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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gka26a
_database_code_depnum_ccdc_archive 'CCDC 1011574'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_audit_creation_date             2014-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C112 H92 Cl2 Fe2 N20 Zn2, 6(F6 P), C4 H8 O2, 2(O)'
_chemical_formula_sum            'C116 H100 Cl2 F36 Fe2 N20 O4 P6 Zn2'
_chemical_formula_weight         3021.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H51N10Cl1P3F18Fe1Zn1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   12.8625(5)
_cell_length_b                   14.2812(7)
_cell_length_c                   18.9563(9)
_cell_angle_alpha                76.066(4)
_cell_angle_beta                 83.142(4)
_cell_angle_gamma                82.373(4)
_cell_volume                     3335.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8973
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.8154
_cell_measurement_theta_min      3.2007
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.120
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.1988
_exptl_crystal_size_mid          0.0519
_exptl_crystal_size_min          0.0309
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33723
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.982
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -120.00    6.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -19.0000   60.0000 126

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -78.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813 -135.0000   83.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   36.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813   37.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   80.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  -99.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   49.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813 -125.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   45.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813 -134.0000  -96.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   96.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813 -125.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega -128.00 -100.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  108.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00  109.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   84.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00   65.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   89.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega   54.00  161.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801   15.0000  -90.0000 107

#__ type_ start__ end____ width___ exp.time_
 15 omega   66.00   93.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   62.00  117.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega  141.00  169.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  116.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 19 omega   34.00   84.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 20 omega   33.00   91.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega  124.00  178.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801   61.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 23 omega  112.00  165.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801  125.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 24 omega  -69.00   -6.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -77.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
 25 omega -118.00   -6.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega -114.00  -10.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 27 omega    1.00   82.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  -99.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 28 omega    1.00   82.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  -99.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 29 omega    6.00  118.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  178.00   1.0000   27.2500
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000   60.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0496300335
_diffrn_orient_matrix_UB_12      -0.0811931424
_diffrn_orient_matrix_UB_13      -0.0381839546
_diffrn_orient_matrix_UB_21      -0.0131230998
_diffrn_orient_matrix_UB_22      0.0700131069
_diffrn_orient_matrix_UB_23      -0.0749108178
_diffrn_orient_matrix_UB_31      0.1099489375
_diffrn_orient_matrix_UB_32      0.0316933505
_diffrn_orient_matrix_UB_33      -0.0001402755
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9566
_reflns_number_total             13087
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         13087
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.030
_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)+(0.0820P)²+1.9715P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N27-H27
 0.9 with sigma of 0.02
 N43-H43
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69) = Uanis(C75)
4. Others
 Fixed Sof: O79(0.3) O77(0.3) O71(0.2) C80(0.3) H80A(0.3) H80B(0.3) H80C(0.3)
 C78(0.3) C76(0.3) H76A(0.3) H76B(0.3) O73(0.2) C69(0.2) H69A(0.2) H69B(0.2)
 H69C(0.2) C72(0.2) C70(0.2) H70A(0.2) H70B(0.2) C74(0.2) H74A(0.2) H74B(0.2)
 H74C(0.2) C75(0.3) H75A(0.3) H75B(0.3) H75C(0.3) O102(0.5) O103(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C42(H42A,H42B), C44(H44A,H44B), C28(H28A,H28B), C76(H76A,
 H76B), C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C60(H60), C9(H9), C52(H52), C15(H15), C11(H11), C24(H24), C55(H55),
 C18(H18), C46(H46), C6(H6), C3(H3), C54(H54), C4(H4), C17(H17), C67(H67),
 C21(H21), C16(H16), C22(H22), C64(H64), C47(H47), C40(H40), C5(H5), C65(H65),
 C49(H49), C53(H53), C23(H23), C48(H48), C37(H37), C33(H33), C66(H66), C39(H39),
  C38(H38), C31(H31), C32(H32), C30(H30)
5.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C69(H69A,H69B,H69C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn35 Zn 0.15842(3) 0.37353(2) 0.23309(2) 0.03752(8) Uani 1 1 d . . . . .
Fe1 Fe 0.20139(3) 0.22822(3) 0.62791(2) 0.03010(8) Uani 1 1 d . . . . .
Cl1 Cl 0.11612(6) 0.37625(5) 0.35235(3) 0.04635(16) Uani 1 1 d . . . . .
P95 P 0.13250(7) 0.18228(6) 0.05227(4) 0.04835(19) Uani 1 1 d . . . . .
N19 N 0.33702(15) 0.14578(14) 0.63538(11) 0.0333(5) Uani 1 1 d . . . . .
N62 N 0.20998(14) 0.30032(14) 0.69782(10) 0.0315(5) Uani 1 1 d . . . . .
F96 F 0.03718(15) 0.16167(13) 0.01352(9) 0.0605(5) Uani 1 1 d . . . . .
N2 N 0.06204(15) 0.28902(15) 0.59604(10) 0.0338(5) Uani 1 1 d . . . . .
N51 N 0.26839(15) 0.33932(15) 0.56380(10) 0.0324(5) Uani 1 1 d . . . . .
F98 F 0.05292(14) 0.18985(12) 0.12406(8) 0.0521(4) Uani 1 1 d . . . . .
N68 N 0.14431(16) 0.13726(15) 0.71557(11) 0.0348(5) Uani 1 1 d . . . . .
F101 F 0.10332(16) 0.29653(12) 0.02105(9) 0.0601(5) Uani 1 1 d . . . . .
N13 N 0.18874(15) 0.15710(15) 0.55856(10) 0.0321(5) Uani 1 1 d . . . . .
C63 C 0.13997(19) 0.16817(18) 0.77871(13) 0.0344(6) Uani 1 1 d . . . . .
C14 C 0.35314(18) 0.08122(18) 0.59145(12) 0.0327(5) Uani 1 1 d . . . . .
C57 C 0.24632(17) 0.38783(17) 0.67629(12) 0.0307(5) Uani 1 1 d . . . . .
C8 C 0.10146(18) 0.17352(18) 0.52275(12) 0.0334(5) Uani 1 1 d . . . . .
C58 C 0.24503(18) 0.44620(17) 0.72513(13) 0.0335(5) Uani 1 1 d . . . . .
H58 H 0.2677 0.5092 0.7092 0.040 Uiso 1 1 calc R . . . .
C59 C 0.20975(18) 0.41091(17) 0.79851(12) 0.0333(5) Uani 1 1 d . . . . .
C60 C 0.17543(19) 0.31899(18) 0.81979(13) 0.0355(6) Uani 1 1 d . . . . .
H60 H 0.1529 0.2933 0.8695 0.043 Uiso 1 1 calc R . . . .
N43 N 0.04087(16) 0.39230(15) 0.15822(11) 0.0366(5) Uani 1 1 d D . . . .
C41 C 0.0965(2) 0.55637(19) 0.12774(15) 0.0411(6) Uani 1 1 d . . . . .
N36 N 0.14204(17) 0.52665(16) 0.19020(12) 0.0417(5) Uani 1 1 d . . . . .
F97 F 0.15738(19) 0.06937(14) 0.08479(10) 0.0744(6) Uani 1 1 d . . . . .
N27 N 0.18986(17) 0.21699(15) 0.24948(11) 0.0380(5) Uani 1 1 d D . . . .
C9 C 0.08937(19) 0.12250(18) 0.47177(13) 0.0343(6) Uani 1 1 d . . . . .
H9 H 0.0257 0.1330 0.4489 0.041 Uiso 1 1 calc R . . . .
C61 C 0.17421(18) 0.26495(18) 0.76812(12) 0.0333(5) Uani 1 1 d . . . . .
F99 F 0.22550(16) 0.20508(18) 0.09213(10) 0.0785(6) Uani 1 1 d . . . . .
F100 F 0.21018(16) 0.17687(15) -0.01856(9) 0.0656(5) Uani 1 1 d . . . . .
N34 N 0.32153(18) 0.35814(17) 0.20711(14) 0.0476(6) Uani 1 1 d . . . . .
C52 C 0.3007(2) 0.35123(19) 0.49279(13) 0.0381(6) Uani 1 1 d . . . . .
H52 H 0.2881 0.3038 0.4682 0.046 Uiso 1 1 calc R . . . .
C56 C 0.28627(18) 0.40808(18) 0.59881(13) 0.0335(6) Uani 1 1 d . . . . .
C25 C 0.14358(19) 0.05468(18) 0.32341(13) 0.0356(6) Uani 1 1 d . . . . .
C15 C 0.44240(19) 0.01646(19) 0.59262(14) 0.0387(6) Uani 1 1 d . . . . .
H15 H 0.4518 -0.0287 0.5623 0.046 Uiso 1 1 calc R . . . .
C11 C 0.26035(19) 0.03803(18) 0.49296(12) 0.0333(5) Uani 1 1 d . . . . .
H11 H 0.3167 -0.0087 0.4833 0.040 Uiso 1 1 calc R . . . .
C45 C 0.1539(2) 0.55826(18) 0.85124(14) 0.0384(6) Uani 1 1 d . . . . .
C12 C 0.26679(18) 0.08840(17) 0.54537(13) 0.0330(5) Uani 1 1 d . . . . .
C7 C 0.02904(19) 0.25342(18) 0.54292(13) 0.0346(6) Uani 1 1 d . . . . .
C24 C 0.1534(2) 0.00225(19) 0.26947(14) 0.0443(7) Uani 1 1 d . . . . .
H24 H 0.1360 0.0350 0.2218 0.053 Uiso 1 1 calc R . . . .
C55 C 0.33815(19) 0.48793(19) 0.56291(14) 0.0361(6) Uani 1 1 d . . . . .
H55 H 0.3506 0.5346 0.5883 0.043 Uiso 1 1 calc R . . . .
C18 C 0.41140(19) 0.1457(2) 0.67972(14) 0.0397(6) Uani 1 1 d . . . . .
H18 H 0.4007 0.1906 0.7102 0.048 Uiso 1 1 calc R . . . .
C46 C 0.1712(2) 0.61336(19) 0.89880(15) 0.0430(6) Uani 1 1 d . . . . .
H46 H 0.1316 0.6749 0.8970 0.052 Uiso 1 1 calc R . . . .
C10 C 0.17164(19) 0.05498(17) 0.45380(13) 0.0340(5) Uani 1 1 d . . . . .
C6 C -0.0602(2) 0.2937(2) 0.50835(14) 0.0412(6) Uani 1 1 d . . . . .
H6 H -0.0807 0.2678 0.4710 0.049 Uiso 1 1 calc R . . . .
C50 C 0.2149(2) 0.46962(18) 0.85301(13) 0.0365(6) Uani 1 1 d . . . . .
C26 C 0.1122(2) 0.16340(18) 0.30117(14) 0.0377(6) Uani 1 1 d . . . . .
H26A H 0.0444 0.1747 0.2790 0.045 Uiso 1 1 calc R . . . .
H26B H 0.1007 0.1898 0.3456 0.045 Uiso 1 1 calc R . . . .
C3 C 0.00253(19) 0.36471(19) 0.61557(14) 0.0400(6) Uani 1 1 d . . . . .
H3 H 0.0237 0.3897 0.6531 0.048 Uiso 1 1 calc R . . . .
C54 C 0.37149(19) 0.4984(2) 0.48921(14) 0.0402(6) Uani 1 1 d . . . . .
H54 H 0.4076 0.5522 0.4636 0.048 Uiso 1 1 calc R . . . .
C4 C -0.0882(2) 0.4081(2) 0.58361(15) 0.0453(7) Uani 1 1 d . . . . .
H4 H -0.1285 0.4616 0.5990 0.054 Uiso 1 1 calc R . . . .
C20 C 0.16923(19) 0.00525(17) 0.39369(13) 0.0355(6) Uani 1 1 d . . . . .
C42 C 0.0648(2) 0.4759(2) 0.09796(14) 0.0408(6) Uani 1 1 d . . . . .
H42A H 0.0020 0.5002 0.0706 0.049 Uiso 1 1 calc R . . . .
H42B H 0.1228 0.4552 0.0639 0.049 Uiso 1 1 calc R . . . .
C17 C 0.5027(2) 0.0824(2) 0.68238(16) 0.0476(7) Uani 1 1 d . . . . .
H17 H 0.5539 0.0836 0.7142 0.057 Uiso 1 1 calc R . . . .
C67 C 0.1199(2) 0.04745(19) 0.72005(15) 0.0420(6) Uani 1 1 d . . . . .
H67 H 0.1228 0.0252 0.6764 0.050 Uiso 1 1 calc R . . . .
C21 C 0.2008(2) -0.09415(19) 0.40677(14) 0.0413(6) Uani 1 1 d . . . . .
H21 H 0.2164 -0.1285 0.4545 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5180(2) 0.0173(2) 0.63783(15) 0.0457(7) Uani 1 1 d . . . . .
H16 H 0.5804 -0.0266 0.6384 0.055 Uiso 1 1 calc R . . . .
C22 C 0.2099(2) -0.1436(2) 0.35172(15) 0.0467(7) Uani 1 1 d . . . . .
H22 H 0.2320 -0.2113 0.3615 0.056 Uiso 1 1 calc R . . . .
C64 C 0.1091(2) 0.1106(2) 0.84568(14) 0.0436(7) Uani 1 1 d . . . . .
H64 H 0.1055 0.1343 0.8887 0.052 Uiso 1 1 calc R . . . .
C47 C 0.2457(2) 0.5799(2) 0.94923(15) 0.0477(7) Uani 1 1 d . . . . .
H47 H 0.2584 0.6193 0.9804 0.057 Uiso 1 1 calc R . . . .
C44 C 0.06503(19) 0.59266(19) 0.80173(14) 0.0374(6) Uani 1 1 d . . . . .
H44A H 0.0805 0.6545 0.7675 0.045 Uiso 1 1 calc R . . . .
H44B H 0.0629 0.5443 0.7724 0.045 Uiso 1 1 calc R . . . .
C40 C 0.0812(2) 0.6531(2) 0.09274(17) 0.0489(7) Uani 1 1 d . . . . .
H40 H 0.0466 0.6729 0.0492 0.059 Uiso 1 1 calc R . . . .
C5 C -0.1192(2) 0.3722(2) 0.52904(16) 0.0495(7) Uani 1 1 d . . . . .
H5 H -0.1808 0.4014 0.5058 0.059 Uiso 1 1 calc R . . . .
C65 C 0.0835(2) 0.0178(2) 0.84970(16) 0.0516(8) Uani 1 1 d . . . . .
H65 H 0.0616 -0.0227 0.8952 0.062 Uiso 1 1 calc R . . . .
C49 C 0.2864(2) 0.4349(2) 0.90552(14) 0.0441(7) Uani 1 1 d . . . . .
H49 H 0.3255 0.3731 0.9080 0.053 Uiso 1 1 calc R . . . .
C53 C 0.3517(2) 0.4298(2) 0.45355(14) 0.0442(7) Uani 1 1 d . . . . .
H53 H 0.3726 0.4365 0.4030 0.053 Uiso 1 1 calc R . . . .
C23 C 0.1870(2) -0.0944(2) 0.28257(15) 0.0475(7) Uani 1 1 d . . . . .
H23 H 0.1946 -0.1277 0.2442 0.057 Uiso 1 1 calc R . . . .
C48 C 0.3010(2) 0.4892(2) 0.95378(15) 0.0484(7) Uani 1 1 d . . . . .
H48 H 0.3489 0.4645 0.9900 0.058 Uiso 1 1 calc R . . . .
C37 C 0.1750(2) 0.5928(2) 0.22017(17) 0.0502(7) Uani 1 1 d . . . . .
H37 H 0.2066 0.5719 0.2650 0.060 Uiso 1 1 calc R . . . .
C29 C 0.3669(2) 0.2691(3) 0.23395(18) 0.0553(9) Uani 1 1 d . . . . .
C33 C 0.3823(3) 0.4284(2) 0.17585(19) 0.0611(9) Uani 1 1 d . . . . .
H33 H 0.3497 0.4917 0.1567 0.073 Uiso 1 1 calc R . . . .
C66 C 0.0906(2) -0.0141(2) 0.78596(16) 0.0505(7) Uani 1 1 d . . . . .
H66 H 0.0755 -0.0778 0.7872 0.061 Uiso 1 1 calc R . . . .
C28 C 0.2960(2) 0.1944(2) 0.27427(18) 0.0554(9) Uani 1 1 d . . . . .
H28A H 0.3262 0.1298 0.2665 0.066 Uiso 1 1 calc R . . . .
H28B H 0.2916 0.1917 0.3272 0.066 Uiso 1 1 calc R . . . .
C39 C 0.1175(3) 0.7203(2) 0.1228(2) 0.0579(9) Uani 1 1 d . . . . .
H39 H 0.1104 0.7872 0.0990 0.070 Uiso 1 1 calc R . . . .
C38 C 0.1638(2) 0.6899(2) 0.18700(19) 0.0578(8) Uani 1 1 d . . . . .
H38 H 0.1880 0.7357 0.2085 0.069 Uiso 1 1 calc R . . . .
C31 C 0.5379(3) 0.3208(3) 0.1977(3) 0.0847(14) Uani 1 1 d . . . . .
H31 H 0.6125 0.3082 0.1951 0.102 Uiso 1 1 calc R . . . .
C32 C 0.4906(3) 0.4121(3) 0.1704(2) 0.0747(11) Uani 1 1 d . . . . .
H32 H 0.5319 0.4636 0.1481 0.090 Uiso 1 1 calc R . . . .
C30 C 0.4760(3) 0.2483(3) 0.2287(2) 0.0844(14) Uani 1 1 d . . . . .
H30 H 0.5072 0.1840 0.2466 0.101 Uiso 1 1 calc R . . . .
P81 P 0.44857(5) 0.65241(5) 0.27251(4) 0.04420(17) Uani 1 1 d . . . . .
F87 F 0.39208(13) 0.76004(12) 0.25090(10) 0.0555(5) Uani 1 1 d . . . . .
F85 F 0.48124(14) 0.67443(14) 0.34598(9) 0.0612(5) Uani 1 1 d . . . . .
F86 F 0.55551(13) 0.68957(13) 0.22990(10) 0.0539(4) Uani 1 1 d . . . . .
F82 F 0.41586(14) 0.63044(13) 0.19994(10) 0.0604(5) Uani 1 1 d . . . . .
F83 F 0.34041(14) 0.61761(15) 0.31660(10) 0.0646(5) Uani 1 1 d . . . . .
F84 F 0.50423(16) 0.54502(14) 0.29642(12) 0.0726(6) Uani 1 1 d . . . . .
P88 P 0.76579(7) 0.22190(7) 0.35452(5) 0.0609(2) Uani 1 1 d . . . . .
F91 F 0.8128(2) 0.21621(17) 0.27472(12) 0.0996(8) Uani 1 1 d . . . . .
F89 F 0.8453(2) 0.2971(2) 0.35606(12) 0.1140(8) Uani 1 1 d . . . . .
F93 F 0.7213(2) 0.2295(2) 0.43550(14) 0.1170(11) Uani 1 1 d . . . . .
F92 F 0.6870(2) 0.1498(2) 0.35499(19) 0.1389(11) Uani 1 1 d . . . . .
F90 F 0.6860(2) 0.3104(2) 0.32278(15) 0.1219(10) Uani 1 1 d . . . . .
F94 F 0.8499(2) 0.1362(2) 0.38845(16) 0.1165(11) Uani 1 1 d . . . . .
