . . ?
C51 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
C51 C52 C53 103.8(5) . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
C52 C53 H53A 111.1 . . ?
C52 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C54 C53 C52 103.4(5) . . ?
C54 C53 H53A 111.1 . . ?
C54 C53 H53B 111.1 . . ?
N22 C54 C50 103.0(4) . . ?
N22 C54 C53 114.6(4) . . ?
N24 C54 N22 114.4(4) . . ?
N24 C54 C50 102.4(4) . . ?
N24 C54 C53 114.3(4) . . ?
C53 C54 C50 106.1(4) . . ?
O19 C55 N23 125.4(5) . . ?
O19 C55 N24 126.0(5) . . ?
N23 C55 N24 108.6(4) . . ?
N24 C56 H56A 108.9 . . ?
N24 C56 H56B 108.9 . . ?
N27 C56 N24 113.4(4) . . ?
N27 C56 H56A 108.9 . . ?
N27 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N22 C57 N25 114.5(4) . . ?
N22 C57 H57A 108.6 . . ?
N22 C57 H57B 108.6 . . ?
N25 C57 H57A 108.6 . . ?
N25 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
O12 C58 N25 125.4(5) . . ?
O12 C58 N26 124.3(5) . . ?
N26 C58 N25 110.3(4) . . ?
N25 C59 C60 113.1(4) . . ?
N25 C59 C63 102.7(4) . . ?
N27 C59 N25 113.9(4) . . ?
N27 C59 C60 115.5(4) . . ?
N27 C59 C63 103.6(4) . . ?
C60 C59 C63 106.3(4) . . ?
C59 C60 H60A 110.9 . . ?
C59 C60 H60B 110.9 . . ?
H60A C60 H60B 108.9 . . ?
C61 C60 C59 104.2(5) . . ?
C61 C60 H60A 110.9 . . ?
C61 C60 H60B 110.9 . . ?
C60 C61 H61A 110.2 . . ?
C60 C61 H61B 110.2 . . ?
C60 C61 C62 107.3(7) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
C61 C62 C63 103.3(5) . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 H62A 111.1 . . ?
C63 C62 H62B 111.1 . . ?
N26 C63 N28 113.5(4) . . ?
N26 C63 C59 104.1(4) . . ?
N26 C63 C62 114.9(5) . . ?
N28 C63 C59 103.0(4) . . ?
N28 C63 C62 114.5(4) . . ?
C62 C63 C59 105.1(4) . . ?
O20 C64 N27 126.1(5) . . ?
O20 C64 N28 124.9(5) . . ?
N27 C64 N28 109.0(4) . . ?
N28 C65 H65A 108.8 . . ?
N28 C65 H65B 108.8 . . ?
N31 C65 N28 114.0(4) . . ?
N31 C65 H65A 108.8 . . ?
N31 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
N26 C66 H66A 108.5 . . ?
N26 C66 H66B 108.5 . . ?
N29 C66 N26 114.9(4) . . ?
N29 C66 H66A 108.5 . . ?
N29 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
O13 C67 N29 125.3(5) . . ?
O13 C67 N30 125.4(5) . . ?
N29 C67 N30 109.3(4) . . ?
N29 C68 N31 113.4(4) . . ?
N29 C68 C69 115.8(4) . . ?
N29 C68 C73 103.5(4) . . ?
N31 C68 C69 113.6(4) . . ?
N31 C68 C73 102.3(4) . . ?
C69 C68 C73 106.4(4) . . ?
C68 C69 H69C 110.9 . . ?
C68 C69 H69D 110.9 . . ?
C68 C69 H69A 111.0 . . ?
C68 C69 H69B 111.0 . . ?
C68 C69 C70 103.9(8) . . ?
C68 C69 C71 104.1(6) . . ?
H69C C69 H69D 109.0 . . ?
H69A C69 H69B 109.0 . . ?
C70 C69 H69A 111.0 . . ?
C70 C69 H69B 111.0 . . ?
C71 C69 H69C 110.9 . . ?
C71 C69 H69D 110.9 . . ?
H72C C72 H72D 109.2 . . ?
H72A C72 H72B 108.9 . . ?
C73 C72 H72C 111.2 . . ?
C73 C72 H72D 111.2 . . ?
C73 C72 H72A 110.8 . . ?
C73 C72 H72B 110.8 . . ?
C73 C72 C71 102.6(6) . . ?
C70 C72 H72A 110.8 . . ?
C70 C72 H72B 110.8 . . ?
C70 C72 C73 104.8(8) . . ?
C71 C72 H72C 111.2 . . ?
C71 C72 H72D 111.2 . . ?
N30 C73 C68 103.9(4) . . ?
N30 C73 C72 113.6(4) . . ?
N32 C73 N30 113.6(4) . . ?
N32 C73 C68 103.9(4) . . ?
N32 C73 C72 113.8(4) . . ?
C72 C73 C68 106.7(4) . . ?
O16 C74 N31 123.9(5) . . ?
O16 C74 N32 126.9(5) . . ?
N31 C74 N32 109.2(4) . . ?
N32 C75 H75A 108.8 . . ?
N32 C75 H75B 108.8 . . ?
N35 C75 N32 113.6(4) . . ?
N35 C75 H75A 108.8 . . ?
N35 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
N30 C76 N33 114.7(4) . . ?
N30 C76 H76A 108.6 . . ?
N30 C76 H76B 108.6 . . ?
N33 C76 H76A 108.6 . . ?
N33 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
O14 C77 N33 125.8(5) . . ?
O14 C77 N34 125.5(5) . . ?
N34 C77 N33 108.6(4) . . ?
N33 C78 N35 114.9(4) . . ?
N33 C78 C79 113.9(5) . . ?
N33 C78 C82 103.3(4) . . ?
N35 C78 C79 114.6(4) . . ?
N35 C78 C82 102.8(4) . . ?
C79 C78 C82 105.3(4) . . ?
C78 C79 H79A 111.0 . . ?
C78 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
C80 C79 C78 103.8(5) . . ?
C80 C79 H79A 111.0 . . ?
C80 C79 H79B 111.0 . . ?
C79 C80 H80A 111.2 . . ?
C79 C80 H80B 111.2 . . ?
C79 C80 C81 102.7(6) . . ?
H80A C80 H80B 109.1 . . ?
C81 C80 H80A 111.2 . . ?
C81 C80 H80B 111.2 . . ?
C80 C81 H81A 111.3 . . ?
C80 C81 H81B 111.3 . . ?
H81A C81 H81B 109.2 . . ?
C82 C81 C80 102.5(5) . . ?
C82 C81 H81A 111.3 . . ?
C82 C81 H81B 111.3 . . ?
N34 C82 C78 102.9(4) . . ?
N34 C82 C81 113.6(5) . . ?
N36 C82 N34 114.3(4) . . ?
N36 C82 C78 103.0(4) . . ?
N36 C82 C81 114.9(5) . . ?
C81 C82 C78 106.2(4) . . ?
O17 C83 N35 125.8(5) . . ?
O17 C83 N36 124.5(5) . . ?
N36 C83 N35 109.7(5) . . ?
N36 C84 H84A 108.8 . . ?