O79 O 0.4201(8) 0.0813(7) 0.1691(4) 0.083(3) Uani 0.3 1 d . . P A 1
O77 O 0.4711(9) 0.1151(10) 0.0517(5) 0.113(4) Uani 0.3 1 d . . P A 1
O71 O 0.4363(11) 0.8963(10) 0.9448(9) 0.090(5) Uani 0.2 1 d . . P B 2
C80 C 0.4152(13) -0.0408(10) 0.1037(7) 0.088(5) Uani 0.3 1 d . . P A 1
H80A H 0.4820 -0.0826 0.1022 0.132 Uiso 0.3 1 calc GR . P A 1
H80B H 0.3845 -0.0302 0.0571 0.132 Uiso 0.3 1 calc GR . P A 1
H80C H 0.3664 -0.0722 0.1434 0.132 Uiso 0.3 1 calc GR . P A 1
C78 C 0.4352(12) 0.0571(12) 0.1167(7) 0.086(4) Uani 0.3 1 d . . P A 1
C76 C 0.4777(14) 0.2172(11) 0.0478(9) 0.103(5) Uani 0.3 1 d . . P A 1
H76A H 0.4055 0.2508 0.0516 0.124 Uiso 0.3 1 calc R . P A 1
H76B H 0.5128 0.2226 0.0902 0.124 Uiso 0.3 1 calc R . P A 1
O73 O 0.3024(15) 0.8071(11) 0.9649(11) 0.115(6) Uani 0.2 1 d . . P B 2
C69 C 0.429(2) 1.0622(15) 0.8891(12) 0.095(4) Uani 0.2 1 d . . P B 2
H69A H 0.4325 1.0867 0.9328 0.142 Uiso 0.2 1 calc GR . P B 2
H69B H 0.3940 1.1129 0.8524 0.142 Uiso 0.2 1 calc GR . P B 2
H69C H 0.5011 1.0441 0.8692 0.142 Uiso 0.2 1 calc GR . P B 2
C72 C 0.3998(18) 0.8085(14) 0.9769(14) 0.098(7) Uani 0.2 1 d . . P B 2
C70 C 0.3734(19) 0.9808(18) 0.9075(17) 0.119(9) Uani 0.2 1 d . . P B 2
H70A H 0.3516 0.9681 0.8626 0.143 Uiso 0.2 1 calc R . P B 2
H70B H 0.3089 0.9939 0.9393 0.143 Uiso 0.2 1 calc R . P B 2
H43 H 0.043(2) 0.3392(11) 0.1404(11) 0.048(8) Uiso 1 1 d D . . . .
H27 H 0.194(2) 0.2032(16) 0.2056(7) 0.040(8) Uiso 1 1 d D . . . .
C74 C 0.448(2) 0.708(2) 1.0297(15) 0.111(8) Uani 0.2 1 d . U P B 2
H74A H 0.4901 0.6667 0.9996 0.166 Uiso 0.2 1 calc GR . P B 2
H74B H 0.3901 0.6729 1.0579 0.166 Uiso 0.2 1 calc GR . P B 2
H74C H 0.4925 0.7225 1.0631 0.166 Uiso 0.2 1 calc GR . P B 2
C75 C 0.5284(14) 0.2607(11) -0.0112(8) 0.095(4) Uani 0.3 1 d . . P A 1
H75A H 0.6024 0.2333 -0.0125 0.142 Uiso 0.3 1 calc GR . P A 1
H75B H 0.5239 0.3301 -0.0126 0.142 Uiso 0.3 1 calc GR . P A 1
H75C H 0.4974 0.2517 -0.0536 0.142 Uiso 0.3 1 calc GR . P A 1
O102 O 0.4473(5) 0.2037(4) 0.4107(3) 0.0881(17) Uiso 0.5 1 d . . P A 1
O103 O 0.5448(6) 0.2515(6) 0.5197(4) 0.127(3) Uiso 0.5 1 d . . P B 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
Zn35 Cl1 2.2695(7) . ?
Zn35 N43 2.143(2) . ?
Zn35 N36 2.133(2) . ?
Zn35 N27 2.171(2) . ?
Zn35 N34 2.092(2) . ?
Fe1 N19 1.9706(19) . ?
Fe1 N62 1.884(2) . ?
Fe1 N2 1.981(2) . ?
Fe1 N51 1.980(2) . ?
Fe1 N68 1.977(2) . ?
Fe1 N13 1.877(2) . ?
P95 F96 1.595(2) . ?
P95 F98 1.6187(17) . ?
P95 F101 1.6058(18) . ?
P95 F97 1.586(2) . ?
P95 F99 1.596(2) . ?
P95 F100 1.5862(19) . ?
N19 C14 1.365(3) . ?
N19 C18 1.346(3) . ?
N62 C57 1.346(3) . ?
N62 C61 1.354(3) . ?
N2 C7 1.363(3) . ?
N2 C3 1.340(3) . ?
N51 C52 1.337(3) . ?
N51 C56 1.367(3) . ?
N68 C63 1.365(3) . ?
N68 C67 1.341(3) . ?
N13 C8 1.346(3) . ?
N13 C12 1.353(3) . ?
C63 C61 1.467(4) . ?
C63 C64 1.382(3) . ?
C14 C15 1.374(3) . ?
C14 C12 1.471(3) . ?
C57 C58 1.384(3) . ?
C57 C56 1.470(3) . ?
C8 C9 1.376(4) . ?
C8 C7 1.469(3) . ?
C58 C59 1.403(3) . ?
C59 C60 1.392(3) . ?
C59 C50 1.491(4) . ?
C60 C61 1.388(4) . ?
N43 C42 1.477(3) . ?
N43 C44 1.494(3) 2_566 ?
C41 N36 1.335(3) . ?
C41 C42 1.516(4) . ?
C41 C40 1.380(4) . ?
N36 C37 1.348(4) . ?
N27 C26 1.467(3) . ?
N27 C28 1.467(4) . ?
C9 C10 1.402(3) . ?
N34 C29 1.333(4) . ?
N34 C33 1.334(4) . ?
C52 C53 1.386(4) . ?
C56 C55 1.389(3) . ?
C25 C24 1.391(4) . ?
C25 C26 1.520(3) . ?
C25 C20 1.404(3) . ?
C15 C16 1.374(4) . ?
C11 C12 1.375(4) . ?
C11 C10 1.398(3) . ?
C45 C46 1.385(4) . ?
C45 C50 1.393(4) . ?
C45 C44 1.521(4) . ?
C7 C6 1.379(3) . ?
C24 C23 1.363(4) . ?
C55 C54 1.390(4) . ?
C18 C17 1.382(4) . ?
C46 C47 1.392(4) . ?
C10 C20 1.486(3) . ?
C6 C5 1.379(4) . ?
C50 C49 1.394(4) . ?
C3 C4 1.382(4) . ?
C54 C53 1.380(4) . ?
C4 C5 1.378(4) . ?
C20 C21 1.394(3) . ?
C17 C16 1.380(4) . ?
C67 C66 1.386(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.375(4) . ?
C64 C65 1.391(4) . ?
C47 C48 1.381(4) . ?
C44 N43 1.494(3) 2_566 ?
C40 C39 1.382(5) . ?
C65 C66 1.379(4) . ?
C49 C48 1.377(4) . ?
C37 C38 1.375(4) . ?
C29 C28 1.501(4) . ?
C29 C30 1.392(4) . ?
C33 C32 1.377(5) . ?
C39 C38 1.370(5) . ?
C31 C32 1.370(6) . ?
C31 C30 1.367(6) . ?
P81 F87 1.5905(18) . ?
P81 F85 1.613(2) . ?
P81 F86 1.5963(18) . ?
P81 F82 1.597(2) . ?
P81 F83 1.6084(19) . ?
P81 F84 1.5879(19) . ?
P88 F91 1.577(3) . ?
P88 F89 1.585(3) . ?
P88 F93 1.597(3) . ?
P88 F92 1.536(3) . ?
P88 F90 1.565(3) . ?
P88 F94 1.586(3) . ?
O79 C78 1.115(16) . ?
O77 C78 1.376(17) . ?
O77 C76 1.456(19) . ?
O71 C72 1.37(2) . ?
O71 C70 1.44(3) . ?
C80 C78 1.54(2) . ?
C76 C75 1.29(2) . ?
O73 C72 1.30(3) . ?
C69 C70 1.40(3) . ?
C72 C74 1.64(3) . ?

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
N43 Zn35 Cl1 122.11(6) . . ?
N43 Zn35 N27 96.53(8) . . ?
N36 Zn35 Cl1 97.34(6) . . ?
N36 Zn35 N43 77.43(8) . . ?
N36 Zn35 N27 165.95(8) . . ?
N27 Zn35 Cl1 96.60(6) . . ?
N34 Zn35 Cl1 111.80(7) . . ?
N34 Zn35 N43 126.02(9) . . ?
N34 Zn35 N36 94.04(9) . . ?
N34 Zn35 N27 79.15(9) . . ?
N19 Fe1 N2 161.82(9) . . ?
N19 Fe1 N51 92.11(8) . . ?
N19 Fe1 N68 88.30(8) . . ?
N62 Fe1 N19 100.45(8) . . ?
N62 Fe1 N2 97.71(8) . . ?
N62 Fe1 N51 80.98(8) . . ?
N62 Fe1 N68 81.25(9) . . ?
N51 Fe1 N2 89.97(8) . . ?
N68 Fe1 N2 95.24(8) . . ?
N68 Fe1 N51 162.00(9) . . ?
N13 Fe1 N19 81.02(8) . . ?
N13 Fe1 N62 178.41(8) . . ?
N13 Fe1 N2 80.83(8) . . ?
N13 Fe1 N51 99.62(8) . . ?
N13 Fe1 N68 98.22(9) . . ?
F96 P95 F98 89.53(10) . . ?
F96 P95 F101 89.18(10) . . ?
F96 P95 F99 178.30(12) . . ?
F101 P95 F98 88.71(9) . . ?
F97 P95 F96 89.94(11) . . ?
F97 P95 F98 89.44(10) . . ?
F97 P95 F101 177.96(12) . . ?
F97 P95 F99 91.06(13) . . ?
F97 P95 F100 91.55(11) . . ?
F99 P95 F98 89.11(10) . . ?
F99 P95 F101 89.78(12) . . ?
F100 P95 F96 90.56(10) . . ?
F100 P95 F98 179.00(11) . . ?
F100 P95 F101 90.30(10) . . ?
F100 P95 F99 90.78(11) . . ?
C14 N19 Fe1 114.56(15) . . ?
C18 N19 Fe1 126.90(18) . . ?
C18 N19 C14 118.5(2) . . ?
C57 N62 Fe1 119.44(16) . . ?
C57 N62 C61 121.4(2) . . ?
C61 N62 Fe1 119.04(17) . . ?
C7 N2 Fe1 114.25(16) . . ?
C3 N2 Fe1 128.08(18) . . ?
C3 N2 C7 117.4(2) . . ?
C52 N51 Fe1 127.38(18) . . ?
C52 N51 C56 118.3(2) . . ?
C56 N51 Fe1 114.26(15) . . ?
C63 N68 Fe1 114.27(16) . . ?
C67 N68 Fe1 127.31(18) . . ?
C67 N68 C63 118.1(2) . . ?
C8 N13 Fe1 120.02(16) . . ?
C8 N13 C12 120.1(2) . . ?
C12 N13 Fe1 119.92(16) . . ?
N68 C63 C61 113.6(2) . . ?
N68 C63 C64 121.8(2) . . ?
C64 C63 C61 124.5(2) . . ?
N19 C14 C15 121.2(2) . . ?
N19 C14 C12 113.6(2) . . ?
C15 C14 C12 125.2(2) . . ?
N62 C57 C58 120.8(2) . . ?
N62 C57 C56 111.6(2) . . ?
C58 C57 C56 127.6(2) . . ?
N13 C8 C9 121.6(2) . . ?
N13 C8 C7 111.2(2) . . ?
C9 C8 C7 127.2(2) . . ?
C57 C58 C59 119.0(2) . . ?
C58 C59 C50 119.8(2) . . ?
C60 C59 C58 119.0(2) . . ?
C60 C59 C50 121.0(2) . . ?
C61 C60 C59 119.7(2) . . ?
C42 N43 Zn35 106.88(16) . . ?
C42 N43 C44 113.05(19) . 2_566 ?
C44 N43 Zn35 108.52(15) 2_566 . ?
N36 C41 C42 114.9(2) . . ?
N36 C41 C40 122.2(3) . . ?
C40 C41 C42 122.9(3) . . ?
C41 N36 Zn35 115.20(18) . . ?
C41 N36 C37 119.3(2) . . ?
C37 N36 Zn35 125.49(18) . . ?
C26 N27 Zn35 113.93(15) . . ?
C28 N27 Zn35 104.43(18) . . ?
C28 N27 C26 112.1(2) . . ?
C8 C9 C10 119.6(2) . . ?
N62 C61 C63 111.7(2) . . ?
N62 C61 C60 119.9(2) . . ?
C60 C61 C63 128.4(2) . . ?
C29 N34 Zn35 113.19(19) . . ?
C29 N34 C33 119.1(3) . . ?
C33 N34 Zn35 127.1(2) . . ?
N51 C52 C53 122.8(3) . . ?
N51 C56 C57 113.4(2) . . ?
N51 C56 C55 121.8(2) . . ?
C55 C56 C57 124.9(2) . . ?
C24 C25 C26 117.6(2) . . ?
C24 C25 C20 118.2(2) . . ?
C20 C25 C26 124.1(2) . . ?
C16 C15 C14 119.7(3) . . ?
C12 C11 C10 120.6(2) . . ?
C46 C45 C50 118.8(2) . . ?
C46 C45 C44 119.5(2) . . ?
C50 C45 C44 121.5(2) . . ?
N13 C12 C14 110.9(2) . . ?
N13 C12 C11 120.6(2) . . ?
C11 C12 C14 128.4(2) . . ?
N2 C7 C8 113.6(2) . . ?
N2 C7 C6 122.6(2) . . ?
C6 C7 C8 123.7(2) . . ?
C23 C24 C25 122.3(2) . . ?
C56 C55 C54 118.8(3) . . ?
N19 C18 C17 122.3(3) . . ?
C45 C46 C47 120.9(3) . . ?
C9 C10 C20 122.7(2) . . ?
C11 C10 C9 117.4(2) . . ?
C11 C10 C20 119.9(2) . . ?
C7 C6 C5 118.7(3) . . ?
C45 C50 C59 122.3(2) . . ?
C45 C50 C49 119.8(2) . . ?
C49 C50 C59 117.8(2) . . ?
N27 C26 C25 114.3(2) . . ?
N2 C3 C4 123.0(3) . . ?
C53 C54 C55 119.4(2) . . ?
C5 C4 C3 118.7(3) . . ?
C25 C20 C10 123.1(2) . . ?
C21 C20 C25 118.8(2) . . ?
C21 C20 C10 118.0(2) . . ?
N43 C42 C41 110.3(2) . . ?
C16 C17 C18 118.7(3) . . ?
N68 C67 C66 122.5(3) . . ?
C22 C21 C20 121.2(2) . . ?
C15 C16 C17 119.6(2) . . ?
C23 C22 C21 119.7(2) . . ?
C63 C64 C65 119.6(3) . . ?
C48 C47 C46 119.9(3) . . ?
N43 C44 C45 113.9(2) 2_566 . ?
C41 C40 C39 118.2(3) . . ?
C4 C5 C6 119.6(2) . . ?
C66 C65 C64 118.3(3) . . ?
C48 C49 C50 120.7(3) . . ?
C54 C53 C52 118.9(2) . . ?
C24 C23 C22 119.6(3) . . ?
C49 C48 C47 119.6(3) . . ?
N36 C37 C38 121.1(3) . . ?
N34 C29 C28 117.3(3) . . ?
N34 C29 C30 121.1(3) . . ?
C30 C29 C28 121.5(3) . . ?
N34 C33 C32 122.2(3) . . ?
C65 C66 C67 119.6(3) . . ?
N27 C28 C29 111.4(2) . . ?
C38 C39 C40 119.6(3) . . ?
C39 C38 C37 119.6(3) . . ?
C30 C31 C32 118.9(3) . . ?
C31 C32 C33 119.2(3) . . ?
C31 C30 C29 119.6(4) . . ?
F87 P81 F85 89.87(10) . . ?
F87 P81 F86 89.37(9) . . ?
F87 P81 F82 90.15(10) . . ?
F87 P81 F83 89.49(10) . . ?
F86 P81 F85 89.73(10) . . ?
F86 P81 F82 90.47(10) . . ?
F86 P81 F83 178.32(12) . . ?
F82 P81 F85 179.79(12) . . ?
F82 P81 F83 90.77(10) . . ?
F83 P81 F85 89.02(10) . . ?
F84 P81 F87 178.41(12) . . ?
F84 P81 F85 88.75(11) . . ?
F84 P81 F86 91.43(10) . . ?
F84 P81 F82 91.22(11) . . ?
F84 P81 F83 89.68(11) . . ?
F91 P88 F89 90.28(13) . . ?
F91 P88 F93 178.15(17) . . ?
F91 P88 F94 91.03(15) . . ?
F89 P88 F93 87.90(16) . . ?
F89 P88 F94 89.13(16) . . ?
F92 P88 F91 91.32(17) . . ?
F92 P88 F89 178.35(18) . . ?
F92 P88 F93 90.49(19) . . ?
F92 P88 F90 91.75(17) . . ?
F92 P88 F94 91.23(17) . . ?
F90 P88 F91 90.17(15) . . ?
F90 P88 F89 87.86(16) . . ?
F90 P88 F93 90.12(16) . . ?
F90 P88 F94 176.76(19) . . ?
F94 P88 F93 88.59(16) . . ?
C78 O77 C76 119.0(12) . . ?
C72 O71 C70 124.9(18) . . ?
O79 C78 O77 123.5(16) . . ?
O79 C78 C80 127.2(13) . . ?
O77 C78 C80 109.3(12) . . ?
C75 C76 O77 113.7(15) . . ?
O71 C72 C74 135(2) . . ?
O73 C72 O71 112.1(18) . . ?
O73 C72 C74 112.8(19) . . ?
C69 C70 O71 111(2) . . ?

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
Zn35 N43 C42 C41 -41.6(2) . . . . ?
Zn35 N36 C37 C38 177.9(2) . . . . ?
Zn35 N27 C26 C25 -169.55(16) . . . . ?
Zn35 N27 C28 C29 -39.3(3) . . . . ?
Zn35 N34 C29 C28 2.9(4) . . . . ?
Zn35 N34 C29 C30 -173.2(3) . . . . ?
Zn35 N34 C33 C32 170.7(3) . . . . ?
Fe1 N19 C14 C15 -177.59(19) . . . . ?
Fe1 N19 C14 C12 1.8(2) . . . . ?
Fe1 N19 C18 C17 177.8(2) . . . . ?
Fe1 N62 C57 C58 174.34(17) . . . . ?
Fe1 N62 C57 C56 -6.8(2) . . . . ?
Fe1 N62 C61 C63 4.2(3) . . . . ?
Fe1 N62 C61 C60 -177.08(17) . . . . ?
Fe1 N2 C7 C8 2.9(3) . . . . ?
Fe1 N2 C7 C6 -172.9(2) . . . . ?
Fe1 N2 C3 C4 172.5(2) . . . . ?
Fe1 N51 C52 C53 -176.68(18) . . . . ?
Fe1 N51 C56 C57 -3.3(2) . . . . ?
Fe1 N51 C56 C55 176.22(17) . . . . ?
Fe1 N68 C63 C61 2.6(3) . . . . ?
Fe1 N68 C63 C64 -175.4(2) . . . . ?
Fe1 N68 C67 C66 173.1(2) . . . . ?
Fe1 N13 C8 C9 -179.76(18) . . . . ?
Fe1 N13 C8 C7 3.3(3) . . . . ?
Fe1 N13 C12 C14 0.4(3) . . . . ?
Fe1 N13 C12 C11 -177.75(17) . . . . ?
N19 Fe1 N62 C57 94.54(17) . . . . ?
N19 Fe1 N62 C61 -88.87(17) . . . . ?
N19 Fe1 N13 C8 179.57(19) . . . . ?
N19 Fe1 N13 C12 0.49(17) . . . . ?
N19 C14 C15 C16 -1.1(4) . . . . ?
N19 C14 C12 N13 -1.4(3) . . . . ?
N19 C14 C12 C11 176.5(2) . . . . ?
N19 C18 C17 C16 0.1(4) . . . . ?
N62 C57 C58 C59 3.0(3) . . . . ?
N62 C57 C56 N51 6.3(3) . . . . ?
N62 C57 C56 C55 -173.2(2) . . . . ?
N2 Fe1 N62 C57 -84.69(17) . . . . ?
N2 Fe1 N62 C61 91.90(17) . . . . ?
N2 Fe1 N13 C8 -1.40(18) . . . . ?
N2 Fe1 N13 C12 179.52(19) . . . . ?
N2 C7 C6 C5 -0.9(4) . . . . ?
N2 C3 C4 C5 -0.1(4) . . . . ?
N51 Fe1 N62 C57 4.04(16) . . . . ?
N51 Fe1 N62 C61 -179.36(18) . . . . ?
N51 Fe1 N13 C8 -89.80(18) . . . . ?
N51 Fe1 N13 C12 91.12(18) . . . . ?
N51 C52 C53 C54 0.9(4) . . . . ?
N51 C56 C55 C54 0.8(3) . . . . ?
N68 Fe1 N62 C57 -178.85(18) . . . . ?
N68 Fe1 N62 C61 -2.25(17) . . . . ?
N68 Fe1 N13 C8 92.63(18) . . . . ?
N68 Fe1 N13 C12 -86.46(18) . . . . ?
N68 C63 C61 N62 -4.3(3) . . . . ?
N68 C63 C61 C60 177.1(2) . . . . ?
N68 C63 C64 C65 1.2(4) . . . . ?
N68 C67 C66 C65 1.5(4) . . . . ?
N13 C8 C9 C10 -3.1(4) . . . . ?
N13 C8 C7 N2 -3.9(3) . . . . ?
N13 C8 C7 C6 171.8(2) . . . . ?
C63 N68 C67 C66 0.1(4) . . . . ?
C63 C64 C65 C66 0.5(4) . . . . ?
C14 N19 C18 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C57 N62 C61 C63 -179.3(2) . . . . ?
C57 N62 C61 C60 -0.6(3) . . . . ?
C57 C58 C59 C60 -1.1(3) . . . . ?
C57 C58 C59 C50 175.7(2) . . . . ?
C57 C56 C55 C54 -179.8(2) . . . . ?
C8 N13 C12 C14 -178.7(2) . . . . ?
C8 N13 C12 C11 3.2(3) . . . . ?
C8 C9 C10 C11 4.3(3) . . . . ?
C8 C9 C10 C20 -173.1(2) . . . . ?
C8 C7 C6 C5 -176.2(2) . . . . ?
C58 C57 C56 N51 -174.9(2) . . . . ?
C58 C57 C56 C55 5.6(4) . . . . ?
C58 C59 C60 C61 -1.6(3) . . . . ?
C58 C59 C50 C45 66.4(3) . . . . ?
C58 C59 C50 C49 -111.2(3) . . . . ?
C59 C60 C61 N62 2.4(3) . . . . ?
C59 C60 C61 C63 -179.1(2) . . . . ?
C59 C50 C49 C48 174.8(2) . . . . ?
C60 C59 C50 C45 -116.9(3) . . . . ?
C60 C59 C50 C49 65.5(3) . . . . ?
C41 N36 C37 C38 -0.9(4) . . . . ?
C41 C40 C39 C38 -2.3(5) . . . . ?
N36 C41 C42 N43 28.7(3) . . . . ?
N36 C41 C40 C39 2.1(4) . . . . ?
N36 C37 C38 C39 0.6(5) . . . . ?
C9 C8 C7 N2 179.3(2) . . . . ?
C9 C8 C7 C6 -4.9(4) . . . . ?
C9 C10 C20 C25 48.6(4) . . . . ?
C9 C10 C20 C21 -135.8(3) . . . . ?
C61 N62 C57 C58 -2.2(3) . . . . ?
C61 N62 C57 C56 176.7(2) . . . . ?
C61 C63 C64 C65 -176.6(3) . . . . ?
N34 C29 C28 N27 26.4(4) . . . . ?
N34 C29 C30 C31 2.1(7) . . . . ?
N34 C33 C32 C31 0.3(6) . . . . ?
C52 N51 C56 C57 179.3(2) . . . . ?
C52 N51 C56 C55 -1.1(3) . . . . ?
C56 N51 C52 C53 0.3(3) . . . . ?
C56 C57 C58 C59 -175.8(2) . . . . ?
C56 C55 C54 C53 0.5(4) . . . . ?
C25 C24 C23 C22 1.7(5) . . . . ?
C25 C20 C21 C22 1.8(4) . . . . ?
C15 C14 C12 N13 178.0(2) . . . . ?
C15 C14 C12 C11 -4.1(4) . . . . ?
C11 C10 C20 C25 -128.7(3) . . . . ?
C11 C10 C20 C21 46.9(3) . . . . ?
C45 C46 C47 C48 -2.1(4) . . . . ?
C45 C50 C49 C48 -2.9(4) . . . . ?
C12 N13 C8 C9 -0.7(3) . . . . ?
C12 N13 C8 C7 -177.7(2) . . . . ?
C12 C14 C15 C16 179.6(2) . . . . ?
C12 C11 C10 C9 -1.9(3) . . . . ?
C12 C11 C10 C20 175.5(2) . . . . ?
C7 N2 C3 C4 -1.1(4) . . . . ?
C7 C8 C9 C10 173.3(2) . . . . ?
C7 C6 C5 C4 -0.4(4) . . . . ?
C24 C25 C26 N27 -64.6(3) . . . . ?
C24 C25 C20 C10 174.1(2) . . . . ?
C24 C25 C20 C21 -1.5(4) . . . . ?
C55 C54 C53 C52 -1.3(4) . . . . ?
C18 N19 C14 C15 0.8(3) . . . . ?
C18 N19 C14 C12 -179.8(2) . . . . ?
C18 C17 C16 C15 -0.4(4) . . . . ?
C46 C45 C50 C59 -173.2(2) . . . . ?
C46 C45 C50 C49 4.4(4) . . . . ?
C46 C45 C44 N43 -57.2(3) . . . 2_566 ?
C46 C47 C48 C49 3.7(4) . . . . ?
C10 C11 C12 N13 -1.8(4) . . . . ?
C10 C11 C12 C14 -179.5(2) . . . . ?
C10 C20 C21 C22 -174.0(2) . . . . ?
C50 C59 C60 C61 -178.3(2) . . . . ?
C50 C45 C46 C47 -2.0(4) . . . . ?
C50 C45 C44 N43 119.0(3) . . . 2_566 ?
C50 C49 C48 C47 -1.2(4) . . . . ?
C26 N27 C28 C29 -163.1(3) . . . . ?
C26 C25 C24 C23 176.1(3) . . . . ?
C26 C25 C20 C10 -2.0(4) . . . . ?
C26 C25 C20 C21 -177.5(2) . . . . ?
C3 N2 C7 C8 177.4(2) . . . . ?
C3 N2 C7 C6 1.6(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C20 C25 C24 C23 -0.2(4) . . . . ?
C20 C25 C26 N27 111.5(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C42 C41 N36 Zn35 -0.3(3) . . . . ?
C42 C41 N36 C37 178.6(2) . . . . ?
C42 C41 C40 C39 -177.0(3) . . . . ?
C67 N68 C63 C61 176.5(2) . . . . ?
C67 N68 C63 C64 -1.5(4) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C64 C63 C61 N62 173.7(2) . . . . ?
C64 C63 C61 C60 -4.9(4) . . . . ?
C64 C65 C66 C67 -1.8(5) . . . . ?
C44 N43 C42 C41 77.7(3) 2_566 . . . ?
C44 C45 C46 C47 174.3(2) . . . . ?
C44 C45 C50 C59 10.6(4) . . . . ?
C44 C45 C50 C49 -171.8(2) . . . . ?
C40 C41 N36 Zn35 -179.4(2) . . . . ?
C40 C41 N36 C37 -0.5(4) . . . . ?
C40 C41 C42 N43 -152.2(3) . . . . ?
C40 C39 C38 C37 1.0(5) . . . . ?
C29 N34 C33 C32 -0.1(5) . . . . ?
C33 N34 C29 C28 174.9(3) . . . . ?
C33 N34 C29 C30 -1.1(5) . . . . ?
C28 N27 C26 C25 -51.2(3) . . . . ?
C28 C29 C30 C31 -173.7(4) . . . . ?
C32 C31 C30 C29 -1.9(7) . . . . ?
C30 C29 C28 N27 -157.6(4) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C78 O77 C76 C75 168.9(15) . . . . ?
C76 O77 C78 O79 -8(2) . . . . ?
C76 O77 C78 C80 169.2(13) . . . . ?
C72 O71 C70 C69 172(2) . . . . ?
C70 O71 C72 O73 5(3) . . . . ?
C70 O71 C72 C74 -171(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 -5 0.0159 -0.9878 0.0136 -5.0006 0.1408 0.3885 -0.1075
1 0 5 0.0149 0.9878 -0.0136 5.0006 -0.1408 -0.3885 0.1075
5 0 1 0.0123 5.0006 -0.0027 1.0179 0.2095 -0.1421 0.5496
-5 0 -1 0.0345 -5.0006 0.0027 -1.0179 -0.2095 0.1421 -0.5496
0 5 3 0.0992 0.0083 4.9994 3.0135 -0.5206 0.1242 0.1589
0 -5 -3 0.0806 -0.0083 -4.9994 -3.0135 0.5206 -0.1242 -0.1589
4 0 -5 0.0151 4.0154 0.0136 -4.9821 0.3884 0.3215 0.4426
-3 0 5 0.0318 -3.0148 -0.0136 4.9858 -0.3389 -0.3349 -0.3326

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_gka116a
_database_code_depnum_ccdc_archive 'CCDC 1011644'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_audit_creation_date             2014-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C120 H96 Fe2 N20 O4 Zn2, 5(F6 P), N O3, C2 H3 N'
_chemical_formula_sum            'C122 H99 F30 Fe2 N22 O7 P5 Zn2'
_chemical_formula_weight         2952.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C122H91N21O4F24P4FE2ZN2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   20.9518(10)
_cell_length_b                   19.8601(6)
_cell_length_c                   36.0894(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.626(4)
_cell_angle_gamma                90
_cell_volume                     14708.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    173.35(10)
_cell_measurement_theta_max      73.0410
_cell_measurement_theta_min      3.3450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.1981
_exptl_crystal_size_mid          0.1494
_exptl_crystal_size_min          0.0135
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62630
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.428
_diffrn_reflns_theta_min         2.699
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.35(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3250
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -100.00  -22.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2539  -37.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   68.00   96.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2539 -125.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -79.00   -2.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  125.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   15.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   45.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00   86.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  -30.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   98.00  157.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  125.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  7 omega   56.00   86.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  -30.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   99.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  -94.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  9 omega   62.00  102.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  -94.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   70.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  -30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   84.00  178.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325   30.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00   90.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  -30.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   94.00   1.0000  230.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4325  -45.0000   30.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0667684000
_diffrn_orient_matrix_UB_12      0.0150615000
_diffrn_orient_matrix_UB_13      -0.0099160000
_diffrn_orient_matrix_UB_21      -0.0100005000
_diffrn_orient_matrix_UB_22      0.0757108000
_diffrn_orient_matrix_UB_23      0.0060775000
_diffrn_orient_matrix_UB_31      0.0328557000
_diffrn_orient_matrix_UB_32      -0.0072724000
_diffrn_orient_matrix_UB_33      0.0420061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17013
_reflns_number_total             28900
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1712
_refine_ls_number_reflns         28900
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      0.993
_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)+(0.1153P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2075
_refine_special_details          'Olex2 solvent mask'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H32-N32
 0.9 with sigma of 0.02
 H20-N20
 0.9 with sigma of 0.02
 N91-H91
 0.9 with sigma of 0.02
 N48-H48
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(N50) = Uiso(N50A)
4. Others
 Fixed Sof: F51(0.5) F52(0.5) F53(0.5) F54(0.5) F55(0.5) F56(0.5) P50(0.5)
 F61(0.5) F62(0.5) F64(0.5) F65(0.5) F66(0.5) P60(0.5) N50(0.5) O8(0.5)
 N50A(0.5) O169(0.5) F3(0.5)
 Fixed Uiso: F51(0.13) F52(0.13) F53(0.13) F54(0.13) F55(0.13) F56(0.13)
 P50(0.13) F61(0.11) F62(0.11) F64(0.11) F65(0.11) F66(0.11) P60(0.11) F3(0.11)
5.a Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C103(H10A,H10B), C118(H11A,H11B), C119(H11C,H11D), C136(H13A,
 H13B), C137(H13C,H13D), C160(H16A,H16B), C167(H16C,H16D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C19(H19), C37(H37), C41(H41), C46(H46),
 C51(H51), C52(H52), C54(H54), C58(H58), C60(H60), C65(H65), C75(H75), C76(H76),
  C79(H79), C81(H81), C83(H83), C84(H84), C88(H88), C89(H89), C95(H95),
 C99(H99), C101(H101), C102(H102), C106(H106), C107(H107), C108(H108),
 C109(H109), C111(H111), C112(H112), C113(H113), C115(H115), C117(H117),
 C120(H120), C122(H122), C123(H123), C124(H124), C125(H125), C127(H127),
 C128(H128), C129(H129), C130(H130), C131(H131), C133(H133), C134(H134),
 C138(H138), C140(H140), C141(H141), C142(H142), C143(H143), C144(H144),
 C147(H147), C148(H148), C149(H149), C150(H150), C151(H151), C152(H152),
 C153(H153), C154(H154), C156(H156), C158(H158), C161(H161), C163(H163),
 C165(H165), C166(H166), C168(H168), C170(H170), C171(H171), C172(H172),
 C173(H173), C174(H174), C176(H176), C195(H195), C198(H198)
5.c Idealised Me refined as rotating group:
 C202(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C2 C 0.1544(3) -0.0019(2) 0.47701(15) 0.0511(13) Uani 1 1 d . . . . .
H2 H 0.1919 -0.0058 0.4957 0.061 Uiso 1 1 calc R . . . .
C3 C 0.0428(3) 0.0241(3) 0.45949(19) 0.0632(16) Uani 1 1 d . . . . .
H3 H 0.0040 0.0374 0.4660 0.076 Uiso 1 1 calc R . . . .
C4 C 0.0444(3) 0.0105(3) 0.42209(17) 0.0551(14) Uani 1 1 d . . . . .
H4 H 0.0072 0.0152 0.4032 0.066 Uiso 1 1 calc R . . . .
C6 C 0.0981(3) 0.0180(3) 0.48689(17) 0.0599(15) Uani 1 1 d . . . . .
H6 H 0.0971 0.0273 0.5120 0.072 Uiso 1 1 calc R . . . .
C19 C 0.1389(2) 0.5517(2) 0.34806(12) 0.0359(10) Uani 1 1 d . . . . .
H19 H 0.1454 0.5841 0.3306 0.043 Uiso 1 1 calc R . . . .
C25 C 0.3470(2) 0.4067(2) 0.45395(12) 0.0339(9) Uani 1 1 d . . . . .
C31 C 0.3190(2) 0.0665(2) 0.44062(12) 0.0325(9) Uani 1 1 d . . . . .
C34 C 0.2393(2) 0.5886(2) 0.39650(13) 0.0386(10) Uani 1 1 d . . . . .
C37 C 0.1830(2) 0.1680(2) 0.48519(13) 0.0409(11) Uani 1 1 d . . . . .
H37 H 0.1661 0.1392 0.5010 0.049 Uiso 1 1 calc R . . . .
C39 C 0.3531(2) 0.4332(2) 0.49244(12) 0.0367(10) Uani 1 1 d . . . . .
C40 C 0.1799(2) 0.5483(2) 0.38306(12) 0.0353(10) Uani 1 1 d . . . . .
C41 C 0.2610(2) 0.2516(2) 0.47624(12) 0.0366(10) Uani 1 1 d . . . . .
H41 H 0.2978 0.2770 0.4859 0.044 Uiso 1 1 calc R . . . .
C42 C 0.3907(2) -0.0200(2) 0.53390(12) 0.0378(10) Uani 1 1 d . . . . .
C43 C 0.3116(2) -0.0879(2) 0.49276(12) 0.0376(10) Uani 1 1 d . . . . .
C44 C 0.2715(2) -0.1482(2) 0.47931(14) 0.0412(11) Uani 1 1 d . . . . .
C46 C 0.0681(2) -0.0183(2) 0.34117(14) 0.0446(11) Uani 1 1 d . . . . .
H46 H 0.0258 -0.0038 0.3410 0.053 Uiso 1 1 calc R . . . .
C47 C 0.1025(2) -0.0101(2) 0.41363(14) 0.0419(11) Uani 1 1 d . . . . .
C51 C 0.0779(2) 0.4603(2) 0.36675(13) 0.0410(11) Uani 1 1 d . . . . .
H51 H 0.0428 0.4307 0.3619 0.049 Uiso 1 1 calc R . . . .
C52 C 0.2840(2) 0.4106(2) 0.39341(12) 0.0373(10) Uani 1 1 d . . . . .
H52 H 0.2471 0.4254 0.3766 0.045 Uiso 1 1 calc R . . . .
C53 C 0.1209(2) 0.4587(2) 0.40166(13) 0.0380(10) Uani 1 1 d . . . . .
C54 C 0.4922(2) 0.0479(2) 0.62520(13) 0.0421(11) Uani 1 1 d . . . . .
H54 H 0.4958 0.0861 0.6404 0.051 Uiso 1 1 calc R . . . .
C56 C 0.1914(2) -0.0674(2) 0.34328(12) 0.0374(10) Uani 1 1 d . . . . .
C57 C 0.1201(2) 0.4123(2) 0.43296(13) 0.0406(11) Uani 1 1 d . . . . .
C58 C 0.4040(2) 0.4210(2) 0.52312(12) 0.0411(11) Uani 1 1 d . . . . .
H58 H 0.4375 0.3915 0.5208 0.049 Uiso 1 1 calc R . . . .
C59 C 0.0875(2) 0.5059(2) 0.33918(13) 0.0366(10) Uani 1 1 d . . . . .
C60 C 0.3342(3) 0.1629(2) 0.40421(13) 0.0439(11) Uani 1 1 d . . . . .
H60 H 0.3567 0.2022 0.4011 0.053 Uiso 1 1 calc R . . . .
C62 C 0.0883(3) -0.0312(2) 0.30725(13) 0.0432(12) Uani 1 1 d . . . . .
C63 C 0.4396(2) -0.0116(2) 0.56966(12) 0.0373(10) Uani 1 1 d . . . . .
C64 C 0.2369(2) 0.2074(2) 0.49955(12) 0.0361(10) Uani 1 1 d . . . . .
C65 C 0.3918(2) 0.3655(2) 0.44239(13) 0.0388(10) Uani 1 1 d . . . . .
H65 H 0.4277 0.3498 0.4597 0.047 Uiso 1 1 calc R . . . .
C66 C 0.1607(3) 0.1920(2) 0.26485(14) 0.0465(12) Uani 1 1 d . . . . .
C67 C 0.4437(2) 0.0455(2) 0.59277(12) 0.0358(10) Uani 1 1 d . . . . .
C68 C 0.2889(3) 0.3660(3) 0.62570(14) 0.0461(12) Uani 1 1 d . . . . .
C71 C 0.2445(3) 0.5499(2) 0.52570(14) 0.0462(12) Uani 1 1 d . . . . .
C72 C 0.2579(2) -0.0942(2) 0.35053(12) 0.0363(10) Uani 1 1 d . . . . .
C73 C 0.1771(2) 0.2184(2) 0.42380(12) 0.0358(10) Uani 1 1 d . . . . .
C75 C 0.2591(2) 0.6411(2) 0.37645(14) 0.0432(11) Uani 1 1 d . . . . .
H75 H 0.2351 0.6534 0.3529 0.052 Uiso 1 1 calc R . . . .
C76 C 0.2844(3) 0.1406(2) 0.37582(14) 0.0448(11) Uani 1 1 d . . . . .
H76 H 0.2722 0.1649 0.3535 0.054 Uiso 1 1 calc R . . . .
C78 C 0.4589(3) 0.4419(3) 0.59009(13) 0.0445(11) Uani 1 1 d . . . . .
C79 C 0.3564(2) -0.0801(2) 0.52643(12) 0.0391(10) Uani 1 1 d . . . . .
H79 H 0.3635 -0.1150 0.5440 0.047 Uiso 1 1 calc R . . . .
C80 C 0.1123(2) -0.0275(2) 0.37537(14) 0.0416(11) Uani 1 1 d . . . . .
C81 C 0.2531(2) 0.0814(2) 0.38126(13) 0.0396(10) Uani 1 1 d . . . . .
H81 H 0.2189 0.0670 0.3624 0.048 Uiso 1 1 calc R . . . .
C83 C 0.3291(2) 0.6027(2) 0.44560(14) 0.0440(11) Uani 1 1 d . . . . .
H83 H 0.3529 0.5900 0.4692 0.053 Uiso 1 1 calc R . . . .
C84 C 0.3488(2) -0.1187(2) 0.39800(14) 0.0420(11) Uani 1 1 d . . . . .
H84 H 0.3704 -0.1161 0.4231 0.050 Uiso 1 1 calc R . . . .
C85 C 0.2660(2) 0.2056(2) 0.54119(12) 0.0396(10) Uani 1 1 d . . . . .
C86 C 0.3422(3) 0.0861(3) 0.63684(15) 0.0508(13) Uani 1 1 d . . . . .
H86A H 0.3721 0.0508 0.6478 0.061 Uiso 1 1 calc R . . . .
H86B H 0.3072 0.0656 0.6187 0.061 Uiso 1 1 calc R . . . .
C87 C 0.3029(2) 0.5070(2) 0.52864(13) 0.0414(11) Uani 1 1 d . . . . .
C88 C 0.3284(2) 0.3703(2) 0.37963(13) 0.0410(11) Uani 1 1 d . . . . .