N36 C84 H84B 108.8 . . ?
N39 C84 N36 113.8(4) . . ?
N39 C84 H84A 108.8 . . ?
N39 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
N34 C85 N37 114.3(4) . . ?
N34 C85 H85A 108.7 . . ?
N34 C85 H85B 108.7 . . ?
N37 C85 H85A 108.7 . . ?
N37 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
O15 C86 N37 124.8(5) . . ?
O15 C86 N38 125.8(5) . . ?
N37 C86 N38 109.4(5) . . ?
N37 C87 C88 115.5(5) . . ?
N37 C87 C92 102.6(4) . . ?
N39 C87 N37 113.3(4) . . ?
N39 C87 C88 114.2(5) . . ?
N39 C87 C92 102.5(4) . . ?
C88 C87 C92 106.8(5) . . ?
C87 C88 H88C 111.1 . . ?
C87 C88 H88D 111.1 . . ?
C87 C88 H88A 111.0 . . ?
C87 C88 H88B 111.0 . . ?
C87 C88 C89 103.6(7) . . ?
C87 C88 C90 103.4(7) . . ?
H88C C88 H88D 109.0 . . ?
H88A C88 H88B 109.0 . . ?
C89 C88 H88A 111.0 . . ?
C89 C88 H88B 111.0 . . ?
C90 C88 H88C 111.1 . . ?
C90 C88 H88D 111.1 . . ?
H91C C91 H91D 109.0 . . ?
H91A C91 H91B 108.8 . . ?
C92 C91 H91C 111.0 . . ?
C92 C91 H91D 111.0 . . ?
C92 C91 H91A 110.8 . . ?
C92 C91 H91B 110.8 . . ?
C89 C91 H91A 110.8 . . ?
C89 C91 H91B 110.8 . . ?
C89 C91 C92 104.9(6) . . ?
C90 C91 H91C 111.0 . . ?
C90 C91 H91D 111.0 . . ?
C90 C91 C92 103.9(7) . . ?
N38 C92 C87 103.5(4) . . ?
N38 C92 C91 113.7(4) . . ?
N40 C92 N38 114.0(4) . . ?
N40 C92 C87 104.2(4) . . ?
N40 C92 C91 115.1(5) . . ?
C91 C92 C87 104.6(4) . . ?
O18 C93 N39 125.5(5) . . ?
O18 C93 N40 125.4(5) . . ?
N39 C93 N40 109.1(5) . . ?
N23 C94 H94A 108.9 . . ?
N23 C94 H94B 108.9 . . ?
N40 C94 N23 113.6(4) . . ?
N40 C94 H94A 108.9 . . ?
N40 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
N21 C95 H95A 108.7 . . ?
N21 C95 H95B 108.7 . . ?
N38 C95 N21 114.3(4) . . ?
N38 C95 H95A 108.7 . . ?
N38 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
C3 C5 H5A 109.8 . . ?
C3 C5 H5B 109.8 . . ?
C6 C5 C3 109.4(10) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C13 C15 C16 103.0(10) . . ?
C13 C15 H15A 111.2 . . ?
C13 C15 H15B 111.2 . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C41 C43 H43A 110.8 . . ?
C41 C43 H43B 110.8 . . ?
C44 C43 C41 104.8(8) . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C72 C70 C69 105.4(11) . . ?
C72 C70 H70A 110.7 . . ?
C72 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
C88 C89 H89A 110.9 . . ?
C88 C89 H89B 110.9 . . ?
C91 C89 C88 104.3(9) . . ?
C91 C89 H89A 110.9 . . ?
C91 C89 H89B 110.9 . . ?
H89A C89 H89B 108.9 . . ?
C3 C4 C6 104.9(8) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C6 C4 H4A 110.8 . . ?
C6 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
C13 C14 C16 102.1(8) . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C16 C14 H14A 111.3 . . ?
C16 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C41 C42 C44 109.8(12) . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C44 C42 H42A 109.7 . . ?
C44 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C69 C71 C72 101.4(7) . . ?
C69 C71 H71A 111.5 . . ?
C69 C71 H71B 111.5 . . ?
C72 C71 H71A 111.5 . . ?
C72 C71 H71B 111.5 . . ?
H71A C71 H71B 109.3 . . ?
C88 C90 H90A 110.6 . . ?
C88 C90 H90B 110.6 . . ?
C91 C90 C88 105.9(10) . . ?
C91 C90 H90A 110.6 . . ?
C91 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
O21 Cl1 O22 108.5(8) . . ?
O23 Cl1 O21 130.8(9) . . ?
O23 Cl1 O22 91.8(8) . . ?
O24 Cl1 O21 110.4(7) . . ?
O24 Cl1 O22 114.7(8) . . ?
O24 Cl1 O23 99.8(9) . . ?
O25 Cl2 O26 111.5(5) . . ?
O25 Cl2 O27 105.5(5) . . ?
O26 Cl2 O27 106.3(5) . . ?
O28 Cl2 O25 114.2(5) . . ?
O28 Cl2 O26 112.1(4) . . ?
O28 Cl2 O27 106.5(5) . . ?
O29 Cl3 O30 117.9(10) . . ?
O29 Cl3 O31 109.2(11) . . ?
O29 Cl3 O32 101.7(9) . . ?
O30 Cl3 O31 107.6(5) . . ?
O30 Cl3 O32 108.8(5) . . ?
O31 Cl3 O32 111.6(6) . . ?

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 O16 C74 N31 157.3(4) . . . . ?
Co1 O16 C74 N32 -24.3(9) . . . . ?
Co1 O17 C83 N35 22.2(10) . . . . ?
Co1 O17 C83 N36 -159.1(4) . . . . ?
Co2 O6 C8 N3 27.6(9) . . . . ?
Co2 O6 C8 N4 -153.4(5) . . . . ?
Co2 O10 C46 N19 154.5(4) . . . . ?
Co2 O10 C46 N20 -28.8(10) . . . . ?
Co2 O11 C49 N21 -152.6(4) . . . . ?
Co2 O11 C49 N22 31.0(9) . . . . ?
Co2 O12 C58 N25 -30.2(9) . . . . ?
Co2 O12 C58 N26 150.1(5) . . . . ?
Co3 O1 C1 N1 -156.5(5) . . . . ?
Co3 O1 C1 N2 25.3(10) . . . . ?
Co3 O2 C11 N5 -29.9(11) . . . . ?
Co3 O2 C11 N6 152.0(5) . . . . ?
N1 C2 C3 C5 -93.8(9) . . . . ?
N1 C2 C3 C4 -139.1(7) . . . . ?
N1 C2 C7 N2 3.9(5) . . . . ?
N1 C2 C7 N4 -115.2(4) . . . . ?
N1 C2 C7 C6 123.8(4) . . . . ?
N3 C2 C3 C5 132.3(8) . . . . ?
N3 C2 C3 C4 87.0(8) . . . . ?
N3 C2 C7 N2 122.1(4) . . . . ?
N3 C2 C7 N4 3.1(5) . . . . ?
N3 C2 C7 C6 -117.9(4) . . . . ?
N5 C12 C13 C15 -133.5(9) . . . . ?
N5 C12 C13 C14 -84.6(8) . . . . ?