H88 H 0.3213 0.3591 0.3541 0.049 Uiso 1 1 calc R . . . .
C89 C 0.2308(2) 0.2583(2) 0.43871(13) 0.0415(11) Uani 1 1 d . . . . .
H89 H 0.2464 0.2893 0.4234 0.050 Uiso 1 1 calc R . . . .
C93 C 0.0373(2) 0.4496(2) 0.27706(14) 0.0457(12) Uani 1 1 d . . . . .
C95 C 0.3532(2) 0.4979(2) 0.56016(13) 0.0426(11) Uani 1 1 d . . . . .
H95 H 0.3527 0.5207 0.5826 0.051 Uiso 1 1 calc R . . . .
C96 C 0.3345(2) 0.0200(2) 0.47282(11) 0.0319(9) Uani 1 1 d . . . . .
C97 C 0.3146(3) 0.1197(3) 0.66754(15) 0.0505(13) Uani 1 1 d . . . . .
C98 C 0.1434(2) 0.2255(2) 0.38308(13) 0.0415(11) Uani 1 1 d . . . . .
C99 C 0.1925(2) -0.1907(2) 0.43014(16) 0.0480(12) Uani 1 1 d . . . . .
H99 H 0.1637 -0.1844 0.4072 0.058 Uiso 1 1 calc R . . . .
C100 C 0.0452(2) 0.5060(2) 0.30080(14) 0.0423(11) Uani 1 1 d . . . . .
C101 C 0.2074(2) 0.2859(2) 0.29611(14) 0.0440(11) Uani 1 1 d . . . . .
H101 H 0.2073 0.3188 0.3145 0.053 Uiso 1 1 calc R . . . .
C102 C 0.3795(2) 0.0307(2) 0.50575(12) 0.0366(10) Uani 1 1 d . . . . .
H102 H 0.4025 0.0710 0.5095 0.044 Uiso 1 1 calc R . . . .
C103 C 0.4208(2) 0.3219(2) 0.59782(12) 0.0377(10) Uani 1 1 d . . . . .
H10A H 0.3873 0.3354 0.5764 0.045 Uiso 1 1 calc R . . . .
H10B H 0.4436 0.2837 0.5899 0.045 Uiso 1 1 calc R . . . .
C105 C 0.0431(2) -0.0184(2) 0.27041(14) 0.0454(12) Uani 1 1 d . . . . .
C106 C 0.5246(3) 0.3705(3) 0.63652(14) 0.0528(13) Uani 1 1 d . . . . .
H106 H 0.5318 0.3289 0.6484 0.063 Uiso 1 1 calc R . . . .
C107 C 0.4832(3) -0.0644(2) 0.58019(14) 0.0471(12) Uani 1 1 d . . . . .
H107 H 0.4804 -0.1025 0.5649 0.056 Uiso 1 1 calc R . . . .
C108 C 0.3829(2) 0.3473(2) 0.40435(13) 0.0413(11) Uani 1 1 d . . . . .
H108 H 0.4132 0.3202 0.3958 0.050 Uiso 1 1 calc R . . . .
C109 C 0.2869(3) -0.1252(3) 0.32405(15) 0.0485(12) Uani 1 1 d . . . . .
H109 H 0.2655 -0.1272 0.2989 0.058 Uiso 1 1 calc R . . . .
C110 C 0.4691(2) 0.3798(3) 0.60771(12) 0.0399(10) Uani 1 1 d . . . . .
C111 C 0.1544(3) 0.1719(2) 0.44694(13) 0.0442(11) Uani 1 1 d . . . . .
H111 H 0.1201 0.1434 0.4368 0.053 Uiso 1 1 calc R . . . .
C112 C 0.1277(3) 0.3333(3) 0.49529(16) 0.0552(14) Uani 1 1 d . . . . .
H112 H 0.1312 0.3074 0.5171 0.066 Uiso 1 1 calc R . . . .
C113 C 0.0359(3) -0.0691(3) 0.24340(15) 0.0572(15) Uani 1 1 d . . . . .
H113 H 0.0598 -0.1086 0.2486 0.069 Uiso 1 1 calc R . . . .
C115 C 0.2765(3) -0.2091(2) 0.49749(16) 0.0482(12) Uani 1 1 d . . . . .
H115 H 0.3048 -0.2147 0.5207 0.058 Uiso 1 1 calc R . . . .
C116 C 0.0089(3) 0.0418(2) 0.26247(15) 0.0519(14) Uani 1 1 d . . . . .
C117 C 0.3787(3) -0.1507(3) 0.37227(15) 0.0499(12) Uani 1 1 d . . . . .
H117 H 0.4194 -0.1704 0.3802 0.060 Uiso 1 1 calc R . . . .
C118 C 0.0182(3) 0.1029(2) 0.28861(15) 0.0503(13) Uani 1 1 d . . . . .
H11A H -0.0244 0.1185 0.2916 0.060 Uiso 1 1 calc R . . . .
H11B H 0.0419 0.0889 0.3133 0.060 Uiso 1 1 calc R . . . .
C119 C 0.3964(2) 0.1049(2) 0.58367(12) 0.0380(10) Uani 1 1 d . . . . .
H11C H 0.4167 0.1396 0.5711 0.046 Uiso 1 1 calc R . . . .
H11D H 0.3576 0.0898 0.5662 0.046 Uiso 1 1 calc R . . . .
C120 C 0.3502(2) 0.1262(2) 0.43739(13) 0.0384(10) Uani 1 1 d . . . . .
H120 H 0.3819 0.1420 0.4574 0.046 Uiso 1 1 calc R . . . .
C121 C 0.4039(2) 0.4541(2) 0.55761(12) 0.0421(11) Uani 1 1 d . . . . .
C122 C 0.1753(3) 0.3794(2) 0.49197(14) 0.0451(11) Uani 1 1 d . . . . .
H122 H 0.2111 0.3832 0.5118 0.054 Uiso 1 1 calc R . . . .
C123 C 0.0741(3) 0.3258(3) 0.46565(16) 0.0536(13) Uani 1 1 d . . . . .
H123 H 0.0414 0.2949 0.4670 0.064 Uiso 1 1 calc R . . . .
C124 C -0.0006(3) 0.4560(3) 0.24077(16) 0.0596(15) Uani 1 1 d . . . . .
H124 H -0.0055 0.4191 0.2245 0.072 Uiso 1 1 calc R . . . .
C125 C 0.2079(3) 0.1915(3) 0.24258(16) 0.0584(14) Uani 1 1 d . . . . .
H125 H 0.2072 0.1586 0.2242 0.070 Uiso 1 1 calc R . . . .
C127 C 0.1502(2) -0.0565(2) 0.30874(13) 0.0399(11) Uani 1 1 d . . . . .
H127 H 0.1642 -0.0662 0.2865 0.048 Uiso 1 1 calc R . . . .
C128 C 0.0150(3) 0.5668(3) 0.28727(15) 0.0521(13) Uani 1 1 d . . . . .
H128 H 0.0215 0.6048 0.3026 0.062 Uiso 1 1 calc R . . . .
C129 C 0.3484(3) -0.1535(3) 0.33517(16) 0.0512(13) Uani 1 1 d . . . . .
H129 H 0.3686 -0.1741 0.3175 0.061 Uiso 1 1 calc R . . . .
C130 C 0.5306(3) -0.0615(3) 0.61303(14) 0.0509(13) Uani 1 1 d . . . . .
H130 H 0.5589 -0.0975 0.6197 0.061 Uiso 1 1 calc R . . . .
C131 C 0.3512(3) 0.6557(3) 0.42682(15) 0.0525(13) Uani 1 1 d . . . . .
H131 H 0.3897 0.6777 0.4375 0.063 Uiso 1 1 calc R . . . .
C133 C 0.1958(3) -0.2517(3) 0.44684(18) 0.0605(15) Uani 1 1 d . . . . .
H133 H 0.1692 -0.2864 0.4355 0.073 Uiso 1 1 calc R . . . .
C134 C 0.2552(3) 0.2400(3) 0.24805(17) 0.0584(14) Uani 1 1 d . . . . .
H134 H 0.2867 0.2407 0.2332 0.070 Uiso 1 1 calc R . . . .
C136 C 0.3581(3) 0.3547(3) 0.64595(15) 0.0518(13) Uani 1 1 d . . . . .
H13A H 0.3828 0.3958 0.6454 0.062 Uiso 1 1 calc R . . . .
H13B H 0.3587 0.3437 0.6722 0.062 Uiso 1 1 calc R . . . .
C137 C 0.0715(3) 0.3834(2) 0.28853(15) 0.0483(12) Uani 1 1 d . . . . .
H13C H 0.1010 0.3744 0.2715 0.058 Uiso 1 1 calc R . . . .
H13D H 0.0979 0.3886 0.3138 0.058 Uiso 1 1 calc R . . . .
C138 C 0.0716(3) 0.3661(3) 0.43416(15) 0.0525(13) Uani 1 1 d . . . . .
H138 H 0.0369 0.3619 0.4137 0.063 Uiso 1 1 calc R . . . .
C140 C 0.5568(3) 0.4846(3) 0.63050(16) 0.0660(17) Uani 1 1 d . . . . .
H140 H 0.5855 0.5199 0.6385 0.079 Uiso 1 1 calc R . . . .
C141 C 0.1499(3) 0.5838(2) 0.48471(16) 0.0490(12) Uani 1 1 d . . . . .
H141 H 0.1223 0.5821 0.4611 0.059 Uiso 1 1 calc R . . . .
C142 C 0.3164(3) 0.6755(3) 0.39252(16) 0.0522(13) Uani 1 1 d . . . . .
H142 H 0.3305 0.7116 0.3799 0.063 Uiso 1 1 calc R . . . .
C143 C -0.0338(3) 0.0483(3) 0.22735(17) 0.0630(16) Uani 1 1 d . . . . .
H143 H -0.0570 0.0882 0.2218 0.076 Uiso 1 1 calc R . . . .
C144 C 0.5028(3) 0.4954(3) 0.60187(15) 0.0624(16) Uani 1 1 d . . . . .
H144 H 0.4955 0.5374 0.5905 0.075 Uiso 1 1 calc R . . . .
C147 C 0.2702(3) 0.2167(3) 0.68659(15) 0.0548(13) Uani 1 1 d . . . . .
H147 H 0.2568 0.2610 0.6818 0.066 Uiso 1 1 calc R . . . .
C148 C 0.5360(3) -0.0054(3) 0.63569(14) 0.0511(13) Uani 1 1 d . . . . .
H148 H 0.5681 -0.0028 0.6576 0.061 Uiso 1 1 calc R . . . .
C149 C 0.1931(3) 0.3173(3) 0.59470(15) 0.0517(13) Uani 1 1 d . . . . .
H149 H 0.1698 0.2791 0.5850 0.062 Uiso 1 1 calc R . . . .
C150 C 0.2637(3) 0.1871(4) 0.72042(17) 0.075(2) Uani 1 1 d . . . . .
H150 H 0.2467 0.2113 0.7383 0.091 Uiso 1 1 calc R . . . .
C151 C 0.2305(3) 0.5886(3) 0.55476(16) 0.0583(14) Uani 1 1 d . . . . .
H151 H 0.2584 0.5897 0.5783 0.070 Uiso 1 1 calc R . . . .
C152 C 0.3088(3) 0.0873(4) 0.70037(17) 0.074(2) Uani 1 1 d . . . . .
H152 H 0.3223 0.0429 0.7045 0.089 Uiso 1 1 calc R . . . .
C153 C 0.2599(3) 0.4293(3) 0.62355(18) 0.0626(15) Uani 1 1 d . . . . .
H153 H 0.2835 0.4669 0.6338 0.075 Uiso 1 1 calc R . . . .
C154 C -0.0426(3) -0.0027(3) 0.20071(18) 0.0708(19) Uani 1 1 d . . . . .
H154 H -0.0721 0.0022 0.1779 0.085 Uiso 1 1 calc R . . . .
C156 C 0.1614(3) 0.3792(4) 0.59158(17) 0.0658(17) Uani 1 1 d . . . . .
H156 H 0.1177 0.3827 0.5799 0.079 Uiso 1 1 calc R . . . .
C158 C 0.1321(3) 0.6232(3) 0.51247(19) 0.0636(16) Uani 1 1 d . . . . .
H158 H 0.0933 0.6474 0.5075 0.076 Uiso 1 1 calc R . . . .
C159 C -0.0501(3) 0.2897(3) 0.32714(18) 0.0642(16) Uani 1 1 d . . . . .
C160 C 0.1117(3) 0.1373(3) 0.26283(18) 0.0602(15) Uani 1 1 d . . . . .
H16A H 0.0997 0.1216 0.2369 0.072 Uiso 1 1 calc R . . . .
H16B H 0.1312 0.0999 0.2783 0.072 Uiso 1 1 calc R . . . .
C161 C 0.2381(3) -0.2625(3) 0.48050(19) 0.0603(15) Uani 1 1 d . . . . .
H161 H 0.2413 -0.3048 0.4918 0.072 Uiso 1 1 calc R . . . .
C163 C 0.1963(4) 0.4348(3) 0.60611(19) 0.0726(19) Uani 1 1 d . . . . .
H163 H 0.1763 0.4768 0.6040 0.087 Uiso 1 1 calc R . . . .
C165 C -0.0235(3) 0.5713(3) 0.25219(18) 0.0639(17) Uani 1 1 d . . . . .
H165 H -0.0448 0.6114 0.2442 0.077 Uiso 1 1 calc R . . . .
C166 C 0.2556(3) 0.2879(3) 0.27584(16) 0.0544(13) Uani 1 1 d . . . . .
H166 H 0.2879 0.3207 0.2806 0.065 Uiso 1 1 calc R . . . .
C167 C -0.0340(3) 0.3355(3) 0.2979(2) 0.073(2) Uani 1 1 d . . . . .
H16C H -0.0672 0.3308 0.2750 0.087 Uiso 1 1 calc R . . . .
H16D H -0.0356 0.3815 0.3066 0.087 Uiso 1 1 calc R . . . .
C168 C -0.0309(3) 0.5158(3) 0.22850(17) 0.0688(18) Uani 1 1 d . . . . .
H168 H -0.0563 0.5190 0.2043 0.083 Uiso 1 1 calc R . . . .
C170 C -0.0065(4) -0.0617(3) 0.20872(18) 0.076(2) Uani 1 1 d . . . . .
H170 H -0.0107 -0.0960 0.1909 0.091 Uiso 1 1 calc R . . . .
C171 C 0.1726(3) 0.6262(3) 0.54747(19) 0.0683(17) Uani 1 1 d . . . . .
H171 H 0.1617 0.6532 0.5663 0.082 Uiso 1 1 calc R . . . .
C172 C 0.5686(3) 0.4221(3) 0.64739(14) 0.0582(15) Uani 1 1 d . . . . .
H172 H 0.6058 0.4148 0.6659 0.070 Uiso 1 1 calc R . . . .
C173 C -0.0221(4) 0.1945(4) 0.3651(2) 0.088(2) Uani 1 1 d . . . . .
H173 H 0.0069 0.1598 0.3736 0.105 Uiso 1 1 calc R . . . .
C174 C -0.1205(6) 0.2538(7) 0.3678(4) 0.178(7) Uani 1 1 d . . . . .
H174 H -0.1575 0.2598 0.3779 0.214 Uiso 1 1 calc R . . . .
C176 C 0.2827(4) 0.1217(4) 0.72708(19) 0.089(2) Uani 1 1 d . . . . .
H176 H 0.2781 0.1006 0.7494 0.106 Uiso 1 1 calc R . . . .
C195 C -0.1066(4) 0.2978(5) 0.3414(3) 0.113(3) Uani 1 1 d . . . . .
H195 H -0.1349 0.3332 0.3330 0.136 Uiso 1 1 calc R . . . .
C198 C -0.0790(5) 0.2003(7) 0.3793(3) 0.166(6) Uani 1 1 d . . . . .
H198 H -0.0889 0.1687 0.3962 0.199 Uiso 1 1 calc R . . . .
Fe3 Fe 0.23601(3) 0.49063(3) 0.45334(2) 0.03305(16) Uani 1 1 d . . . . .
Fe4 Fe 0.23595(3) -0.04910(3) 0.42202(2) 0.03062(15) Uani 1 1 d . . . . .
N4 N 0.30105(18) -0.03771(17) 0.46697(10) 0.0330(8) Uani 1 1 d . . . . .
N6 N 0.26984(18) 0.04380(18) 0.41251(10) 0.0341(8) Uani 1 1 d . . . . .
N8 N 0.17113(18) 0.50276(18) 0.40904(10) 0.0352(8) Uani 1 1 d . . . . .
N9 N 0.17251(19) -0.05116(18) 0.37601(10) 0.0372(8) Uani 1 1 d . . . . .
N10 N 0.22956(19) -0.1386(2) 0.44564(11) 0.0409(9) Uani 1 1 d . . . . .
N12 N 0.29183(18) 0.42898(18) 0.42972(10) 0.0355(8) Uani 1 1 d . . . . .
N15 N 0.27409(18) 0.56884(19) 0.43092(10) 0.0367(8) Uani 1 1 d . . . . .
N18 N 0.17287(19) 0.41903(18) 0.46162(10) 0.0393(9) Uani 1 1 d . . . . .
N20 N 0.38905(19) 0.3003(2) 0.62874(10) 0.0375(8) Uani 1 1 d D . . . .
N21 N 0.2049(2) 0.5481(2) 0.49028(11) 0.0443(9) Uani 1 1 d . . . . .
N22 N 0.1602(2) 0.23938(18) 0.29115(11) 0.0408(9) Uani 1 1 d . . . . .
N23 N 0.30385(19) 0.47495(19) 0.49563(10) 0.0381(8) Uani 1 1 d . . . . .
N26 N 0.28844(18) -0.09078(18) 0.38763(10) 0.0360(8) Uani 1 1 d . . . . .
N32 N 0.37651(19) 0.13483(19) 0.61744(10) 0.0367(8) Uani 1 1 d D . . . .
N36 N 0.25663(19) 0.3108(2) 0.61133(11) 0.0422(9) Uani 1 1 d . . . . .
N38 N 0.1577(2) -0.01616(18) 0.44068(11) 0.0423(9) Uani 1 1 d . . . . .
N48 N 0.0527(2) 0.1591(2) 0.27569(12) 0.0491(11) Uani 1 1 d D . . . .
H48 H 0.027(2) 0.168(3) 0.2530(9) 0.059 Uiso 1 1 d DR . . . .
N82 N 0.2953(2) 0.1831(2) 0.66055(11) 0.0443(9) Uani 1 1 d . . . . .
N91 N 0.0288(3) 0.3240(2) 0.28849(14) 0.0574(12) Uani 1 1 d D . . . .
H91 H 0.026(3) 0.317(3) 0.2637(7) 0.069 Uiso 1 1 d DR . . . .
N92 N -0.0083(2) 0.2385(2) 0.33925(12) 0.0525(11) Uani 1 1 d . . . . .
O3 O 0.31625(16) 0.24230(17) 0.55270(9) 0.0433(8) Uani 1 1 d . . . . .
O5 O 0.13797(18) 0.28329(16) 0.36833(9) 0.0464(8) Uani 1 1 d . . . . .
O11 O 0.12016(17) 0.17355(17) 0.36477(9) 0.0464(8) Uani 1 1 d . . . . .
O24 O 0.24053(17) 0.17321(18) 0.56397(9) 0.0477(8) Uani 1 1 d . . . . .
Zn1 Zn 0.31730(3) 0.22403(3) 0.61006(2) 0.03603(15) Uani 1 1 d . . . . .
Zn2 Zn 0.07824(3) 0.23720(3) 0.31683(2) 0.04146(16) Uani 1 1 d . . . . .
F41 F 0.91914(18) 0.18458(15) 0.65878(11) 0.0725(10) Uani 1 1 d . . . . .
F42 F 0.96426(18) 0.27132(18) 0.69534(14) 0.0949(14) Uani 1 1 d . . . . .
F43 F 0.89085(17) 0.29205(16) 0.64110(10) 0.0666(9) Uani 1 1 d . . . . .
F44 F 0.86444(16) 0.31072(14) 0.69813(8) 0.0570(8) Uani 1 1 d . . . . .
F45 F 0.82003(16) 0.22394(15) 0.66142(9) 0.0618(8) Uani 1 1 d . . . . .
F46 F 0.8909(2) 0.20385(16) 0.71536(10) 0.0831(12) Uani 1 1 d . . . . .
P40 P 0.89253(8) 0.24739(6) 0.67840(4) 0.0526(3) Uani 1 1 d . . . . .
F31 F 0.7139(2) 0.4578(2) 0.69516(14) 0.1140(18) Uani 1 1 d . . . . .
F32 F 0.8141(2) 0.4530(2) 0.72694(10) 0.0853(12) Uani 1 1 d . . . . .
F33 F 0.7367(2) 0.4674(2) 0.75979(13) 0.0992(14) Uani 1 1 d . . . . .
F34 F 0.8024(3) 0.5526(2) 0.75299(11) 0.1147(18) Uani 1 1 d . . . . .
F35 F 0.7009(2) 0.5580(2) 0.72272(16) 0.1161(18) Uani 1 1 d . . . . .
F36 F 0.78083(17) 0.54417(16) 0.69101(9) 0.0643(9) Uani 1 1 d . . . . .
P30 P 0.75644(8) 0.50465(7) 0.72435(4) 0.0541(4) Uani 1 1 d . . . . .
F11 F 0.2585(2) 0.6751(3) 0.69146(12) 0.1117(17) Uani 1 1 d . . . . .
F12 F 0.3620(2) 0.6670(3) 0.68282(13) 0.1059(15) Uani 1 1 d . . . . .
F13 F 0.2802(2) 0.6841(2) 0.63338(11) 0.0855(11) Uani 1 1 d . . . . .
F14 F 0.3116(2) 0.5756(3) 0.69836(12) 0.1097(16) Uani 1 1 d . . . . .
F15 F 0.22895(18) 0.5922(2) 0.64759(11) 0.0828(11) Uani 1 1 d . . . . .
F16 F 0.33278(17) 0.58521(19) 0.64018(9) 0.0707(9) Uani 1 1 d . . . . .
P10 P 0.29585(9) 0.63000(9) 0.66604(4) 0.0661(4) Uani 1 1 d . . . . .
F21 F 0.48841(18) 0.70088(17) 0.48887(10) 0.0781(12) Uani 1 1 d . . . . .
F22 F 0.56827(15) 0.7771(3) 0.49009(10) 0.0894(14) Uani 1 1 d . . . . .
F23 F 0.47677(18) 0.7826(2) 0.44517(9) 0.0782(11) Uani 1 1 d . . . . .
F24 F 0.49806(18) 0.86069(17) 0.49149(10) 0.0729(10) Uani 1 1 d . . . . .
F25 F 0.41800(14) 0.78548(17) 0.48994(11) 0.0717(10) Uani 1 1 d . . . . .
F26 F 0.51025(18) 0.77820(17) 0.53551(8) 0.0658(9) Uani 1 1 d . . . . .
P20 P 0.49304(6) 0.78081(7) 0.49021(4) 0.0461(3) Uani 1 1 d . . . . .
F51 F 0.0903(6) 0.8867(6) 0.5416(3) 0.130 Uiso 0.5 1 d . . P A 1
F52 F 0.0928(6) 0.8338(6) 0.4799(3) 0.130 Uiso 0.5 1 d . . P A 1
F53 F 0.0905(6) 0.7745(6) 0.5333(3) 0.130 Uiso 0.5 1 d . . P A 1
F54 F -0.0233(6) 0.8226(6) 0.5117(3) 0.130 Uiso 0.5 1 d . . P B 2
F55 F 0.0517(6) 0.7518(7) 0.4951(4) 0.130 Uiso 0.5 1 d . . P B 2
F56 F 0.0084(6) 0.8776(7) 0.4833(4) 0.130 Uiso 0.5 1 d . . P A 1
P50 P 0.0475(3) 0.8203(4) 0.5059(2) 0.130 Uiso 0.5 1 d . . P A 1
F61 F 0.0065(5) 0.8167(6) 0.5363(3) 0.110 Uiso 0.5 1 d . . P A 1
F62 F 0.0356(5) 0.8158(5) 0.4407(3) 0.110 Uiso 0.5 1 d . . P B 2
F64 F -0.0467(5) 0.7696(5) 0.4615(3) 0.110 Uiso 0.5 1 d . . P B 2
F65 F -0.0256(5) 0.8750(6) 0.4614(3) 0.110 Uiso 0.5 1 d . . P B 2
F66 F 0.0061(6) 0.7468(6) 0.4757(3) 0.110 Uiso 0.5 1 d . . P A 1
P60 P 0.0158(3) 0.8104(3) 0.47768(17) 0.110 Uiso 0.5 1 d . . P B 2
O45 O 0.49993(19) 0.7925(2) 0.34039(11) 0.0625(11) Uani 1 1 d . . . . .
O77 O 0.4478(2) 0.7711(2) 0.28453(11) 0.0736(13) Uani 1 1 d . . . . .
N50 N 0.5044(4) 0.7939(4) 0.3095(3) 0.0361(12) Uiso 0.5 1 d . . P C 1
O8 O 0.5525(4) 0.8123(4) 0.3005(2) 0.059(2) Uani 0.5 1 d . . P C 1
N50A N 0.4941(4) 0.7737(4) 0.3054(3) 0.0361(12) Uiso 0.5 1 d . . P C 2
O169 O 0.5388(4) 0.7430(5) 0.2923(2) 0.073(3) Uani 0.5 1 d . . P C 2
N200 N 0.5896(4) 0.7583(4) 0.66323(17) 0.095(2) Uani 1 1 d . . . D 2
C201 C 0.5961(4) 0.8010(4) 0.68422(17) 0.0745(19) Uani 1 1 d . . . D 2
C202 C 0.6072(5) 0.8571(4) 0.71040(19) 0.104(3) Uani 1 1 d . . . D 2
H20A H 0.6075 0.8412 0.7356 0.156 Uiso 1 1 calc GR . . D 2
H20B H 0.5731 0.8897 0.7034 0.156 Uiso 1 1 calc GR . . D 2
H20C H 0.6484 0.8776 0.7096 0.156 Uiso 1 1 calc GR . . D 2
H20 H 0.4177(18) 0.282(2) 0.6475(10) 0.036(13) Uiso 1 1 d D . . . .
H32 H 0.407(2) 0.151(3) 0.6365(12) 0.07(2) Uiso 1 1 d D . . . .
F3 F 0.0742(5) 0.8748(6) 0.5104(3) 0.110 Uiso 0.5 1 d . . P B 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
C2 C6 1.359(8) . ?
C2 N38 1.357(6) . ?
C3 C4 1.383(8) . ?
C3 C6 1.368(8) . ?
C4 C47 1.377(7) . ?
C19 C40 1.379(6) . ?
C19 C59 1.398(6) . ?
C25 C39 1.467(6) . ?
C25 C65 1.371(6) . ?
C25 N12 1.375(5) . ?
C31 C96 1.469(6) . ?
C31 C120 1.371(6) . ?
C31 N6 1.368(5) . ?
C34 C40 1.477(6) . ?
C34 C75 1.381(6) . ?
C34 N15 1.365(6) . ?
C37 C64 1.385(6) . ?
C37 C111 1.392(6) . ?
C39 C58 1.395(6) . ?
C39 N23 1.347(6) . ?
C40 N8 1.341(6) . ?
C41 C64 1.379(6) . ?
C41 C89 1.381(6) . ?
C42 C63 1.488(6) . ?
C42 C79 1.392(6) . ?
C42 C102 1.416(6) . ?
C43 C44 1.487(6) . ?
C43 C79 1.386(6) . ?
C43 N4 1.352(5) . ?
C44 C115 1.369(6) . ?
C44 N10 1.362(6) . ?
C46 C62 1.397(7) . ?
C46 C80 1.398(7) . ?
C47 C80 1.477(7) . ?
C47 N38 1.359(6) . ?
C51 C53 1.394(6) . ?
C51 C59 1.390(6) . ?
C52 C88 1.391(7) . ?
C52 N12 1.338(5) . ?
C53 C57 1.459(6) . ?
C53 N8 1.354(6) . ?
C54 C67 1.388(6) . ?
C54 C148 1.402(7) . ?
C56 C72 1.466(7) . ?
C56 C127 1.382(6) . ?
C56 N9 1.358(6) . ?
C57 C138 1.378(7) . ?
C57 N18 1.360(6) . ?
C58 C121 1.408(7) . ?
C59 C100 1.486(6) . ?
C60 C76 1.380(7) . ?
C60 C120 1.384(6) . ?
C62 C105 1.490(6) . ?
C62 C127 1.382(7) . ?
C63 C67 1.400(6) . ?
C63 C107 1.392(6) . ?
C64 C85 1.504(6) . ?
C65 C108 1.395(6) . ?
C66 C125 1.394(8) . ?
C66 C160 1.486(7) . ?
C66 N22 1.338(6) . ?
C67 C119 1.534(6) . ?
C68 C136 1.504(7) . ?
C68 C153 1.391(7) . ?
C68 N36 1.337(6) . ?
C71 C87 1.478(7) . ?
C71 C151 1.377(7) . ?
C71 N21 1.377(6) . ?
C72 C109 1.376(7) . ?
C72 N26 1.364(5) . ?
C73 C89 1.392(6) . ?
C73 C98 1.504(6) . ?
C73 C111 1.392(6) . ?
C75 C142 1.400(7) . ?
C76 C81 1.378(7) . ?
C78 C110 1.384(7) . ?
C78 C121 1.488(6) . ?
C78 C144 1.413(7) . ?
C80 N9 1.341(6) . ?
C81 N6 1.340(5) . ?
C83 C131 1.382(7) . ?
C83 N15 1.347(6) . ?
C84 C117 1.375(7) . ?
C84 N26 1.362(6) . ?
C85 O3 1.279(6) . ?
C85 O24 1.246(6) . ?
C85 Zn1 2.528(4) . ?
C86 C97 1.504(8) . ?
C86 N32 1.464(6) . ?
C87 C95 1.397(6) . ?
C87 N23 1.355(6) . ?
C88 C108 1.378(7) . ?
C93 C100 1.400(7) . ?
C93 C124 1.393(7) . ?
C93 C137 1.515(7) . ?
C95 C121 1.390(7) . ?
C96 C102 1.376(6) . ?
C96 N4 1.337(5) . ?
C97 C152 1.374(7) . ?
C97 N82 1.332(7) . ?
C98 O5 1.261(6) . ?
C98 O11 1.268(5) . ?
C98 Zn2 2.513(4) . ?
C99 C133 1.349(8) . ?
C99 N10 1.344(6) . ?
C100 C128 1.403(7) . ?
C101 C166 1.362(8) . ?
C101 N22 1.339(6) . ?
C103 C110 1.525(6) . ?
C103 N20 1.474(6) . ?
C105 C113 1.388(7) . ?
C105 C116 1.394(7) . ?
C106 C110 1.407(6) . ?
C106 C172 1.380(7) . ?
C107 C130 1.386(7) . ?
C109 C129 1.387(7) . ?
C112 C122 1.377(7) . ?
C112 C123 1.393(8) . ?
C113 C170 1.389(7) . ?
C115 C161 1.397(7) . ?
C116 C118 1.525(7) . ?
C116 C143 1.402(7) . ?
C117 C129 1.362(7) . ?
C118 N48 1.457(7) . ?
C119 N32 1.488(6) . ?
C122 N18 1.341(6) . ?
C123 C138 1.381(7) . ?
C124 C168 1.378(8) . ?
C125 C134 1.366(8) . ?
C128 C165 1.361(7) . ?
C130 C148 1.373(7) . ?
C131 C142 1.362(7) . ?
C133 C161 1.369(8) . ?
C134 C166 1.382(8) . ?
C136 N20 1.461(6) . ?
C137 N91 1.482(7) . ?
C140 C144 1.387(8) . ?
C140 C172 1.384(9) . ?
C141 C158 1.381(8) . ?
C141 N21 1.334(6) . ?
C143 C154 1.384(8) . ?
C147 C150 1.386(8) . ?
C147 N82 1.343(7) . ?
C149 C156 1.392(8) . ?
C149 N36 1.351(6) . ?
C150 C176 1.365(10) . ?
C151 C171 1.405(8) . ?
C152 C176 1.382(10) . ?
C153 C163 1.359(9) . ?
C154 C170 1.393(8) . ?
C156 C163 1.370(10) . ?
C158 C171 1.374(9) . ?
C159 C167 1.483(9) . ?
C159 C195 1.391(10) . ?
C159 N92 1.356(7) . ?
C160 N48 1.471(7) . ?
C165 C168 1.384(9) . ?
C167 N91 1.442(8) . ?
C173 C198 1.392(11) . ?
C173 N92 1.351(8) . ?
C174 C195 1.364(13) . ?
C174 C198 1.383(13) . ?
Fe3 N8 1.894(4) . ?
Fe3 N12 1.999(4) . ?
Fe3 N15 1.991(4) . ?
Fe3 N18 2.005(4) . ?
Fe3 N21 1.963(4) . ?
Fe3 N23 1.890(4) . ?
Fe4 N4 1.911(3) . ?
Fe4 N6 2.031(4) . ?
Fe4 N9 1.907(4) . ?
Fe4 N10 1.988(4) . ?
Fe4 N26 1.996(4) . ?
Fe4 N38 2.004(4) . ?
N20 Zn1 2.144(4) . ?
N22 Zn2 2.109(4) . ?
N32 Zn1 2.148(4) . ?
N36 Zn1 2.147(4) . ?
N48 Zn2 2.139(4) . ?
N82 Zn1 2.128(4) . ?
N91 Zn2 2.159(5) . ?
N92 Zn2 2.129(5) . ?
O3 Zn1 2.097(3) . ?
O5 Zn2 2.218(3) . ?
O11 Zn2 2.179(3) . ?
O24 Zn1 2.301(3) . ?
F41 P40 1.590(4) . ?
F42 P40 1.577(4) . ?
F43 P40 1.606(4) . ?
F44 P40 1.614(3) . ?
F45 P40 1.589(3) . ?
F46 P40 1.596(4) . ?
F31 P30 1.546(4) . ?
F32 P30 1.574(4) . ?
F33 P30 1.602(4) . ?
F34 P30 1.581(4) . ?
F35 P30 1.566(4) . ?
F36 P30 1.604(3) . ?
F11 P10 1.594(4) . ?
F12 P10 1.578(5) . ?
F13 P10 1.580(4) . ?
F14 P10 1.576(5) . ?
F15 P10 1.611(4) . ?
F16 P10 1.598(4) . ?
F21 P20 1.591(4) . ?
F22 P20 1.579(3) . ?
F23 P20 1.593(3) . ?
F24 P20 1.590(4) . ?
F25 P20 1.573(3) . ?
F26 P20 1.602(3) . ?
F51 P50 1.935(14) . ?
F52 P50 1.487(13) . ?
F53 P50 1.502(13) . ?
F54 P60 1.625(13) . ?
F55 P60 1.457(13) . ?
F56 P50 1.537(14) . ?
P50 F61 1.525(12) . ?
P50 F66 1.919(13) . ?
F62 P60 1.478(11) . ?
F64 P60 1.550(12) . ?
F65 P60 1.594(12) . ?
P60 F3 1.986(13) . ?
O45 N50 1.137(10) . ?
O45 N50A 1.299(10) . ?
O77 N50 1.413(10) . ?
O77 N50A 1.104(9) . ?
N50 O8 1.178(11) . ?
N50A O169 1.284(12) . ?
N200 C201 1.126(8) . ?
C201 C202 1.450(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
N38 C2 C6 122.0(6) . . ?
C6 C3 C4 120.4(6) . . ?
C47 C4 C3 118.0(6) . . ?
C2 C6 C3 119.3(6) . . ?
C40 C19 C59 119.2(4) . . ?
C65 C25 C39 124.6(4) . . ?
C65 C25 N12 122.5(4) . . ?
N12 C25 C39 112.8(4) . . ?
C120 C31 C96 125.3(4) . . ?
N6 C31 C96 113.2(4) . . ?
N6 C31 C120 121.5(4) . . ?
C75 C34 C40 124.1(4) . . ?
N15 C34 C40 113.8(4) . . ?
N15 C34 C75 122.1(4) . . ?
C64 C37 C111 119.7(4) . . ?
C58 C39 C25 126.6(4) . . ?
N23 C39 C25 112.3(4) . . ?
N23 C39 C58 121.0(4) . . ?
C19 C40 C34 127.0(4) . . ?
N8 C40 C19 121.7(4) . . ?
N8 C40 C34 111.2(4) . . ?
C64 C41 C89 120.5(4) . . ?
C79 C42 C63 120.2(4) . . ?
C79 C42 C102 117.8(4) . . ?
C102 C42 C63 121.9(4) . . ?
C79 C43 C44 127.9(4) . . ?
N4 C43 C44 111.5(4) . . ?
N4 C43 C79 120.6(4) . . ?
C115 C44 C43 124.8(5) . . ?
N10 C44 C43 113.6(4) . . ?
N10 C44 C115 121.6(4) . . ?
C62 C46 C80 119.0(5) . . ?
C4 C47 C80 124.9(5) . . ?
N38 C47 C4 122.0(5) . . ?
N38 C47 C80 113.1(4) . . ?
C59 C51 C53 120.1(4) . . ?
N12 C52 C88 123.2(4) . . ?
C51 C53 C57 127.4(4) . . ?
N8 C53 C51 119.9(4) . . ?
N8 C53 C57 112.7(4) . . ?
C67 C54 C148 122.0(5) . . ?
C127 C56 C72 128.0(4) . . ?
N9 C56 C72 111.4(4) . . ?
N9 C56 C127 120.6(5) . . ?
C138 C57 C53 124.7(5) . . ?
N18 C57 C53 113.1(4) . . ?
N18 C57 C138 122.2(4) . . ?
C39 C58 C121 118.9(4) . . ?
C19 C59 C100 120.0(4) . . ?
C51 C59 C19 118.4(4) . . ?
C51 C59 C100 121.6(4) . . ?
C76 C60 C120 119.2(4) . . ?
C46 C62 C105 120.0(5) . . ?
C127 C62 C46 118.7(4) . . ?
C127 C62 C105 121.3(5) . . ?
C67 C63 C42 123.8(4) . . ?
C107 C63 C42 116.9(4) . . ?
C107 C63 C67 119.4(4) . . ?
C37 C64 C85 119.7(4) . . ?
C41 C64 C37 120.1(4) . . ?
C41 C64 C85 120.0(4) . . ?
C25 C65 C108 119.3(4) . . ?
C125 C66 C160 122.0(5) . . ?
N22 C66 C125 121.5(5) . . ?
N22 C66 C160 116.3(5) . . ?
C54 C67 C63 118.5(4) . . ?
C54 C67 C119 119.1(4) . . ?
C63 C67 C119 122.5(4) . . ?
C153 C68 C136 122.0(5) . . ?
N36 C68 C136 115.4(4) . . ?
N36 C68 C153 122.6(5) . . ?
C151 C71 C87 124.5(5) . . ?
N21 C71 C87 112.7(4) . . ?
N21 C71 C151 122.8(5) . . ?
C109 C72 C56 125.1(4) . . ?
N26 C72 C56 113.4(4) . . ?
N26 C72 C109 121.3(4) . . ?
C89 C73 C98 120.6(4) . . ?
C89 C73 C111 119.6(4) . . ?
C111 C73 C98 119.8(4) . . ?
C34 C75 C142 118.3(5) . . ?
C81 C76 C60 118.6(4) . . ?
C110 C78 C121 122.0(4) . . ?
C110 C78 C144 120.0(5) . . ?
C144 C78 C121 117.9(5) . . ?
C43 C79 C42 119.8(4) . . ?
C46 C80 C47 127.0(5) . . ?
N9 C80 C46 121.0(5) . . ?
N9 C80 C47 111.9(4) . . ?
N6 C81 C76 123.0(4) . . ?
N15 C83 C131 122.2(5) . . ?
N26 C84 C117 121.7(5) . . ?
C64 C85 Zn1 170.2(3) . . ?
O3 C85 C64 116.9(4) . . ?
O3 C85 Zn1 55.9(2) . . ?
O24 C85 C64 122.0(4) . . ?
O24 C85 O3 120.9(4) . . ?
O24 C85 Zn1 65.1(2) . . ?
N32 C86 C97 111.0(4) . . ?
C95 C87 C71 127.6(4) . . ?
N23 C87 C71 111.5(4) . . ?
N23 C87 C95 120.8(4) . . ?
C108 C88 C52 119.1(4) . . ?
C41 C89 C73 119.9(4) . . ?
C100 C93 C137 122.4(4) . . ?
C124 C93 C100 118.5(5) . . ?
C124 C93 C137 119.0(4) . . ?
C121 C95 C87 119.2(4) . . ?
C102 C96 C31 126.1(4) . . ?
N4 C96 C31 112.8(4) . . ?
N4 C96 C102 121.0(4) . . ?
C152 C97 C86 122.8(5) . . ?