N5 C12 C17 N6 -4.6(5) . . . . ?
N5 C12 C17 N8 -123.4(4) . . . . ?
N5 C12 C17 C16 115.9(5) . . . . ?
N7 C12 C13 C15 93.1(10) . . . . ?
N7 C12 C13 C14 141.9(8) . . . . ?
N7 C12 C17 N6 114.2(4) . . . . ?
N7 C12 C17 N8 -4.5(5) . . . . ?
N7 C12 C17 C16 -125.3(5) . . . . ?
N9 C22 C23 C24 -88.4(6) . . . . ?
N9 C22 C26 N10 1.2(5) . . . . ?
N9 C22 C26 N12 -117.0(4) . . . . ?
N9 C22 C26 C25 120.7(5) . . . . ?
N11 C22 C23 C24 137.3(5) . . . . ?
N11 C22 C26 N10 120.5(4) . . . . ?
N11 C22 C26 N12 2.3(5) . . . . ?
N11 C22 C26 C25 -120.0(5) . . . . ?
N13 C31 C32 C33 -87.6(5) . . . . ?
N13 C31 C35 N14 2.1(5) . . . . ?
N13 C31 C35 N16 -117.4(4) . . . . ?
N13 C31 C35 C34 120.5(4) . . . . ?
N15 C31 C32 C33 139.0(4) . . . . ?
N15 C31 C35 N14 120.9(4) . . . . ?
N15 C31 C35 N16 1.4(5) . . . . ?
N15 C31 C35 C34 -120.7(4) . . . . ?
N17 C40 C41 C43 -135.7(7) . . . . ?
N17 C40 C41 C42 -93.0(13) . . . . ?
N17 C40 C45 N18 -3.7(5) . . . . ?
N17 C40 C45 N20 -122.1(4) . . . . ?
N17 C40 C45 C44 117.7(5) . . . . ?
N19 C40 C41 C43 91.7(7) . . . . ?
N19 C40 C41 C42 134.4(13) . . . . ?
N19 C40 C45 N18 115.8(4) . . . . ?
N19 C40 C45 N20 -2.6(5) . . . . ?
N19 C40 C45 C44 -122.7(4) . . . . ?
N21 C50 C51 C52 -138.0(5) . . . . ?
N21 C50 C54 N22 0.7(5) . . . . ?
N21 C50 C54 N24 -118.3(4) . . . . ?
N21 C50 C54 C53 121.5(4) . . . . ?
N23 C50 C51 C52 89.4(6) . . . . ?
N23 C50 C54 N22 119.9(4) . . . . ?
N23 C50 C54 N24 0.8(5) . . . . ?
N23 C50 C54 C53 -119.4(4) . . . . ?
N25 C59 C60 C61 -90.5(7) . . . . ?
N25 C59 C63 N26 -1.5(5) . . . . ?
N25 C59 C63 N28 -120.2(4) . . . . ?
N25 C59 C63 C62 119.6(4) . . . . ?
N27 C59 C60 C61 135.8(6) . . . . ?
N27 C59 C63 N26 117.2(4) . . . . ?
N27 C59 C63 N28 -1.4(5) . . . . ?
N27 C59 C63 C62 -121.6(4) . . . . ?
N29 C68 C69 C70 -92.1(10) . . . . ?
N29 C68 C69 C71 -138.6(7) . . . . ?
N29 C68 C73 N30 0.1(5) . . . . ?
N29 C68 C73 N32 -119.0(4) . . . . ?
N29 C68 C73 C72 120.5(4) . . . . ?
N31 C68 C69 C70 134.1(10) . . . . ?
N31 C68 C69 C71 87.6(7) . . . . ?
N31 C68 C73 N30 118.1(4) . . . . ?
N31 C68 C73 N32 -0.9(5) . . . . ?
N31 C68 C73 C72 -121.5(4) . . . . ?
N33 C78 C79 C80 -87.1(6) . . . . ?
N33 C78 C82 N34 1.1(5) . . . . ?
N33 C78 C82 N36 -118.0(4) . . . . ?
N33 C78 C82 C81 120.8(5) . . . . ?
N35 C78 C79 C80 137.6(6) . . . . ?
N35 C78 C82 N34 121.0(4) . . . . ?
N35 C78 C82 N36 1.8(5) . . . . ?
N35 C78 C82 C81 -119.4(5) . . . . ?
N37 C87 C88 C89 -88.4(8) . . . . ?
N37 C87 C88 C90 -133.9(8) . . . . ?
N37 C87 C92 N38 0.2(5) . . . . ?
N37 C87 C92 N40 -119.3(4) . . . . ?
N37 C87 C92 C91 119.5(5) . . . . ?
N39 C87 C88 C89 137.6(8) . . . . ?
N39 C87 C88 C90 92.1(9) . . . . ?
N39 C87 C92 N38 117.9(4) . . . . ?
N39 C87 C92 N40 -1.6(5) . . . . ?
N39 C87 C92 C91 -122.8(4) . . . . ?
C1 N1 C2 N3 -115.7(5) . . . . ?
C1 N1 C2 C3 109.9(5) . . . . ?
C1 N1 C2 C7 -5.1(5) . . . . ?
C1 N1 C48 N18 100.0(6) . . . . ?
C1 N2 C7 N4 110.5(5) . . . . ?
C1 N2 C7 C2 -1.5(5) . . . . ?
C1 N2 C7 C6 -116.2(6) . . . . ?
C1 N2 C10 N5 -92.3(6) . . . . ?
C2 N1 C1 O1 -173.9(5) . . . . ?
C2 N1 C1 N2 4.5(6) . . . . ?
C2 N1 C48 N18 -88.8(6) . . . . ?
C2 N3 C8 O6 175.9(5) . . . . ?
C2 N3 C8 N4 -3.1(6) . . . . ?
C2 N3 C47 N20 90.7(6) . . . . ?
C2 C3 C5 C6 -37.5(12) . . . . ?
C2 C3 C4 C6 39.1(9) . . . . ?
C3 C2 C7 N2 -117.3(4) . . . . ?
C3 C2 C7 N4 123.6(4) . . . . ?
C3 C2 C7 C6 2.7(6) . . . . ?
C7 N2 C1 O1 176.7(5) . . . . ?
C7 N2 C1 N1 -1.7(6) . . . . ?
C7 N2 C10 N5 91.5(6) . . . . ?
C7 N4 C8 O6 -173.7(5) . . . . ?
C7 N4 C8 N3 5.3(6) . . . . ?
C7 N4 C9 N7 -87.0(6) . . . . ?
C7 C2 C3 C5 19.6(9) . . . . ?
C7 C2 C3 C4 -25.7(8) . . . . ?
C7 C6 C5 C3 39.0(12) . . . . ?
C7 C6 C4 C3 -37.2(10) . . . . ?
C8 N3 C2 N1 110.6(5) . . . . ?
C8 N3 C2 C3 -114.8(5) . . . . ?
C8 N3 C2 C7 -0.2(5) . . . . ?
C8 N3 C47 N20 -93.3(6) . . . . ?
C8 N4 C7 N2 -116.9(5) . . . . ?
C8 N4 C7 C2 -5.2(5) . . . . ?
C8 N4 C7 C6 110.1(5) . . . . ?
C8 N4 C9 N7 100.6(6) . . . . ?
C9 N4 C7 N2 69.9(6) . . . . ?
C9 N4 C7 C2 -178.3(4) . . . . ?
C9 N4 C7 C6 -63.1(7) . . . . ?
C9 N4 C8 O6 -0.4(8) . . . . ?
C9 N4 C8 N3 178.7(4) . . . . ?
C9 N7 C12 N5 -74.2(6) . . . . ?
C9 N7 C12 C13 59.1(7) . . . . ?
C9 N7 C12 C17 174.8(5) . . . . ?
C9 N7 C18 O7 3.8(8) . . . . ?
C9 N7 C18 N8 -174.2(5) . . . . ?
C10 N2 C1 O1 0.1(8) . . . . ?
C10 N2 C1 N1 -178.3(5) . . . . ?
C10 N2 C7 N4 -73.0(6) . . . . ?
C10 N2 C7 C2 175.0(5) . . . . ?
C10 N2 C7 C6 60.3(7) . . . . ?
C10 N5 C11 O2 2.9(9) . . . . ?
C10 N5 C11 N6 -178.8(5) . . . . ?
C10 N5 C12 N7 70.3(7) . . . . ?
C10 N5 C12 C13 -63.6(7) . . . . ?
C10 N5 C12 C17 -178.1(5) . . . . ?
C11 N5 C10 N2 91.3(6) . . . . ?
C11 N5 C12 N7 -108.7(5) . . . . ?
C11 N5 C12 C13 117.3(5) . . . . ?
C11 N5 C12 C17 2.8(6) . . . . ?
C11 N6 C17 N8 115.8(5) . . . . ?
C11 N6 C17 C12 5.2(6) . . . . ?
C11 N6 C17 C16 -109.2(6) . . . . ?
C11 N6 C20 N9 -101.0(6) . . . . ?
C12 N5 C10 N2 -87.7(6) . . . . ?
C12 N5 C11 O2 -178.0(5) . . . . ?
C12 N5 C11 N6 0.3(6) . . . . ?
C12 N7 C9 N4 91.2(6) . . . . ?
C12 N7 C18 O7 173.0(5) . . . . ?
C12 N7 C18 N8 -5.0(6) . . . . ?
C12 C13 C15 C16 36.4(13) . . . . ?
C12 C13 C14 C16 -40.6(10) . . . . ?
C13 C12 C17 N6 -124.1(5) . . . . ?
C13 C12 C17 N8 117.1(5) . . . . ?
C13 C12 C17 C16 -3.7(6) . . . . ?
C17 N6 C11 O2 174.7(5) . . . . ?
C17 N6 C11 N5 -3.7(6) . . . . ?
C17 N6 C20 N9 88.0(6) . . . . ?
C17 N8 C18 O7 -176.3(5) . . . . ?
C17 N8 C18 N7 1.7(6) . . . . ?
C17 N8 C19 N11 -88.7(6) . . . . ?
C17 C12 C13 C15 -21.1(10) . . . . ?
C17 C12 C13 C14 27.7(8) . . . . ?
C17 C16 C15 C13 -38.9(13) . . . . ?
C17 C16 C14 C13 39.1(10) . . . . ?
C18 N7 C9 N4 -101.1(6) . . . . ?
C18 N7 C12 N5 117.0(5) . . . . ?
C18 N7 C12 C13 -109.7(6) . . . . ?
C18 N7 C12 C17 6.0(6) . . . . ?
C18 N8 C17 N6 -108.8(5) . . . . ?
C18 N8 C17 C12 1.9(6) . . . . ?
C18 N8 C17 C16 116.4(5) . . . . ?
C18 N8 C19 N11 92.0(6) . . . . ?
C19 N8 C17 N6 71.9(7) . . . . ?
C19 N8 C17 C12 -177.4(5) . . . . ?
C19 N8 C17 C16 -63.0(7) . . . . ?
C19 N8 C18 O7 3.1(8) . . . . ?
C19 N8 C18 N7 -178.9(4) . . . . ?
C19 N11 C22 N9 -71.7(7) . . . . ?
C19 N11 C22 C23 62.1(7) . . . . ?
C19 N11 C22 C26 177.0(5) . . . . ?
C19 N11 C27 O8 -0.1(8) . . . . ?
C19 N11 C27 N12 179.0(5) . . . . ?
C20 N6 C11 O2 2.5(8) . . . . ?
C20 N6 C11 N5 -175.9(4) . . . . ?
C20 N6 C17 N8 -72.5(7) . . . . ?
C20 N6 C17 C12 176.9(5) . . . . ?
C20 N6 C17 C16 62.5(7) . . . . ?
C20 N9 C21 O3 0.2(8) . . . . ?
C20 N9 C21 N10 178.2(4) . . . . ?
C20 N9 C22 N11 71.4(6) . . . . ?
C20 N9 C22 C23 -63.5(7) . . . . ?
C20 N9 C22 C26 -177.1(4) . . . . ?
C21 N9 C20 N6 99.6(6) . . . . ?
C21 N9 C22 N11 -114.6(5) . . . . ?
C21 N9 C22 C23 110.4(5) . . . . ?
C21 N9 C22 C26 -3.2(5) . . . . ?
C21 N10 C26 N12 111.3(5) . . . . ?
C21 N10 C26 C22 1.1(5) . . . . ?
C21 N10 C26 C25 -113.6(5) . . . . ?
C21 N10 C29 N13 -95.5(6) . . . . ?
C22 N9 C20 N6 -87.0(6) . . . . ?
C22 N9 C21 O3 -174.0(5) . . . . ?
C22 N9 C21 N10 4.0(6) . . . . ?
C22 N11 C19 N8 88.6(6) . . . . ?
C22 N11 C27 O8 175.0(5) . . . . ?
C22 N11 C27 N12 -5.9(6) . . . . ?
C22 C23 C24 C25 -40.0(6) . . . . ?
C23 C22 C26 N10 -117.8(5) . . . . ?
C23 C22 C26 N12 124.0(5) . . . . ?
C23 C22 C26 C25 1.8(6) . . . . ?
C23 C24 C25 C26 41.1(6) . . . . ?
C24 C25 C26 N10 86.2(6) . . . . ?
C24 C25 C26 N12 -139.8(5) . . . . ?
C24 C25 C26 C22 -26.3(6) . . . . ?
C26 N10 C21 O3 174.9(5) . . . . ?
C26 N10 C21 N9 -3.1(6) . . . . ?
C26 N10 C29 N13 88.4(6) . . . . ?
C26 N12 C27 O8 -173.2(5) . . . . ?
C26 N12 C27 N11 7.6(6) . . . . ?
C26 N12 C28 N15 -90.0(6) . . . . ?
C26 C22 C23 C24 23.7(6) . . . . ?
C27 N11 C19 N8 -96.9(6) . . . . ?
C27 N11 C22 N9 113.4(5) . . . . ?
C27 N11 C22 C23 -112.8(6) . . . . ?
C27 N11 C22 C26 2.1(6) . . . . ?
C27 N12 C26 N10 -116.4(5) . . . . ?