N82 C97 C86 115.2(4) . . ?
N82 C97 C152 122.0(5) . . ?
C73 C98 Zn2 175.3(4) . . ?
O5 C98 C73 118.8(4) . . ?
O5 C98 O11 121.9(4) . . ?
O5 C98 Zn2 61.9(2) . . ?
O11 C98 C73 119.3(4) . . ?
O11 C98 Zn2 60.1(2) . . ?
N10 C99 C133 122.1(5) . . ?
C93 C100 C59 122.9(4) . . ?
C93 C100 C128 119.1(4) . . ?
C128 C100 C59 117.9(4) . . ?
N22 C101 C166 123.8(5) . . ?
C96 C102 C42 119.7(4) . . ?
N20 C103 C110 115.0(4) . . ?
C113 C105 C62 117.5(4) . . ?
C113 C105 C116 119.9(4) . . ?
C116 C105 C62 122.6(5) . . ?
C172 C106 C110 121.2(5) . . ?
C130 C107 C63 121.2(5) . . ?
C88 C108 C65 118.7(5) . . ?
C72 C109 C129 119.6(5) . . ?
C78 C110 C103 122.0(4) . . ?
C78 C110 C106 119.0(5) . . ?
C106 C110 C103 119.0(4) . . ?
C37 C111 C73 120.0(4) . . ?
C122 C112 C123 119.3(5) . . ?
C105 C113 C170 121.0(5) . . ?
C44 C115 C161 118.6(5) . . ?
C105 C116 C118 124.0(4) . . ?
C105 C116 C143 118.2(5) . . ?
C143 C116 C118 117.7(5) . . ?
C129 C117 C84 119.8(5) . . ?
N48 C118 C116 114.9(5) . . ?
N32 C119 C67 114.0(3) . . ?
C31 C120 C60 119.5(4) . . ?
C58 C121 C78 118.8(5) . . ?
C95 C121 C58 119.2(4) . . ?
C95 C121 C78 122.0(4) . . ?
N18 C122 C112 123.5(5) . . ?
C138 C123 C112 117.6(5) . . ?
C168 C124 C93 121.2(5) . . ?
C134 C125 C66 119.3(5) . . ?
C56 C127 C62 120.1(5) . . ?
C165 C128 C100 121.5(5) . . ?
C117 C129 C109 119.3(5) . . ?
C148 C130 C107 120.2(5) . . ?
C142 C131 C83 119.6(5) . . ?
C99 C133 C161 120.2(5) . . ?
C125 C134 C166 119.2(6) . . ?
N20 C136 C68 111.8(4) . . ?
N91 C137 C93 116.0(4) . . ?
C57 C138 C123 120.3(5) . . ?
C172 C140 C144 120.8(5) . . ?
N21 C141 C158 123.0(5) . . ?
C131 C142 C75 119.6(5) . . ?
C154 C143 C116 122.2(5) . . ?
C140 C144 C78 119.6(5) . . ?
N82 C147 C150 121.9(6) . . ?
C130 C148 C54 118.8(4) . . ?
N36 C149 C156 122.1(6) . . ?
C176 C150 C147 118.7(6) . . ?
C71 C151 C171 117.5(6) . . ?
C97 C152 C176 119.1(6) . . ?
C163 C153 C68 118.4(6) . . ?
C143 C154 C170 118.7(5) . . ?
C163 C156 C149 118.2(6) . . ?
C171 C158 C141 119.0(6) . . ?
C195 C159 C167 121.7(6) . . ?
N92 C159 C167 117.7(6) . . ?
N92 C159 C195 120.6(7) . . ?
N48 C160 C66 112.7(4) . . ?
C133 C161 C115 118.8(5) . . ?
C153 C163 C156 120.7(6) . . ?
C128 C165 C168 119.6(5) . . ?
C101 C166 C134 118.2(5) . . ?
N91 C167 C159 114.8(5) . . ?
C124 C168 C165 120.1(5) . . ?
C113 C170 C154 119.9(6) . . ?
C158 C171 C151 119.9(5) . . ?
C106 C172 C140 119.4(5) . . ?
N92 C173 C198 121.2(7) . . ?
C195 C174 C198 119.4(9) . . ?
C150 C176 C152 119.4(6) . . ?
C174 C195 C159 120.1(8) . . ?
C174 C198 C173 119.0(9) . . ?
N8 Fe3 N12 95.74(15) . . ?
N8 Fe3 N15 80.55(15) . . ?
N8 Fe3 N18 80.40(15) . . ?
N8 Fe3 N21 102.66(17) . . ?
N12 Fe3 N18 95.13(15) . . ?
N15 Fe3 N12 89.30(15) . . ?
N15 Fe3 N18 160.78(15) . . ?
N21 Fe3 N12 161.53(16) . . ?
N21 Fe3 N15 92.17(16) . . ?
N21 Fe3 N18 89.51(16) . . ?
N23 Fe3 N8 176.18(17) . . ?
N23 Fe3 N12 80.44(15) . . ?
N23 Fe3 N15 99.15(16) . . ?
N23 Fe3 N18 100.03(16) . . ?
N23 Fe3 N21 81.15(17) . . ?
N4 Fe4 N6 79.74(14) . . ?
N4 Fe4 N10 80.80(15) . . ?
N4 Fe4 N26 100.86(15) . . ?
N4 Fe4 N38 99.70(16) . . ?
N9 Fe4 N4 174.18(15) . . ?
N9 Fe4 N6 94.50(15) . . ?
N9 Fe4 N10 105.00(16) . . ?
N9 Fe4 N26 79.89(16) . . ?
N9 Fe4 N38 79.96(16) . . ?
N10 Fe4 N6 160.23(15) . . ?
N10 Fe4 N26 89.36(15) . . ?
N10 Fe4 N38 91.00(16) . . ?
N26 Fe4 N6 90.94(15) . . ?
N26 Fe4 N38 159.22(15) . . ?
N38 Fe4 N6 95.62(15) . . ?
C43 N4 Fe4 119.2(3) . . ?
C96 N4 C43 121.0(4) . . ?
C96 N4 Fe4 119.8(3) . . ?
C31 N6 Fe4 114.2(3) . . ?
C81 N6 C31 118.1(4) . . ?
C81 N6 Fe4 127.5(3) . . ?
C40 N8 C53 120.6(4) . . ?
C40 N8 Fe3 120.0(3) . . ?
C53 N8 Fe3 118.7(3) . . ?
C56 N9 Fe4 119.2(3) . . ?
C80 N9 C56 120.4(4) . . ?
C80 N9 Fe4 119.7(3) . . ?
C44 N10 Fe4 114.8(3) . . ?
C99 N10 C44 118.6(4) . . ?
C99 N10 Fe4 126.3(4) . . ?
C25 N12 Fe3 114.6(3) . . ?
C52 N12 C25 117.2(4) . . ?
C52 N12 Fe3 128.2(3) . . ?
C34 N15 Fe3 114.2(3) . . ?
C83 N15 C34 118.2(4) . . ?
C83 N15 Fe3 127.6(3) . . ?
C57 N18 Fe3 114.6(3) . . ?
C122 N18 C57 117.1(4) . . ?
C122 N18 Fe3 128.3(3) . . ?
C103 N20 Zn1 111.3(3) . . ?
C136 N20 C103 114.3(4) . . ?
C136 N20 Zn1 108.2(3) . . ?
C71 N21 Fe3 115.2(3) . . ?
C141 N21 C71 117.8(4) . . ?
C141 N21 Fe3 127.0(4) . . ?
C66 N22 C101 117.9(5) . . ?
C66 N22 Zn2 114.9(3) . . ?
C101 N22 Zn2 126.9(3) . . ?
C39 N23 C87 120.8(4) . . ?
C39 N23 Fe3 119.8(3) . . ?
C87 N23 Fe3 119.4(3) . . ?
C72 N26 Fe4 115.0(3) . . ?
C84 N26 C72 118.3(4) . . ?
C84 N26 Fe4 126.5(3) . . ?
C86 N32 C119 111.9(4) . . ?
C86 N32 Zn1 106.1(3) . . ?
C119 N32 Zn1 118.5(3) . . ?
C68 N36 C149 118.0(5) . . ?
C68 N36 Zn1 114.3(3) . . ?
C149 N36 Zn1 126.9(4) . . ?
C2 N38 C47 118.3(5) . . ?
C2 N38 Fe4 126.7(4) . . ?
C47 N38 Fe4 115.0(3) . . ?
C118 N48 C160 112.3(4) . . ?
C118 N48 Zn2 113.8(3) . . ?
C160 N48 Zn2 108.9(3) . . ?
C97 N82 C147 118.9(5) . . ?
C97 N82 Zn1 114.4(3) . . ?
C147 N82 Zn1 126.3(4) . . ?
C137 N91 Zn2 113.8(3) . . ?
C167 N91 C137 116.9(5) . . ?
C167 N91 Zn2 112.9(4) . . ?
C159 N92 Zn2 115.5(4) . . ?
C173 N92 C159 119.5(5) . . ?
C173 N92 Zn2 124.9(4) . . ?
C85 O3 Zn1 93.8(3) . . ?
C98 O5 Zn2 88.0(3) . . ?
C98 O11 Zn2 89.6(3) . . ?
C85 O24 Zn1 85.4(3) . . ?
N20 Zn1 C85 122.93(15) . . ?
N20 Zn1 N32 101.09(15) . . ?
N20 Zn1 N36 78.89(15) . . ?
N20 Zn1 O24 151.73(13) . . ?
N32 Zn1 C85 97.06(15) . . ?
N32 Zn1 O24 91.72(14) . . ?
N36 Zn1 C85 90.07(15) . . ?
N36 Zn1 N32 171.35(15) . . ?
N36 Zn1 O24 92.12(14) . . ?
N82 Zn1 C85 131.62(17) . . ?
N82 Zn1 N20 105.01(15) . . ?
N82 Zn1 N32 78.35(15) . . ?
N82 Zn1 N36 93.26(15) . . ?
N82 Zn1 O24 102.20(14) . . ?
O3 Zn1 C85 30.32(14) . . ?
O3 Zn1 N20 93.18(14) . . ?
O3 Zn1 N32 98.98(14) . . ?
O3 Zn1 N36 89.65(14) . . ?
O3 Zn1 N82 161.80(15) . . ?
O3 Zn1 O24 59.71(12) . . ?
O24 Zn1 C85 29.42(14) . . ?
N22 Zn2 C98 94.94(16) . . ?
N22 Zn2 N48 79.73(17) . . ?
N22 Zn2 N91 97.49(18) . . ?
N22 Zn2 N92 175.90(16) . . ?
N22 Zn2 O5 89.32(14) . . ?
N22 Zn2 O11 97.32(14) . . ?
N48 Zn2 C98 127.23(16) . . ?
N48 Zn2 N91 102.76(18) . . ?
N48 Zn2 O5 154.25(15) . . ?
N48 Zn2 O11 97.75(15) . . ?
N91 Zn2 C98 129.88(17) . . ?
N91 Zn2 O5 101.73(15) . . ?
N91 Zn2 O11 156.51(17) . . ?
N92 Zn2 C98 88.87(16) . . ?
N92 Zn2 N48 99.17(18) . . ?
N92 Zn2 N91 78.86(19) . . ?
N92 Zn2 O5 93.24(16) . . ?
N92 Zn2 O11 86.74(15) . . ?
O5 Zn2 C98 30.09(14) . . ?
O11 Zn2 C98 30.30(14) . . ?
O11 Zn2 O5 60.35(12) . . ?
F41 P40 F43 90.6(2) . . ?
F41 P40 F44 179.2(2) . . ?
F41 P40 F46 90.9(2) . . ?
F42 P40 F41 91.0(2) . . ?
F42 P40 F43 91.0(2) . . ?
F42 P40 F44 89.9(2) . . ?
F42 P40 F45 179.5(2) . . ?
F42 P40 F46 91.0(2) . . ?
F43 P40 F44 89.49(17) . . ?
F45 P40 F41 89.55(19) . . ?
F45 P40 F43 88.90(19) . . ?
F45 P40 F44 89.62(18) . . ?
F45 P40 F46 89.1(2) . . ?
F46 P40 F43 177.5(2) . . ?
F46 P40 F44 89.00(19) . . ?
F31 P30 F32 88.8(3) . . ?
F31 P30 F33 93.5(3) . . ?
F31 P30 F34 177.3(3) . . ?
F31 P30 F35 93.4(3) . . ?
F31 P30 F36 90.6(2) . . ?
F32 P30 F33 88.3(2) . . ?
F32 P30 F34 89.7(3) . . ?
F32 P30 F36 90.4(2) . . ?
F33 P30 F36 175.7(3) . . ?
F34 P30 F33 88.7(2) . . ?
F34 P30 F36 87.2(2) . . ?
F35 P30 F32 177.8(3) . . ?
F35 P30 F33 91.9(2) . . ?
F35 P30 F34 88.1(3) . . ?
F35 P30 F36 89.3(2) . . ?
F11 P10 F15 90.7(2) . . ?
F11 P10 F16 179.4(3) . . ?
F12 P10 F11 90.7(3) . . ?
F12 P10 F13 90.2(3) . . ?
F12 P10 F15 178.2(3) . . ?
F12 P10 F16 89.6(2) . . ?
F13 P10 F11 89.7(3) . . ?
F13 P10 F15 88.6(2) . . ?
F13 P10 F16 89.7(2) . . ?
F14 P10 F11 90.8(3) . . ?
F14 P10 F12 89.9(3) . . ?
F14 P10 F13 179.5(3) . . ?
F14 P10 F15 91.2(3) . . ?
F14 P10 F16 89.8(2) . . ?
F16 P10 F15 89.0(2) . . ?
F21 P20 F23 89.6(2) . . ?
F21 P20 F26 89.92(19) . . ?
F22 P20 F21 90.5(2) . . ?
F22 P20 F23 90.4(2) . . ?
F22 P20 F24 89.2(2) . . ?
F22 P20 F26 88.95(19) . . ?
F23 P20 F26 179.1(2) . . ?
F24 P20 F21 179.7(3) . . ?
F24 P20 F23 90.4(2) . . ?
F24 P20 F26 90.15(19) . . ?
F25 P20 F21 90.2(2) . . ?
F25 P20 F22 179.1(3) . . ?
F25 P20 F23 89.1(2) . . ?
F25 P20 F24 90.1(2) . . ?
F25 P20 F26 91.6(2) . . ?
F52 P50 F51 91.6(7) . . ?
F52 P50 F53 98.6(8) . . ?
F52 P50 F56 82.6(7) . . ?
F52 P50 F61 170.2(9) . . ?
F52 P50 F66 93.1(7) . . ?
F53 P50 F51 80.6(7) . . ?
F53 P50 F56 169.1(9) . . ?
F53 P50 F61 81.2(7) . . ?
F53 P50 F66 93.2(7) . . ?
F56 P50 F51 88.5(7) . . ?
F56 P50 F66 97.5(7) . . ?
F61 P50 F51 78.7(6) . . ?
F61 P50 F56 95.7(7) . . ?
F61 P50 F66 96.7(6) . . ?
F66 P50 F51 172.8(7) . . ?
F54 P60 F3 78.4(6) . . ?
F55 P60 F54 95.1(7) . . ?
F55 P60 F62 103.5(8) . . ?
F55 P60 F64 93.9(8) . . ?
F55 P60 F65 175.7(8) . . ?
F55 P60 F3 93.2(7) . . ?
F62 P60 F54 161.1(8) . . ?
F62 P60 F64 93.9(6) . . ?
F62 P60 F65 80.7(6) . . ?
F62 P60 F3 103.8(6) . . ?
F64 P60 F54 81.0(6) . . ?
F64 P60 F65 85.8(6) . . ?
F64 P60 F3 158.8(6) . . ?
F65 P60 F54 80.7(6) . . ?
F65 P60 F3 85.7(6) . . ?
O45 N50 O77 113.2(7) . . ?
O45 N50 O8 121.5(9) . . ?
O8 N50 O77 125.4(9) . . ?
O77 N50A O45 125.0(8) . . ?
O77 N50A O169 109.4(8) . . ?
O169 N50A O45 124.3(8) . . ?
N200 C201 C202 177.0(10) . . ?

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
C3 C4 C47 C80 179.1(5) . . . . ?
C3 C4 C47 N38 -1.2(7) . . . . ?
C4 C3 C6 C2 -0.3(8) . . . . ?
C4 C47 C80 C46 8.6(8) . . . . ?
C4 C47 C80 N9 -174.9(4) . . . . ?
C4 C47 N38 C2 0.6(7) . . . . ?
C4 C47 N38 Fe4 178.6(4) . . . . ?
C6 C2 N38 C47 0.1(7) . . . . ?
C6 C2 N38 Fe4 -177.6(4) . . . . ?
C6 C3 C4 C47 1.0(8) . . . . ?
C19 C40 N8 C53 -0.4(7) . . . . ?
C19 C40 N8 Fe3 170.1(3) . . . . ?
C19 C59 C100 C93 121.5(6) . . . . ?
C19 C59 C100 C128 -54.8(7) . . . . ?
C25 C39 C58 C121 176.0(4) . . . . ?
C25 C39 N23 C87 -176.6(4) . . . . ?
C25 C39 N23 Fe3 2.1(5) . . . . ?
C25 C65 C108 C88 -1.4(7) . . . . ?
C31 C96 C102 C42 -178.0(4) . . . . ?
C31 C96 N4 C43 176.5(4) . . . . ?
C31 C96 N4 Fe4 -4.7(5) . . . . ?
C34 C40 N8 C53 -177.2(4) . . . . ?
C34 C40 N8 Fe3 -6.7(5) . . . . ?
C34 C75 C142 C131 1.1(8) . . . . ?
C37 C64 C85 O3 179.1(4) . . . . ?
C37 C64 C85 O24 -5.2(7) . . . . ?
C39 C25 C65 C108 -175.5(4) . . . . ?
C39 C25 N12 C52 176.3(4) . . . . ?
C39 C25 N12 Fe3 0.1(5) . . . . ?
C39 C58 C121 C78 -179.0(4) . . . . ?
C39 C58 C121 C95 0.1(7) . . . . ?
C40 C19 C59 C51 2.7(7) . . . . ?
C40 C19 C59 C100 -176.3(4) . . . . ?
C40 C34 C75 C142 179.8(5) . . . . ?
C40 C34 N15 C83 -179.9(4) . . . . ?
C40 C34 N15 Fe3 0.6(5) . . . . ?
C41 C64 C85 O3 -5.4(7) . . . . ?
C41 C64 C85 O24 170.3(4) . . . . ?
C42 C63 C67 C54 -179.0(4) . . . . ?
C42 C63 C67 C119 1.4(7) . . . . ?
C42 C63 C107 C130 -180.0(5) . . . . ?
C43 C44 C115 C161 -176.5(5) . . . . ?
C43 C44 N10 C99 177.6(4) . . . . ?
C43 C44 N10 Fe4 3.1(5) . . . . ?
C44 C43 C79 C42 178.7(5) . . . . ?
C44 C43 N4 C96 -177.0(4) . . . . ?
C44 C43 N4 Fe4 4.3(5) . . . . ?
C44 C115 C161 C133 -1.7(9) . . . . ?
C46 C62 C105 C113 -131.4(6) . . . . ?
C46 C62 C105 C116 48.8(7) . . . . ?
C46 C62 C127 C56 -1.2(7) . . . . ?
C46 C80 N9 C56 -0.7(6) . . . . ?
C46 C80 N9 Fe4 169.7(3) . . . . ?
C47 C80 N9 C56 -177.4(4) . . . . ?
C47 C80 N9 Fe4 -7.1(5) . . . . ?
C51 C53 C57 C138 -6.9(8) . . . . ?
C51 C53 C57 N18 173.1(5) . . . . ?
C51 C53 N8 C40 0.2(7) . . . . ?
C51 C53 N8 Fe3 -170.5(3) . . . . ?
C51 C59 C100 C93 -57.4(7) . . . . ?
C51 C59 C100 C128 126.2(5) . . . . ?
C52 C88 C108 C65 -0.3(7) . . . . ?
C53 C51 C59 C19 -3.0(7) . . . . ?
C53 C51 C59 C100 176.0(4) . . . . ?
C53 C57 C138 C123 -177.9(5) . . . . ?
C53 C57 N18 C122 178.5(4) . . . . ?
C53 C57 N18 Fe3 0.7(5) . . . . ?
C54 C67 C119 N32 -38.6(6) . . . . ?
C56 C72 C109 C129 -174.7(4) . . . . ?
C56 C72 N26 C84 175.4(4) . . . . ?
C56 C72 N26 Fe4 -1.0(5) . . . . ?