C27 N12 C26 C22 -6.0(5) . . . . ?
C27 N12 C26 C25 109.7(5) . . . . ?
C27 N12 C28 N15 101.1(5) . . . . ?
C28 N12 C26 N10 73.9(6) . . . . ?
C28 N12 C26 C22 -175.8(4) . . . . ?
C28 N12 C26 C25 -60.0(7) . . . . ?
C28 N12 C27 O8 -3.1(8) . . . . ?
C28 N12 C27 N11 177.8(4) . . . . ?
C28 N15 C31 N13 -72.2(6) . . . . ?
C28 N15 C31 C32 60.6(6) . . . . ?
C28 N15 C31 C35 176.9(4) . . . . ?
C28 N15 C36 O9 -2.2(8) . . . . ?
C28 N15 C36 N16 -179.0(4) . . . . ?
C29 N10 C21 O3 -1.7(8) . . . . ?
C29 N10 C21 N9 -179.7(4) . . . . ?
C29 N10 C26 N12 -72.2(6) . . . . ?
C29 N10 C26 C22 177.6(4) . . . . ?
C29 N10 C26 C25 62.9(6) . . . . ?
C29 N13 C30 O4 1.8(8) . . . . ?
C29 N13 C30 N14 179.2(4) . . . . ?
C29 N13 C31 N15 70.8(6) . . . . ?
C29 N13 C31 C32 -63.2(6) . . . . ?
C29 N13 C31 C35 -178.5(4) . . . . ?
C30 N13 C29 N10 98.9(6) . . . . ?
C30 N13 C31 N15 -115.1(5) . . . . ?
C30 N13 C31 C32 111.0(5) . . . . ?
C30 N13 C31 C35 -4.3(5) . . . . ?
C30 N14 C35 N16 112.3(5) . . . . ?
C30 N14 C35 C31 0.5(5) . . . . ?
C30 N14 C35 C34 -112.1(5) . . . . ?
C30 N14 C38 N17 -95.6(6) . . . . ?
C31 N13 C29 N10 -87.5(6) . . . . ?
C31 N13 C30 O4 -172.6(5) . . . . ?
C31 N13 C30 N14 4.8(6) . . . . ?
C31 N15 C28 N12 89.2(6) . . . . ?
C31 N15 C36 O9 174.1(5) . . . . ?
C31 N15 C36 N16 -2.8(6) . . . . ?
C31 C32 C33 C34 -42.5(5) . . . . ?
C32 C31 C35 N14 -117.2(4) . . . . ?
C32 C31 C35 N16 123.3(4) . . . . ?
C32 C31 C35 C34 1.1(5) . . . . ?
C32 C33 C34 C35 43.6(6) . . . . ?
C33 C34 C35 N14 84.4(5) . . . . ?
C33 C34 C35 N16 -140.9(5) . . . . ?
C33 C34 C35 C31 -27.3(5) . . . . ?
C35 N14 C30 O4 174.1(5) . . . . ?
C35 N14 C30 N13 -3.3(6) . . . . ?
C35 N14 C38 N17 87.2(6) . . . . ?
C35 N16 C36 O9 -173.1(5) . . . . ?
C35 N16 C36 N15 3.8(6) . . . . ?
C35 N16 C37 N19 -89.8(6) . . . . ?
C35 C31 C32 C33 25.2(5) . . . . ?
C36 N15 C28 N12 -95.1(6) . . . . ?
C36 N15 C31 N13 111.6(5) . . . . ?
C36 N15 C31 C32 -115.5(5) . . . . ?
C36 N15 C31 C35 0.7(5) . . . . ?
C36 N16 C35 N14 -114.8(5) . . . . ?
C36 N16 C35 C31 -3.2(5) . . . . ?
C36 N16 C35 C34 111.1(5) . . . . ?
C36 N16 C37 N19 98.9(6) . . . . ?
C37 N16 C35 N14 73.2(6) . . . . ?
C37 N16 C35 C31 -175.2(4) . . . . ?
C37 N16 C35 C34 -60.8(7) . . . . ?
C37 N16 C36 O9 -0.6(8) . . . . ?
C37 N16 C36 N15 176.2(4) . . . . ?
C37 N19 C40 N17 -68.2(6) . . . . ?
C37 N19 C40 C41 64.4(6) . . . . ?
C37 N19 C40 C45 179.6(4) . . . . ?
C37 N19 C46 O10 -1.9(8) . . . . ?
C37 N19 C46 N20 -179.1(4) . . . . ?
C38 N14 C30 O4 -3.5(8) . . . . ?
C38 N14 C30 N13 179.2(4) . . . . ?
C38 N14 C35 N16 -70.2(6) . . . . ?
C38 N14 C35 C31 178.1(4) . . . . ?
C38 N14 C35 C34 65.4(6) . . . . ?
C38 N17 C39 O5 0.0(8) . . . . ?
C38 N17 C39 N18 177.6(4) . . . . ?
C38 N17 C40 N19 72.9(6) . . . . ?
C38 N17 C40 C41 -59.4(7) . . . . ?
C38 N17 C40 C45 -174.2(4) . . . . ?
C39 N17 C38 N14 93.5(6) . . . . ?
C39 N17 C40 N19 -111.6(5) . . . . ?
C39 N17 C40 C41 116.1(5) . . . . ?
C39 N17 C40 C45 1.3(5) . . . . ?
C39 N18 C45 N20 114.5(5) . . . . ?
C39 N18 C45 C40 5.3(6) . . . . ?
C39 N18 C45 C44 -109.2(6) . . . . ?
C39 N18 C48 N1 -99.6(6) . . . . ?
C40 N17 C38 N14 -91.4(6) . . . . ?
C40 N17 C39 O5 -175.7(5) . . . . ?
C40 N17 C39 N18 1.9(6) . . . . ?
C40 N19 C37 N16 84.9(6) . . . . ?
C40 N19 C46 O10 174.5(5) . . . . ?
C40 N19 C46 N20 -2.7(6) . . . . ?
C40 C41 C43 C44 41.8(10) . . . . ?
C40 C41 C42 C44 -31(2) . . . . ?
C41 C40 C45 N18 -124.1(4) . . . . ?
C41 C40 C45 N20 117.5(4) . . . . ?
C41 C40 C45 C44 -2.6(6) . . . . ?
C45 N18 C39 O5 172.9(5) . . . . ?
C45 N18 C39 N17 -4.7(6) . . . . ?
C45 N18 C48 N1 89.4(6) . . . . ?
C45 N20 C46 O10 -176.3(5) . . . . ?
C45 N20 C46 N19 0.8(6) . . . . ?
C45 N20 C47 N3 -89.3(6) . . . . ?
C45 C40 C41 C43 -22.6(7) . . . . ?
C45 C40 C41 C42 20.1(13) . . . . ?
C45 C44 C43 C41 -44.5(10) . . . . ?
C45 C44 C42 C41 30(2) . . . . ?
C46 N19 C37 N16 -99.2(6) . . . . ?
C46 N19 C40 N17 115.5(5) . . . . ?
C46 N19 C40 C41 -111.9(5) . . . . ?
C46 N19 C40 C45 3.3(5) . . . . ?
C46 N20 C45 N18 -108.7(5) . . . . ?
C46 N20 C45 C40 1.2(5) . . . . ?
C46 N20 C45 C44 114.6(5) . . . . ?
C46 N20 C47 N3 91.9(6) . . . . ?
C47 N3 C2 N1 -73.0(6) . . . . ?
C47 N3 C2 C3 61.6(7) . . . . ?
C47 N3 C2 C7 176.2(4) . . . . ?
C47 N3 C8 O6 -0.5(8) . . . . ?
C47 N3 C8 N4 -179.6(4) . . . . ?
C47 N20 C45 N18 72.4(6) . . . . ?
C47 N20 C45 C40 -177.7(4) . . . . ?
C47 N20 C45 C44 -64.3(7) . . . . ?
C47 N20 C46 O10 2.6(8) . . . . ?
C47 N20 C46 N19 179.7(4) . . . . ?
C48 N1 C1 O1 -1.6(8) . . . . ?
C48 N1 C1 N2 176.8(4) . . . . ?
C48 N1 C2 N3 72.3(6) . . . . ?
C48 N1 C2 C3 -62.1(7) . . . . ?
C48 N1 C2 C7 -177.2(4) . . . . ?
C48 N18 C39 O5 0.9(8) . . . . ?
C48 N18 C39 N17 -176.7(4) . . . . ?
C48 N18 C45 N20 -73.8(6) . . . . ?
C48 N18 C45 C40 176.9(5) . . . . ?
C48 N18 C45 C44 62.5(7) . . . . ?
C49 N21 C50 N23 -114.9(5) . . . . ?
C49 N21 C50 C51 113.0(5) . . . . ?
C49 N21 C50 C54 -2.9(5) . . . . ?
C49 N21 C95 N38 97.1(6) . . . . ?
C49 N22 C54 N24 112.0(5) . . . . ?
C49 N22 C54 C50 1.7(5) . . . . ?
C49 N22 C54 C53 -113.1(5) . . . . ?
C49 N22 C57 N25 -92.6(6) . . . . ?
C50 N21 C49 O11 -172.8(4) . . . . ?
C50 N21 C49 N22 4.2(6) . . . . ?
C50 N21 C95 N38 -88.5(6) . . . . ?
C50 N23 C55 O19 177.3(5) . . . . ?
C50 N23 C55 N24 -1.8(6) . . . . ?
C50 N23 C94 N40 88.2(6) . . . . ?
C50 C51 C52 C53 38.8(6) . . . . ?
C51 C50 C54 N22 -120.9(4) . . . . ?
C51 C50 C54 N24 120.1(4) . . . . ?
C51 C50 C54 C53 -0.1(5) . . . . ?
C51 C52 C53 C54 -38.7(6) . . . . ?
C52 C53 C54 N22 136.6(5) . . . . ?
C52 C53 C54 N24 -88.5(6) . . . . ?
C52 C53 C54 C50 23.6(6) . . . . ?
C54 N22 C49 O11 173.1(5) . . . . ?
C54 N22 C49 N21 -3.7(6) . . . . ?
C54 N22 C57 N25 92.1(6) . . . . ?
C54 N24 C55 O19 -176.7(5) . . . . ?
C54 N24 C55 N23 2.5(6) . . . . ?
C54 N24 C56 N27 -87.9(6) . . . . ?
C54 C50 C51 C52 -23.8(6) . . . . ?
C55 N23 C50 N21 112.4(5) . . . . ?
C55 N23 C50 C51 -114.5(5) . . . . ?
C55 N23 C50 C54 0.5(5) . . . . ?
C55 N23 C94 N40 -94.2(6) . . . . ?
C55 N24 C54 N22 -112.7(5) . . . . ?
C55 N24 C54 C50 -2.0(5) . . . . ?
C55 N24 C54 C53 112.3(5) . . . . ?
C55 N24 C56 N27 93.2(6) . . . . ?
C56 N24 C54 N22 68.4(6) . . . . ?
C56 N24 C54 C50 179.0(4) . . . . ?
C56 N24 C54 C53 -66.7(6) . . . . ?
C56 N24 C55 O19 2.3(8) . . . . ?
C56 N24 C55 N23 -178.6(4) . . . . ?
C56 N27 C59 N25 -73.8(6) . . . . ?
C56 N27 C59 C60 59.6(6) . . . . ?
C56 N27 C59 C63 175.4(4) . . . . ?
C56 N27 C64 O20 3.2(8) . . . . ?
C56 N27 C64 N28 -176.9(4) . . . . ?
C57 N22 C49 O11 -2.7(8) . . . . ?
C57 N22 C49 N21 -179.5(4) . . . . ?
C57 N22 C54 N24 -72.2(6) . . . . ?
C57 N22 C54 C50 177.4(4) . . . . ?
C57 N22 C54 C53 62.7(6) . . . . ?
C57 N25 C58 O12 2.4(8) . . . . ?
C57 N25 C58 N26 -177.9(4) . . . . ?
C57 N25 C59 N27 68.4(6) . . . . ?
C57 N25 C59 C60 -66.1(6) . . . . ?
C57 N25 C59 C63 179.7(4) . . . . ?
C58 N25 C57 N22 92.2(6) . . . . ?
C58 N25 C59 N27 -111.5(5) . . . . ?
C58 N25 C59 C60 114.0(5) . . . . ?
C58 N25 C59 C63 -0.2(5) . . . . ?
C58 N26 C63 N28 114.0(5) . . . . ?
C58 N26 C63 C59 2.8(5) . . . . ?
C58 N26 C63 C62 -111.6(5) . . . . ?
C58 N26 C66 N29 -102.2(5) . . . . ?
C59 N25 C57 N22 -87.6(6) . . . . ?
C59 N25 C58 O12 -177.7(5) . . . . ?
C59 N25 C58 N26 2.0(6) . . . . ?
C59 N27 C56 N24 93.6(6) . . . . ?
C59 N27 C64 O20 174.3(5) . . . . ?
C59 N27 C64 N28 -5.8(6) . . . . ?
C59 C60 C61 C62 -36.4(8) . . . . ?
C60 C59 C63 N26 -120.6(4) . . . . ?
C60 C59 C63 N28 120.7(4) . . . . ?
C60 C59 C63 C62 0.6(5) . . . . ?
C60 C61 C62 C63 36.7(9) . . . . ?
C61 C62 C63 N26 92.3(7) . . . . ?
C61 C62 C63 N28 -133.8(6) . . . . ?
C61 C62 C63 C59 -21.5(7) . . . . ?
C63 N26 C58 O12 176.6(5) . . . . ?
C63 N26 C58 N25 -3.1(6) . . . . ?
C63 N26 C66 N29 83.4(6) . . . . ?
C63 N28 C64 O20 -175.4(5) . . . . ?
C63 N28 C64 N27 4.7(6) . . . . ?
C63 N28 C65 N31 -90.7(6) . . . . ?
C63 C59 C60 C61 21.5(7) . . . . ?
C64 N27 C56 N24 -96.3(6) . . . . ?
C64 N27 C59 N25 115.2(5) . . . . ?
C64 N27 C59 C60 -111.4(5) . . . . ?