C57 C53 N8 C40 178.9(4) . . . . ?
C57 C53 N8 Fe3 8.2(5) . . . . ?
C58 C39 N23 C87 0.9(7) . . . . ?
C58 C39 N23 Fe3 179.6(3) . . . . ?
C59 C19 C40 C34 175.2(4) . . . . ?
C59 C19 C40 N8 -1.0(7) . . . . ?
C59 C51 C53 C57 -176.9(5) . . . . ?
C59 C51 C53 N8 1.6(7) . . . . ?
C59 C100 C128 C165 178.9(5) . . . . ?
C60 C76 C81 N6 -1.6(7) . . . . ?
C62 C46 C80 C47 173.3(4) . . . . ?
C62 C46 C80 N9 -2.9(7) . . . . ?
C62 C105 C113 C170 178.4(6) . . . . ?
C62 C105 C116 C118 5.7(9) . . . . ?
C62 C105 C116 C143 -178.2(5) . . . . ?
C63 C42 C79 C43 -178.9(4) . . . . ?
C63 C42 C102 C96 178.7(4) . . . . ?
C63 C67 C119 N32 141.0(4) . . . . ?
C63 C107 C130 C148 -0.9(9) . . . . ?
C64 C37 C111 C73 -4.4(8) . . . . ?
C64 C41 C89 C73 -2.4(7) . . . . ?
C64 C85 O3 Zn1 172.3(3) . . . . ?
C64 C85 O24 Zn1 -172.4(4) . . . . ?
C65 C25 C39 C58 -0.3(7) . . . . ?
C65 C25 C39 N23 177.0(4) . . . . ?
C65 C25 N12 C52 -2.2(6) . . . . ?
C65 C25 N12 Fe3 -178.3(3) . . . . ?
C66 C125 C134 C166 0.7(9) . . . . ?
C66 C160 N48 C118 -156.1(5) . . . . ?
C66 C160 N48 Zn2 -29.1(6) . . . . ?
C67 C54 C148 C130 0.2(8) . . . . ?
C67 C63 C107 C130 -0.3(8) . . . . ?
C67 C119 N32 C86 -61.6(5) . . . . ?
C67 C119 N32 Zn1 174.5(3) . . . . ?
C68 C136 N20 C103 88.2(5) . . . . ?
C68 C136 N20 Zn1 -36.4(5) . . . . ?
C68 C153 C163 C156 1.0(9) . . . . ?
C71 C87 C95 C121 178.8(5) . . . . ?
C71 C87 N23 C39 -179.8(4) . . . . ?
C71 C87 N23 Fe3 1.5(5) . . . . ?
C71 C151 C171 C158 0.5(9) . . . . ?
C72 C56 C127 C62 179.3(4) . . . . ?
C72 C56 N9 C80 -178.1(4) . . . . ?
C72 C56 N9 Fe4 11.5(5) . . . . ?
C72 C109 C129 C117 0.7(8) . . . . ?
C73 C98 O5 Zn2 -174.7(4) . . . . ?
C73 C98 O11 Zn2 174.7(4) . . . . ?
C75 C34 C40 C19 6.4(8) . . . . ?
C75 C34 C40 N8 -177.1(4) . . . . ?
C75 C34 N15 C83 0.7(7) . . . . ?
C75 C34 N15 Fe3 -178.7(4) . . . . ?
C76 C60 C120 C31 3.7(7) . . . . ?
C76 C81 N6 C31 2.0(7) . . . . ?
C76 C81 N6 Fe4 -172.2(4) . . . . ?
C79 C42 C63 C67 -133.9(5) . . . . ?
C79 C42 C63 C107 45.8(6) . . . . ?
C79 C42 C102 C96 1.8(7) . . . . ?
C79 C43 C44 C115 -5.4(8) . . . . ?
C79 C43 C44 N10 176.8(5) . . . . ?
C79 C43 N4 C96 1.7(7) . . . . ?
C79 C43 N4 Fe4 -177.1(3) . . . . ?
C80 C46 C62 C105 -176.8(4) . . . . ?
C80 C46 C62 C127 3.7(6) . . . . ?
C80 C47 N38 C2 -179.6(4) . . . . ?
C80 C47 N38 Fe4 -1.6(5) . . . . ?
C83 C131 C142 C75 -1.1(8) . . . . ?
C84 C117 C129 C109 -1.5(8) . . . . ?
C86 C97 C152 C176 -179.7(6) . . . . ?
C86 C97 N82 C147 -179.9(5) . . . . ?
C86 C97 N82 Zn1 -5.8(6) . . . . ?
C87 C71 C151 C171 -179.5(5) . . . . ?
C87 C71 N21 C141 178.5(4) . . . . ?
C87 C71 N21 Fe3 -0.5(5) . . . . ?
C87 C95 C121 C58 1.0(7) . . . . ?
C87 C95 C121 C78 -179.9(4) . . . . ?
C88 C52 N12 C25 0.4(6) . . . . ?
C88 C52 N12 Fe3 175.9(3) . . . . ?
C89 C41 C64 C37 1.6(7) . . . . ?
C89 C41 C64 C85 -173.9(4) . . . . ?
C89 C73 C98 O5 -36.9(7) . . . . ?
C89 C73 C98 O11 144.4(5) . . . . ?
C89 C73 C111 C37 3.6(7) . . . . ?
C93 C100 C128 C165 2.4(9) . . . . ?
C93 C124 C168 C165 0.6(10) . . . . ?
C93 C137 N91 C167 -32.3(7) . . . . ?
C93 C137 N91 Zn2 -166.8(4) . . . . ?
C95 C87 N23 C39 0.3(7) . . . . ?
C95 C87 N23 Fe3 -178.4(4) . . . . ?
C96 C31 C120 C60 174.9(4) . . . . ?
C96 C31 N6 C81 -177.9(4) . . . . ?
C96 C31 N6 Fe4 -3.0(5) . . . . ?
C97 C86 N32 C119 -172.2(4) . . . . ?
C97 C86 N32 Zn1 -41.6(5) . . . . ?
C97 C152 C176 C150 -0.5(12) . . . . ?
C98 C73 C89 C41 179.5(4) . . . . ?
C98 C73 C111 C37 -176.1(5) . . . . ?
C99 C133 C161 C115 1.5(9) . . . . ?
C100 C93 C124 C168 -1.3(9) . . . . ?
C100 C93 C137 N91 121.9(6) . . . . ?
C100 C128 C165 C168 -3.1(10) . . . . ?
C102 C42 C63 C67 49.3(7) . . . . ?
C102 C42 C63 C107 -131.0(5) . . . . ?
C102 C42 C79 C43 -2.0(7) . . . . ?
C102 C96 N4 C43 -1.9(7) . . . . ?
C102 C96 N4 Fe4 176.9(3) . . . . ?
C105 C62 C127 C56 179.4(4) . . . . ?
C105 C113 C170 C154 -0.2(11) . . . . ?
C105 C116 C118 N48 107.0(6) . . . . ?
C105 C116 C143 C154 -0.2(10) . . . . ?
C107 C63 C67 C54 1.3(7) . . . . ?
C107 C63 C67 C119 -178.3(5) . . . . ?
C107 C130 C148 C54 0.9(9) . . . . ?
C109 C72 N26 C84 0.2(6) . . . . ?
C109 C72 N26 Fe4 -176.2(3) . . . . ?
C110 C78 C121 C58 -66.7(7) . . . . ?
C110 C78 C121 C95 114.2(6) . . . . ?
C110 C78 C144 C140 1.5(9) . . . . ?
C110 C103 N20 C136 52.6(5) . . . . ?
C110 C103 N20 Zn1 175.7(3) . . . . ?
C110 C106 C172 C140 2.1(9) . . . . ?
C111 C37 C64 C41 1.8(7) . . . . ?
C111 C37 C64 C85 177.3(4) . . . . ?
C111 C73 C89 C41 -0.2(7) . . . . ?
C111 C73 C98 O5 142.8(5) . . . . ?
C111 C73 C98 O11 -36.0(7) . . . . ?
C112 C122 N18 C57 -0.1(7) . . . . ?
C112 C122 N18 Fe3 177.4(4) . . . . ?
C112 C123 C138 C57 -1.1(8) . . . . ?
C113 C105 C116 C118 -174.1(6) . . . . ?
C113 C105 C116 C143 2.0(9) . . . . ?
C115 C44 N10 C99 -0.2(7) . . . . ?
C115 C44 N10 Fe4 -174.7(4) . . . . ?
C116 C105 C113 C170 -1.8(9) . . . . ?
C116 C118 N48 C160 -46.4(6) . . . . ?
C116 C118 N48 Zn2 -170.7(3) . . . . ?
C116 C143 C154 C170 -1.8(11) . . . . ?
C117 C84 N26 C72 -1.0(7) . . . . ?
C117 C84 N26 Fe4 175.0(4) . . . . ?
C118 C116 C143 C154 176.1(6) . . . . ?
C120 C31 C96 C102 4.7(7) . . . . ?
C120 C31 C96 N4 -173.6(4) . . . . ?
C120 C31 N6 C81 0.6(6) . . . . ?
C120 C31 N6 Fe4 175.5(3) . . . . ?
C120 C60 C76 C81 -1.3(7) . . . . ?
C121 C78 C110 C103 -6.6(8) . . . . ?
C121 C78 C110 C106 175.6(5) . . . . ?
C121 C78 C144 C140 -176.1(5) . . . . ?
C122 C112 C123 C138 -0.4(8) . . . . ?
C123 C112 C122 N18 1.0(8) . . . . ?
C124 C93 C100 C59 -176.5(5) . . . . ?
C124 C93 C100 C128 -0.2(8) . . . . ?
C124 C93 C137 N91 -61.9(7) . . . . ?
C125 C66 C160 N48 -156.7(5) . . . . ?
C125 C66 N22 C101 -1.4(7) . . . . ?
C125 C66 N22 Zn2 173.0(4) . . . . ?
C125 C134 C166 C101 -1.7(8) . . . . ?
C127 C56 C72 C109 -12.8(7) . . . . ?
C127 C56 C72 N26 172.1(4) . . . . ?
C127 C56 N9 C80 3.4(6) . . . . ?
C127 C56 N9 Fe4 -167.0(3) . . . . ?
C127 C62 C105 C113 48.0(7) . . . . ?
C127 C62 C105 C116 -131.8(6) . . . . ?
C128 C165 C168 C124 1.6(10) . . . . ?
C131 C83 N15 C34 -0.7(7) . . . . ?
C131 C83 N15 Fe3 178.7(4) . . . . ?
C133 C99 N10 C44 -0.1(8) . . . . ?
C133 C99 N10 Fe4 173.8(4) . . . . ?
C136 C68 C153 C163 -177.3(5) . . . . ?
C136 C68 N36 C149 176.3(4) . . . . ?
C136 C68 N36 Zn1 -12.8(5) . . . . ?
C137 C93 C100 C59 -0.2(8) . . . . ?
C137 C93 C100 C128 176.1(5) . . . . ?
C137 C93 C124 C168 -177.7(6) . . . . ?
C138 C57 N18 C122 -1.5(7) . . . . ?
C138 C57 N18 Fe3 -179.3(4) . . . . ?
C141 C158 C171 C151 -1.1(9) . . . . ?
C143 C116 C118 N48 -69.1(7) . . . . ?
C143 C154 C170 C113 1.9(11) . . . . ?
C144 C78 C110 C103 175.9(5) . . . . ?
C144 C78 C110 C106 -1.8(8) . . . . ?
C144 C78 C121 C58 110.8(6) . . . . ?
C144 C78 C121 C95 -68.3(7) . . . . ?
C144 C140 C172 C106 -2.5(10) . . . . ?
C147 C150 C176 C152 1.1(12) . . . . ?
C148 C54 C67 C63 -1.3(7) . . . . ?
C148 C54 C67 C119 178.3(5) . . . . ?
C149 C156 C163 C153 -0.9(9) . . . . ?
C150 C147 N82 C97 -0.1(9) . . . . ?
C150 C147 N82 Zn1 -173.4(5) . . . . ?
C151 C71 C87 C95 0.0(9) . . . . ?
C151 C71 C87 N23 -179.9(5) . . . . ?
C151 C71 N21 C141 -2.2(8) . . . . ?
C151 C71 N21 Fe3 178.8(4) . . . . ?
C152 C97 N82 C147 0.8(8) . . . . ?
C152 C97 N82 Zn1 174.9(5) . . . . ?
C153 C68 C136 N20 -148.8(5) . . . . ?
C153 C68 N36 C149 -1.1(8) . . . . ?
C153 C68 N36 Zn1 169.8(4) . . . . ?
C156 C149 N36 C68 1.3(8) . . . . ?
C156 C149 N36 Zn1 -168.4(4) . . . . ?
C158 C141 N21 C71 1.4(8) . . . . ?
C158 C141 N21 Fe3 -179.7(4) . . . . ?
C159 C167 N91 C137 -130.2(5) . . . . ?
C159 C167 N91 Zn2 4.7(7) . . . . ?
C160 C66 C125 C134 -174.2(5) . . . . ?
C160 C66 N22 C101 174.0(5) . . . . ?
C160 C66 N22 Zn2 -11.6(6) . . . . ?
C166 C101 N22 C66 0.3(7) . . . . ?
C166 C101 N22 Zn2 -173.3(4) . . . . ?
C167 C159 C195 C174 178.6(11) . . . . ?
C167 C159 N92 C173 -178.2(6) . . . . ?
C167 C159 N92 Zn2 4.6(7) . . . . ?
C172 C106 C110 C78 0.1(8) . . . . ?
C172 C106 C110 C103 -177.8(5) . . . . ?
C172 C140 C144 C78 0.7(10) . . . . ?
C195 C159 C167 N91 174.8(7) . . . . ?
C195 C159 N92 C173 0.8(11) . . . . ?
C195 C159 N92 Zn2 -176.5(6) . . . . ?
C195 C174 C198 C173 3(2) . . . . ?
C198 C173 N92 C159 0.8(13) . . . . ?
C198 C173 N92 Zn2 177.8(9) . . . . ?
C198 C174 C195 C159 -2(2) . . . . ?
N4 C43 C44 C115 173.1(5) . . . . ?
N4 C43 C44 N10 -4.6(6) . . . . ?
N4 C43 C79 C42 0.3(7) . . . . ?
N4 C96 C102 C42 0.1(7) . . . . ?
N6 C31 C96 C102 -176.9(4) . . . . ?
N6 C31 C96 N4 4.9(5) . . . . ?
N6 C31 C120 C60 -3.4(7) . . . . ?
N8 C53 C57 C138 174.6(5) . . . . ?
N8 C53 C57 N18 -5.4(6) . . . . ?
N9 C56 C72 C109 168.8(4) . . . . ?
N9 C56 C72 N26 -6.3(5) . . . . ?
N9 C56 C127 C62 -2.4(6) . . . . ?
N10 C44 C115 C161 1.1(8) . . . . ?
N10 C99 C133 C161 -0.6(9) . . . . ?
N12 C25 C39 C58 -178.7(4) . . . . ?
N12 C25 C39 N23 -1.3(5) . . . . ?
N12 C25 C65 C108 2.7(7) . . . . ?
N12 C52 C88 C108 0.8(7) . . . . ?
N12 Fe3 N8 C40 -82.7(4) . . . . ?
N12 Fe3 N8 C53 88.0(4) . . . . ?
N12 Fe3 N23 C39 -1.6(3) . . . . ?
N12 Fe3 N23 C87 177.1(4) . . . . ?
N15 C34 C40 C19 -173.0(4) . . . . ?
N15 C34 C40 N8 3.6(6) . . . . ?
N15 C34 C75 C142 -0.9(7) . . . . ?
N15 C83 C131 C142 0.9(8) . . . . ?
N15 Fe3 N8 C40 5.7(3) . . . . ?
N15 Fe3 N8 C53 176.4(4) . . . . ?
N15 Fe3 N23 C39 -89.4(4) . . . . ?
N15 Fe3 N23 C87 89.3(4) . . . . ?
N18 C57 C138 C123 2.1(8) . . . . ?
N18 Fe3 N8 C40 -176.9(4) . . . . ?
N18 Fe3 N8 C53 -6.2(3) . . . . ?
N18 Fe3 N23 C39 91.9(4) . . . . ?
N18 Fe3 N23 C87 -89.4(4) . . . . ?
N20 C103 C110 C78 -115.6(5) . . . . ?
N20 C103 C110 C106 62.2(6) . . . . ?
N21 C71 C87 C95 179.3(5) . . . . ?
N21 C71 C87 N23 -0.6(6) . . . . ?
N21 C71 C151 C171 1.2(9) . . . . ?
N21 C141 C158 C171 0.2(9) . . . . ?
N21 Fe3 N8 C40 95.8(4) . . . . ?
N21 Fe3 N8 C53 -93.5(4) . . . . ?
N21 Fe3 N23 C39 179.9(4) . . . . ?
N21 Fe3 N23 C87 -1.4(4) . . . . ?
N22 C66 C125 C134 0.9(8) . . . . ?
N22 C66 C160 N48 28.0(7) . . . . ?
N22 C101 C166 C134 1.2(8) . . . . ?
N23 C39 C58 C121 -1.1(7) . . . . ?
N23 C87 C95 C121 -1.3(7) . . . . ?
N26 C72 C109 C129 -0.1(7) . . . . ?
N26 C84 C117 C129 1.6(8) . . . . ?
N32 C86 C97 C152 -147.8(6) . . . . ?
N32 C86 C97 N82 33.0(7) . . . . ?
N36 C68 C136 N20 33.8(6) . . . . ?
N36 C68 C153 C163 0.0(9) . . . . ?
N36 C149 C156 C163 -0.3(9) . . . . ?
N38 C2 C6 C3 -0.2(8) . . . . ?
N38 C47 C80 C46 -171.1(4) . . . . ?
N38 C47 C80 N9 5.3(5) . . . . ?
N82 C97 C152 C176 -0.5(10) . . . . ?
N82 C147 C150 C176 -0.8(11) . . . . ?
N92 C159 C167 N91 -6.3(9) . . . . ?
N92 C159 C195 C174 -0.2(16) . . . . ?
N92 C173 C198 C174 -3(2) . . . . ?
O3 C85 O24 Zn1 3.2(4) . . . . ?
O5 C98 O11 Zn2 -4.1(5) . . . . ?
O11 C98 O5 Zn2 4.0(5) . . . . ?
O24 C85 O3 Zn1 -3.6(5) . . . . ?
N50 O45 N50A O77 -111(2) . . . . ?
N50 O45 N50A O169 83(2) . . . . ?
N50 O77 N50A O45 74(3) . . . . ?
N50 O77 N50A O169 -119(3) . . . . ?
N50A O45 N50 O77 40.4(17) . . . . ?
N50A O45 N50 O8 -139(3) . . . . ?
N50A O77 N50 O45 -78(3) . . . . ?