C64 N27 C59 C63 4.4(5) . . . . ?
C64 N28 C63 N26 -113.8(5) . . . . ?
C64 N28 C63 C59 -1.8(5) . . . . ?
C64 N28 C63 C62 111.7(5) . . . . ?
C64 N28 C65 N31 101.1(5) . . . . ?
C65 N28 C63 N26 77.0(6) . . . . ?
C65 N28 C63 C59 -171.1(4) . . . . ?
C65 N28 C63 C62 -57.6(7) . . . . ?
C65 N28 C64 O20 -5.7(8) . . . . ?
C65 N28 C64 N27 174.4(4) . . . . ?
C65 N31 C68 N29 -72.0(6) . . . . ?
C65 N31 C68 C69 62.8(6) . . . . ?
C65 N31 C68 C73 177.2(4) . . . . ?
C65 N31 C74 O16 0.7(8) . . . . ?
C65 N31 C74 N32 -177.9(4) . . . . ?
C66 N26 C58 O12 1.5(8) . . . . ?
C66 N26 C58 N25 -178.2(4) . . . . ?
C66 N26 C63 N28 -71.0(6) . . . . ?
C66 N26 C63 C59 177.8(4) . . . . ?
C66 N26 C63 C62 63.4(6) . . . . ?
C66 N29 C67 O13 -3.6(8) . . . . ?
C66 N29 C67 N30 174.5(4) . . . . ?
C66 N29 C68 N31 77.4(6) . . . . ?
C66 N29 C68 C69 -56.5(6) . . . . ?
C66 N29 C68 C73 -172.5(4) . . . . ?
C67 N29 C66 N26 100.8(5) . . . . ?
C67 N29 C68 N31 -112.3(5) . . . . ?
C67 N29 C68 C69 113.8(5) . . . . ?
C67 N29 C68 C73 -2.2(5) . . . . ?
C67 N30 C73 N32 114.2(5) . . . . ?
C67 N30 C73 C68 2.1(5) . . . . ?
C67 N30 C73 C72 -113.6(5) . . . . ?
C67 N30 C76 N33 -93.4(6) . . . . ?
C68 N29 C66 N26 -89.8(6) . . . . ?
C68 N29 C67 O13 -174.5(5) . . . . ?
C68 N29 C67 N30 3.6(6) . . . . ?
C68 N31 C65 N28 84.9(6) . . . . ?
C68 N31 C74 O16 175.5(4) . . . . ?
C68 N31 C74 N32 -3.1(6) . . . . ?
C68 C69 C70 C72 -35.4(15) . . . . ?
C68 C69 C71 C72 40.8(8) . . . . ?
C69 C68 C73 N30 -122.4(4) . . . . ?
C69 C68 C73 N32 118.5(4) . . . . ?
C69 C68 C73 C72 -2.0(6) . . . . ?
C73 N30 C67 O13 174.6(5) . . . . ?
C73 N30 C67 N29 -3.5(5) . . . . ?
C73 N30 C76 N33 92.5(6) . . . . ?
C73 N32 C74 O16 -176.2(5) . . . . ?
C73 N32 C74 N31 2.4(6) . . . . ?
C73 N32 C75 N35 -89.3(6) . . . . ?
C73 C68 C69 C70 22.3(11) . . . . ?
C73 C68 C69 C71 -24.3(7) . . . . ?
C73 C72 C70 C69 34.1(15) . . . . ?
C73 C72 C71 C69 -41.5(8) . . . . ?
C74 N31 C65 N28 -100.9(5) . . . . ?
C74 N31 C68 N29 113.2(5) . . . . ?
C74 N31 C68 C69 -111.9(5) . . . . ?
C74 N31 C68 C73 2.4(5) . . . . ?
C74 N32 C73 N30 -113.0(5) . . . . ?
C74 N32 C73 C68 -0.8(5) . . . . ?
C74 N32 C73 C72 114.8(5) . . . . ?
C74 N32 C75 N35 91.2(6) . . . . ?
C75 N32 C73 N30 67.5(6) . . . . ?
C75 N32 C73 C68 179.7(4) . . . . ?
C75 N32 C73 C72 -64.7(6) . . . . ?
C75 N32 C74 O16 3.3(8) . . . . ?
C75 N32 C74 N31 -178.1(4) . . . . ?
C75 N35 C78 N33 -70.2(6) . . . . ?
C75 N35 C78 C79 64.6(6) . . . . ?
C75 N35 C78 C82 178.3(4) . . . . ?
C75 N35 C83 O17 -2.3(8) . . . . ?
C75 N35 C83 N36 178.8(4) . . . . ?
C76 N30 C67 O13 -0.4(8) . . . . ?
C76 N30 C67 N29 -178.5(4) . . . . ?
C76 N30 C73 N32 -71.0(6) . . . . ?
C76 N30 C73 C68 176.8(4) . . . . ?
C76 N30 C73 C72 61.2(6) . . . . ?
C76 N33 C77 O14 7.1(8) . . . . ?
C76 N33 C77 N34 -176.4(4) . . . . ?
C76 N33 C78 N35 65.5(6) . . . . ?
C76 N33 C78 C79 -69.7(6) . . . . ?
C76 N33 C78 C82 176.6(4) . . . . ?
C77 N33 C76 N30 91.9(6) . . . . ?
C77 N33 C78 N35 -113.3(5) . . . . ?
C77 N33 C78 C79 111.5(5) . . . . ?
C77 N33 C78 C82 -2.2(5) . . . . ?
C77 N34 C82 N36 111.1(5) . . . . ?
C77 N34 C82 C78 0.2(5) . . . . ?
C77 N34 C82 C81 -114.2(5) . . . . ?
C77 N34 C85 N37 -97.9(6) . . . . ?
C78 N33 C76 N30 -86.8(6) . . . . ?
C78 N33 C77 O14 -174.1(5) . . . . ?
C78 N33 C77 N34 2.4(6) . . . . ?
C78 N35 C75 N32 92.5(6) . . . . ?
C78 N35 C83 O17 174.9(5) . . . . ?
C78 N35 C83 N36 -3.9(6) . . . . ?
C78 C79 C80 C81 -42.3(7) . . . . ?
C79 C78 C82 N34 -118.7(5) . . . . ?
C79 C78 C82 N36 122.2(5) . . . . ?
C79 C78 C82 C81 1.0(6) . . . . ?
C79 C80 C81 C82 42.5(7) . . . . ?
C80 C81 C82 N34 85.9(6) . . . . ?
C80 C81 C82 N36 -139.7(5) . . . . ?
C80 C81 C82 C78 -26.5(6) . . . . ?
C82 N34 C77 O14 175.0(5) . . . . ?
C82 N34 C77 N33 -1.5(6) . . . . ?
C82 N34 C85 N37 86.0(6) . . . . ?
C82 N36 C83 O17 -173.6(5) . . . . ?
C82 N36 C83 N35 5.3(6) . . . . ?
C82 N36 C84 N39 -87.9(6) . . . . ?
C82 C78 C79 C80 25.4(6) . . . . ?
C83 N35 C75 N32 -90.6(6) . . . . ?
C83 N35 C78 N33 112.6(5) . . . . ?
C83 N35 C78 C79 -112.6(5) . . . . ?
C83 N35 C78 C82 1.1(5) . . . . ?
C83 N36 C82 N34 -115.3(5) . . . . ?
C83 N36 C82 C78 -4.3(5) . . . . ?
C83 N36 C82 C81 110.7(5) . . . . ?
C83 N36 C84 N39 102.4(6) . . . . ?
C84 N36 C82 N34 74.2(6) . . . . ?
C84 N36 C82 C78 -174.9(4) . . . . ?
C84 N36 C82 C81 -59.9(7) . . . . ?
C84 N36 C83 O17 -2.7(8) . . . . ?
C84 N36 C83 N35 176.1(4) . . . . ?
C84 N39 C87 N37 -73.8(6) . . . . ?
C84 N39 C87 C88 61.2(7) . . . . ?
C84 N39 C87 C92 176.4(4) . . . . ?
C84 N39 C93 O18 1.2(8) . . . . ?
C84 N39 C93 N40 -177.4(4) . . . . ?
C85 N34 C77 O14 -1.6(8) . . . . ?
C85 N34 C77 N33 -178.1(4) . . . . ?
C85 N34 C82 N36 -72.5(6) . . . . ?
C85 N34 C82 C78 176.6(5) . . . . ?
C85 N34 C82 C81 62.2(7) . . . . ?
C85 N37 C86 O15 -1.9(8) . . . . ?
C85 N37 C86 N38 177.6(5) . . . . ?
C85 N37 C87 N39 75.1(6) . . . . ?
C85 N37 C87 C88 -59.3(7) . . . . ?
C85 N37 C87 C92 -175.2(5) . . . . ?
C86 N37 C85 N34 100.4(6) . . . . ?
C86 N37 C87 N39 -113.2(5) . . . . ?
C86 N37 C87 C88 112.4(5) . . . . ?
C86 N37 C87 C92 -3.4(6) . . . . ?
C86 N38 C92 N40 115.6(5) . . . . ?
C86 N38 C92 C87 3.1(6) . . . . ?
C86 N38 C92 C91 -109.8(5) . . . . ?
C86 N38 C95 N21 -100.2(6) . . . . ?
C87 N37 C85 N34 -88.7(6) . . . . ?
C87 N37 C86 O15 -173.9(5) . . . . ?
C87 N37 C86 N38 5.6(6) . . . . ?
C87 N39 C84 N36 87.1(6) . . . . ?
C87 N39 C93 O18 174.5(5) . . . . ?
C87 N39 C93 N40 -4.0(6) . . . . ?
C87 C88 C89 C91 -39.0(10) . . . . ?
C87 C88 C90 C91 37.5(12) . . . . ?
C88 C87 C92 N38 -121.7(5) . . . . ?
C88 C87 C92 N40 118.8(5) . . . . ?
C88 C87 C92 C91 -2.4(6) . . . . ?
C92 N38 C86 O15 174.1(5) . . . . ?
C92 N38 C86 N37 -5.4(6) . . . . ?
C92 N38 C95 N21 88.2(6) . . . . ?
C92 N40 C93 O18 -175.7(5) . . . . ?
C92 N40 C93 N39 2.8(6) . . . . ?
C92 N40 C94 N23 -90.6(6) . . . . ?
C92 C87 C88 C89 25.0(8) . . . . ?
C92 C87 C88 C90 -20.5(9) . . . . ?
C92 C91 C89 C88 37.8(10) . . . . ?
C92 C91 C90 C88 -39.1(12) . . . . ?
C93 N39 C84 N36 -100.5(6) . . . . ?
C93 N39 C87 N37 113.3(5) . . . . ?
C93 N39 C87 C88 -111.7(5) . . . . ?
C93 N39 C87 C92 3.4(5) . . . . ?
C93 N40 C92 N38 -112.8(5) . . . . ?
C93 N40 C92 C87 -0.7(5) . . . . ?
C93 N40 C92 C91 113.3(5) . . . . ?
C93 N40 C94 N23 97.2(6) . . . . ?
C94 N23 C50 N21 -69.8(6) . . . . ?
C94 N23 C50 C51 63.3(7) . . . . ?
C94 N23 C50 C54 178.3(5) . . . . ?
C94 N23 C55 O19 -0.6(8) . . . . ?
C94 N23 C55 N24 -179.7(4) . . . . ?
C94 N40 C92 N38 74.2(6) . . . . ?
C94 N40 C92 C87 -173.6(4) . . . . ?
C94 N40 C92 C91 -59.7(7) . . . . ?
C94 N40 C93 O18 -2.6(8) . . . . ?
C94 N40 C93 N39 176.0(4) . . . . ?
C95 N21 C49 O11 2.3(8) . . . . ?
C95 N21 C49 N22 179.3(4) . . . . ?
C95 N21 C50 N23 70.1(6) . . . . ?
C95 N21 C50 C51 -61.9(7) . . . . ?
C95 N21 C50 C54 -177.9(4) . . . . ?
C95 N38 C86 O15 1.5(8) . . . . ?
C95 N38 C86 N37 -178.0(5) . . . . ?
C95 N38 C92 N40 -72.0(6) . . . . ?
C95 N38 C92 C87 175.5(5) . . . . ?
C95 N38 C92 C91 62.5(7) . . . . ?
C5 C6 C7 N2 88.9(9) . . . . ?
C5 C6 C7 N4 -138.0(9) . . . . ?
C5 C6 C7 C2 -24.1(9) . . . . ?
C15 C16 C17 N6 138.1(9) . . . . ?
C15 C16 C17 N8 -87.2(10) . . . . ?
C15 C16 C17 C12 25.5(10) . . . . ?
C43 C44 C45 N18 141.7(7) . . . . ?
C43 C44 C45 N20 -82.2(8) . . . . ?
C43 C44 C45 C40 28.9(8) . . . . ?
C70 C72 C73 N30 94.0(11) . . . . ?
C70 C72 C73 N32 -133.9(11) . . . . ?
C70 C72 C73 C68 -20.0(12) . . . . ?
C89 C91 C92 N38 90.5(8) . . . . ?
C89 C91 C92 N40 -135.4(8) . . . . ?
C89 C91 C92 C87 -21.7(8) . . . . ?
C4 C6 C7 N2 133.6(7) . . . . ?
C4 C6 C7 N4 -93.4(8) . . . . ?
C4 C6 C7 C2 20.5(8) . . . . ?
C14 C16 C17 N6 90.9(8) . . . . ?
C14 C16 C17 N8 -134.5(8) . . . . ?
C14 C16 C17 C12 -21.8(8) . . . . ?
C42 C44 C45 N18 97.2(13) . . . . ?
C42 C44 C45 N20 -126.7(13) . . . . ?
C42 C44 C45 C40 -15.6(13) . . . . ?
C71 C72 C73 N30 141.2(6) . . . . ?
C71 C72 C73 N32 -86.7(7) . . . . ?
C71 C72 C73 C68 27.3(7) . . . . ?
C90 C91 C92 N38 137.4(9) . . . . ?
C90 C91 C92 N40 -88.6(10) . . . . ?
C90 C91 C92 C87 25.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