N50A O77 N50 O8 102(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.510 -0.331 -0.890 3397.7 1182.1 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.0493 0.0001 1.0001 -0.0003 0.0151 0.0757 -0.0073
0 -1 0 0.1001 -0.0001 -1.0001 0.0003 -0.0151 -0.0757 0.0073
1 0 5 0.0787 1.0000 -0.0001 4.9998 0.0172 0.0204 0.2429
-1 0 -5 0.1132 -1.0000 0.0001 -4.9998 -0.0172 -0.0204 -0.2429
-4 0 5 0.0068 -3.9996 -0.0009 4.9986 -0.3166 0.0703 0.0786
4 0 -5 0.0068 3.9996 0.0009 -4.9986 0.3166 -0.0703 -0.0786

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_gka39a
_database_code_depnum_ccdc_archive 'CCDC 1011645'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_audit_creation_date             2014-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C280 H245.8 Br2.1 N50 Ni10 O7.9, 17.9(Br), 46(O)'
_chemical_formula_sum            'C280 H245.80 Br20 N50 Ni10 O53.90'
_chemical_formula_weight         7358.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C140H245N25NI5BR5O60
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.9013(4)
_cell_length_b                   25.0753(7)
_cell_length_c                   26.0861(7)
_cell_angle_alpha                65.062(3)
_cell_angle_beta                 85.547(2)
_cell_angle_gamma                82.033(2)
_cell_volume                     9925.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    31661
_cell_measurement_temperature    286.13(10)
_cell_measurement_theta_max      73.8040
_cell_measurement_theta_min      3.0770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  1.468
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3687
_exptl_crystal_size_max          0.3128
_exptl_crystal_size_mid          0.1667
_exptl_crystal_size_min          0.0883
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            89188
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        73.500
_diffrn_reflns_theta_max         73.500
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      286.13(10)
_diffrn_detector_area_resol_mean 21.3001
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -10.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313  -57.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   15.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313   38.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -16.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313  -38.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00   -4.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313  125.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   35.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313   38.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   48.00   86.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0313 -125.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00  104.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   91.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   91.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   79.00  117.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00  141.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   85.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   90.00  177.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
 14 omega   61.00   89.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega   96.00  111.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000 -150.0000 15

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00   73.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 17 omega   77.00  178.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00  108.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -77.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  141.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -77.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
 20 omega -114.00  -10.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313  -57.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 21 omega -119.00   -6.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313  -77.0000 -150.0000 113

#__ type_ start__ end____ width___ exp.time_
 22 omega  -50.00   36.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313   38.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
 23 omega    1.00   82.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0313  -99.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 24 omega    1.00   82.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0313  -99.0000  -30.0000 81
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0164326000
_diffrn_orient_matrix_UB_12      -0.0403065000
_diffrn_orient_matrix_UB_13      -0.0316934000
_diffrn_orient_matrix_UB_21      -0.0365219000
_diffrn_orient_matrix_UB_22      0.0506928000
_diffrn_orient_matrix_UB_23      -0.0536798000
_diffrn_orient_matrix_UB_31      0.0828927000
_diffrn_orient_matrix_UB_32      0.0214516000
_diffrn_orient_matrix_UB_33      -0.0189148000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29908
_reflns_number_total             38714
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         5.591
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1828
_refine_ls_number_reflns         38714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      1.366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3323
_refine_special_details          
;
A solvent mask was applied in the Olex2 software 
(Dolomanov et al., 2009) using a bulk solvent
 correction (Rees et al., 2005)
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Br3(0.9) Br17(0.5) Br4(0.4) O72(0.95) H72A(0.95) H72B(0.95)
 Br19(0.9) Br6(0.8) Br7(0.4) Br8(0.3) Br9(0.3) Br39(0.3) Br10(0.25) Br14(0.3)
 Br12(0.3) Br73(0.05) Br13(0.3)
3.a Rotating group:
 O72(H72A,H72B), O109(H10A,H10B), O144(H14A,H14B), O38(H38A,H38B)
3.b Ternary CH refined with riding coordinates:
 N100(H100), N63(H63), N135(H135), N29(H29), N171(H171)
3.c Secondary CH2 refined with riding coordinates:
 C134(H13A,H13B), C99(H99A,H99B), C62(H62A,H62B), C170(H17A,H17B), C172(H17C,
 H17D), C28(H28A,H28B), C101(H10C,H10D), C136(H13C,H13D), C64(H64A,H64B),
 C30(H30A,H30B)
3.d Aromatic/amide H refined with riding coordinates:
 C118(H118), C82(H82), C61(H61), C48(H48), C96(H96), C11(H11), C120(H120),
 C47(H47), C13(H13), C123(H123), C129(H129), C60(H60), C84(H84), C77(H77),
 C112(H112), C94(H94), C58(H58), C126(H126), C168(H168), C25(H25), C17(H17),
 C95(H95), C44(H44), C131(H131), C18(H18), C159(H159), C78(H78), C19(H19),
 C23(H23), C79(H79), C165(H165), C153(H153), C76(H76), C69(H69), C97(H97),
 C125(H125), C155(H155), C106(H106), C162(H162), C132(H132), C113(H113),
 C55(H55), C167(H167), C24(H24), C26(H26), C20(H20), C130(H130), C166(H166),
 C114(H114), C52(H52), C115(H115), C89(H89), C59(H59), C161(H161), C68(H68),
 C150(H150), C148(H148), C8(H8), C53(H53), C124(H124), C54(H54), C91(H91),
 C88(H88), C105(H105), C147(H147), C42(H42), C41(H41), C34(H34), C5(H5),
 C175(H175), C66(H66), C6(H6), C160(H160), C43(H43), C177(H177), C103(H103),
 C35(H35), C33(H33), C90(H90), C149(H149), C32(H32), C176(H176), C139(H139),
 C104(H104), C67(H67), C7(H7), C141(H141), C138(H138), C174(H174), C140(H140)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Br2 Br 1.06225(5) 0.12355(3) 1.34520(3) 0.05541(19) Uani 1 1 d . . . . .
Ni10 Ni 0.76085(5) 0.38252(3) 0.72720(3) 0.02904(19) Uani 1 1 d . . . . .
Br18 Br 0.67240(5) 0.38359(3) 0.97814(3) 0.05449(19) Uani 1 1 d . . . . .
Ni1 Ni 1.11518(5) 0.01860(4) 1.34831(4) 0.0327(2) Uani 1 1 d . . . . .
Br11 Br 0.53494(4) 0.30951(4) 0.83469(4) 0.0613(2) Uani 1 1 d . . . . .
Ni71 Ni 1.11870(5) 0.37579(3) 0.96372(4) 0.02993(19) Uani 1 1 d . . . . .
Ni37 Ni 0.68892(5) 0.23795(4) 1.16018(4) 0.0325(2) Uani 1 1 d . . . . .
Ni14 Ni 1.20777(6) 0.24602(4) 0.60801(4) 0.0377(2) Uani 1 1 d . . . . .
Br3 Br 0.37010(5) 0.93250(4) 0.31342(5) 0.0666(3) Uani 0.9 1 d . . . . .
Br1 Br 1.0000 0.0000 1.0000 0.0853(4) Uani 1 2 d S T P . .
Br17 Br 0.67183(12) 0.98925(7) 0.38002(7) 0.0678(4) Uani 0.5 1 d . . . . .
Br4 Br 0.67373(13) 0.55932(8) 0.80499(10) 0.0631(5) Uani 0.4 1 d . . . . .
N86 N 1.0407(3) 0.33700(17) 0.94151(17) 0.0293(8) Uani 1 1 d . . . . .
N7 N 0.8642(2) 0.32981(17) 0.74717(17) 0.0280(8) Uani 1 1 d . . . . .
N75 N 1.0112(2) 0.39717(17) 1.00203(18) 0.0300(8) Uani 1 1 d . . . . .
N56 N 0.7689(3) 0.24075(19) 1.21737(18) 0.0352(9) Uani 1 1 d . . . . .
N107 N 0.6557(3) 0.43828(18) 0.70956(19) 0.0347(9) Uani 1 1 d . . . . .
N70 N 1.2003(3) 0.41194(19) 0.9905(2) 0.0356(9) Uani 1 1 d . . . . .
O72 O 1.0910(3) 0.45479(18) 0.8933(2) 0.0362(9) Uani 0.95 1 d . . . A 1
H72A H 1.0956 0.4499 0.8611 0.054 Uiso 0.95 1 d GR . . A 1
H72B H 1.0408 0.4710 0.8952 0.054 Uiso 0.95 1 d GR . . A 1
N50 N 0.7956(3) 0.22194(18) 1.12704(17) 0.0317(8) Uani 1 1 d . . . . .
N111 N 0.8385(3) 0.43979(18) 0.73251(18) 0.0327(8) Uani 1 1 d . . . . .
N40 N 0.6556(3) 0.23085(19) 1.08790(18) 0.0339(9) Uani 1 1 d . . . . .
N163 N 1.1009(3) 0.30330(19) 0.57650(19) 0.0375(9) Uani 1 1 d . . . . .
N157 N 1.1248(3) 0.19619(19) 0.65514(19) 0.0351(9) Uani 1 1 d . . . . .
N21 N 1.1719(3) 0.06302(18) 1.27031(19) 0.0339(9) Uani 1 1 d . . . . .
N15 N 1.0298(3) 0.03217(18) 1.29443(17) 0.0313(8) Uani 1 1 d . . . . .
O109 O 0.7930(3) 0.40598(19) 0.64257(16) 0.0426(9) Uani 1 1 d . . . . .
H10A H 0.7619 0.3924 0.6273 0.064 Uiso 1 1 d GR . . . .
H10B H 0.7889 0.4440 0.6245 0.064 Uiso 1 1 d GR . . . .
N4 N 1.0200(3) -0.0191(2) 1.40381(18) 0.0349(9) Uani 1 1 d . . . . .
O144 O 1.1986(3) 0.2134(2) 0.5476(2) 0.0594(12) Uani 1 1 d . . . . .
H14A H 1.2055 0.2406 0.5111 0.089 Uiso 1 1 d GR . . . .
H14B H 1.2360 0.1817 0.5519 0.089 Uiso 1 1 d GR . . . .
C49 C 0.8625(3) 0.2203(2) 1.1519(2) 0.0321(10) Uani 1 1 d . . . . .
C156 C 1.0485(3) 0.2174(2) 0.6459(2) 0.0331(10) Uani 1 1 d . . . . .
N92 N 1.1910(3) 0.33882(19) 0.91454(19) 0.0342(9) Uani 1 1 d . . . . .
C98 C 0.7996(3) 0.2729(2) 0.87581(19) 0.0278(9) Uani 1 1 d . . . . .
N146 N 1.2785(3) 0.1665(2) 0.6570(2) 0.0383(10) Uani 1 1 d . . . . .
N100 N 0.7144(2) 0.36249(18) 0.81103(17) 0.0302(8) Uani 1 1 d . . . . .
H100 H 0.6759 0.3341 0.8183 0.036 Uiso 1 1 calc R . . . .
C10 C 0.9578(3) 0.0146(2) 1.3145(2) 0.0301(9) Uani 1 1 d . . . . .
N178 N 1.2025(3) -0.0007(2) 1.40622(19) 0.0380(9) Uani 1 1 d . . . . .
C118 C 1.0042(3) 0.3179(2) 0.76076(19) 0.0287(9) Uani 1 1 d . . . . .
H118 H 1.0499 0.3341 0.7619 0.034 Uiso 1 1 calc R . . . .
C169 C 0.8802(3) 0.0799(2) 0.7282(2) 0.0317(10) Uani 1 1 d . . . . .
C93 C 0.8761(3) 0.2488(2) 0.89883(18) 0.0272(9) Uani 1 1 d . . . . .
C121 C 0.8671(3) 0.2742(2) 0.7516(2) 0.0300(9) Uani 1 1 d . . . . .
N127 N 0.7285(3) 0.30333(17) 0.72877(17) 0.0303(8) Uani 1 1 d . . . . .
C82 C 0.9071(3) 0.3175(2) 0.9410(2) 0.0281(9) Uani 1 1 d . . . . .
H82 H 0.8533 0.3232 0.9503 0.034 Uiso 1 1 calc R . . . .
C61 C 1.1579(3) 0.1971(2) 1.0234(2) 0.0383(11) Uani 1 1 d . . . . .
H61 H 1.2042 0.2147 1.0196 0.046 Uiso 1 1 calc R . . . .
C158 C 1.0342(3) 0.2798(2) 0.6039(2) 0.0364(11) Uani 1 1 d . . . . .
C45 C 0.9429(3) 0.2035(2) 1.0792(2) 0.0308(9) Uani 1 1 d . . . . .
N36 N 0.5820(3) 0.2525(2) 1.1984(2) 0.0387(9) Uani 1 1 d . . . . .
C48 C 0.9372(3) 0.2115(2) 1.1291(2) 0.0319(10) Uani 1 1 d . . . . .
H48 H 0.9831 0.2108 1.1469 0.038 Uiso 1 1 calc R . . . .
C46 C 0.7984(3) 0.2151(2) 1.0788(2) 0.0340(10) Uani 1 1 d . . . . .
C116 C 0.9141(3) 0.4128(2) 0.7482(2) 0.0317(10) Uani 1 1 d . . . . .
N63 N 1.1526(3) 0.30350(18) 1.04279(18) 0.0326(8) Uani 1 1 d . . . . .
H63 H 1.2018 0.2817 1.0356 0.039 Uiso 1 1 calc R . . . .
C85 C 1.0656(3) 0.3064(2) 0.91087(19) 0.0278(9) Uani 1 1 d . . . . .
C14 C 1.0453(3) 0.06049(19) 1.2388(2) 0.0293(9) Uani 1 1 d . . . . .
C96 C 0.7785(4) 0.1745(2) 0.8870(2) 0.0380(11) Uani 1 1 d . . . . .
H96 H 0.7454 0.1496 0.8834 0.046 Uiso 1 1 calc R . . . .
C11 C 0.8964(3) 0.0270(2) 1.2779(2) 0.0292(9) Uani 1 1 d . . . . .
H11 H 0.8459 0.0165 1.2921 0.035 Uiso 1 1 calc R . . . .
O38 O 0.6922(3) 0.32895(19) 1.11346(19) 0.0510(10) Uani 1 1 d . . . . .
H38A H 0.6852 0.3396 1.0769 0.076 Uiso 1 1 d GR . . . .
H38B H 0.6543 0.3501 1.1248 0.076 Uiso 1 1 d GR . . . .
C154 C 1.0099(3) 0.1245(2) 0.7146(2) 0.0304(9) Uani 1 1 d . . . . .
N135 N 1.2280(3) 0.28575(18) 0.66331(19) 0.0328(8) Uani 1 1 d . . . . .
H135 H 1.2767 0.2641 0.6840 0.039 Uiso 1 1 calc R . . . .
C152 C 1.1483(3) 0.1411(2) 0.6928(2) 0.0362(11) Uani 1 1 d . . . . .
C117 C 0.9297(3) 0.3514(2) 0.75232(19) 0.0292(9) Uani 1 1 d . . . . .
C122 C 0.7900(3) 0.2590(2) 0.7418(2) 0.0309(9) Uani 1 1 d . . . . .
C120 C 0.9392(3) 0.2373(2) 0.7637(2) 0.0308(9) Uani 1 1 d . . . . .
H120 H 0.9407 0.1980 0.7692 0.037 Uiso 1 1 calc R . . . .
N29 N 0.6679(2) 0.14923(18) 1.21316(18) 0.0316(8) Uani 1 1 d . . . . .
H29 H 0.6297 0.1384 1.1938 0.038 Uiso 1 1 calc R . . . .
C47 C 0.8705(3) 0.2049(2) 1.0538(2) 0.0305(9) Uani 1 1 d . . . . .
H47 H 0.8718 0.1991 1.0208 0.037 Uiso 1 1 calc R . . . .
N171 N 1.1708(3) -0.06485(19) 1.35259(19) 0.0338(9) Uani 1 1 d . . . . .
H171 H 1.2193 -0.0567 1.3287 0.041 Uiso 1 1 calc R . . . .
C9 C 0.9528(3) -0.0162(2) 1.3764(2) 0.0358(10) Uani 1 1 d . . . . .
C13 C 0.9866(3) 0.07180(19) 1.19985(19) 0.0293(9) Uani 1 1 d . . . . .
H13 H 0.9979 0.0901 1.1613 0.035 Uiso 1 1 calc R . . . .
C214 C 0.7175(3) 0.2190(2) 1.0569(2) 0.0340(10) Uani 1 1 d . . . . .
C123 C 0.7790(3) 0.2033(2) 0.7466(2) 0.0351(10) Uani 1 1 d . . . . .
H123 H 0.8212 0.1731 0.7566 0.042 Uiso 1 1 calc R . . . .
C119 C 1.0086(3) 0.2588(2) 0.76754(19) 0.0279(9) Uani 1 1 d . . . . .
C57 C 1.0201(3) 0.1885(2) 1.0533(2) 0.0315(9) Uani 1 1 d . . . . .
C129 C 1.0807(3) 0.1646(2) 0.8312(2) 0.0363(11) Uani 1 1 d . . . . .
H129 H 1.0313 0.1553 0.8487 0.044 Uiso 1 1 calc R . . . .
C83 C 0.9321(3) 0.28383(19) 0.91065(19) 0.0282(9) Uani 1 1 d . . . . .
C60 C 1.1588(3) 0.1530(2) 1.0037(2) 0.0399(11) Uani 1 1 d . . . . .
H60 H 1.2047 0.1421 0.9867 0.048 Uiso 1 1 calc R . . . .
C84 C 1.0136(3) 0.2776(2) 0.8963(2) 0.0306(9) Uani 1 1 d . . . . .
H84 H 1.0323 0.2542 0.8771 0.037 Uiso 1 1 calc R . . . .
C81 C 0.9630(3) 0.34266(19) 0.9574(2) 0.0283(9) Uani 1 1 d . . . . .
C128 C 1.0854(3) 0.2183(2) 0.7839(2) 0.0323(10) Uani 1 1 d . . . . .
C77 C 0.9317(3) 0.4304(3) 1.0651(3) 0.0408(12) Uani 1 1 d . . . . .
H77 H 0.9271 0.4503 1.0885 0.049 Uiso 1 1 calc R . . . .
C112 C 0.8203(3) 0.4958(2) 0.7261(2) 0.0375(11) Uani 1 1 d . . . . .
H112 H 0.7698 0.5149 0.7134 0.045 Uiso 1 1 calc R . . . .
C94 C 0.9031(3) 0.1892(2) 0.9145(2) 0.0334(10) Uani 1 1 d . . . . .
H94 H 0.9541 0.1742 0.9288 0.040 Uiso 1 1 calc R . . . .
C58 C 1.0223(3) 0.1442(2) 1.0335(2) 0.0352(10) Uani 1 1 d . . . . .
H58 H 0.9763 0.1265 1.0365 0.042 Uiso 1 1 calc R . . . .
C80 C 0.9480(3) 0.37383(19) 0.9945(2) 0.0302(9) Uani 1 1 d . . . . .
C126 C 0.6571(3) 0.2932(2) 0.7195(2) 0.0359(10) Uani 1 1 d . . . . .
H126 H 0.6156 0.3239 0.7105 0.043 Uiso 1 1 calc R . . . .
C134 C 1.1664(3) 0.2902(2) 0.7059(2) 0.0336(10) Uani 1 1 d . . . . .
H13A H 1.1151 0.3051 0.6876 0.040 Uiso 1 1 calc R . . . .
H13B H 1.1797 0.3186 0.7190 0.040 Uiso 1 1 calc R . . . .
C86 C 1.0911(3) 0.2155(2) 1.0481(2) 0.0312(9) Uani 1 1 d . . . . .
C164 C 0.9474(3) 0.08848(19) 0.7499(2) 0.0308(9) Uani 1 1 d . . . . .
C51 C 0.8469(3) 0.2295(2) 1.2054(2) 0.0341(10) Uani 1 1 d . . . . .
C16 C 1.1277(3) 0.0773(2) 1.2247(2) 0.0312(9) Uani 1 1 d . . . . .
C168 C 0.8184(3) 0.0520(2) 0.7655(2) 0.0361(10) Uani 1 1 d . . . . .
H168 H 0.7721 0.0476 0.7513 0.043 Uiso 1 1 calc R . . . .
C25 C 0.7394(4) 0.0646(2) 1.1020(2) 0.0435(13) Uani 1 1 d . . . . .
H25 H 0.7028 0.0639 1.0776 0.052 Uiso 1 1 calc R . . . .
C99 C 0.7674(3) 0.3372(2) 0.8599(2) 0.0295(9) Uani 1 1 d . . . . .
H99A H 0.7383 0.3405 0.8921 0.035 Uiso 1 1 calc R . . . .
H99B H 0.8121 0.3603 0.8513 0.035 Uiso 1 1 calc R . . . .
C17 C 1.1585(3) 0.1032(2) 1.1695(2) 0.0383(11) Uani 1 1 d . . . . .
H17 H 1.1269 0.1120 1.1387 0.046 Uiso 1 1 calc R . . . .
C22 C 0.8476(3) 0.0632(2) 1.1784(2) 0.0311(9) Uani 1 1 d . . . . .
C95 C 0.8536(3) 0.1516(2) 0.9087(2) 0.0349(10) Uani 1 1 d . . . . .
H95 H 0.8713 0.1117 0.9194 0.042 Uiso 1 1 calc R . . . .
C12 C 0.9095(3) 0.0551(2) 1.2197(2) 0.0300(9) Uani 1 1 d . . . . .
C44 C 0.7068(3) 0.2103(3) 1.0087(2) 0.0413(12) Uani 1 1 d . . . . .
H44 H 0.7505 0.2012 0.9886 0.050 Uiso 1 1 calc R . . . .
C131 C 1.2210(4) 0.1388(3) 0.8262(3) 0.0459(13) Uani 1 1 d . . . . .
H131 H 1.2667 0.1127 0.8406 0.055 Uiso 1 1 calc R . . . .
C18 C 1.2366(3) 0.1154(2) 1.1619(2) 0.0424(12) Uani 1 1 d . . . . .
H18 H 1.2582 0.1331 1.1256 0.051 Uiso 1 1 calc R . . . .
C133 C 1.1587(3) 0.2327(2) 0.7556(2) 0.0346(10) Uani 1 1 d . . . . .
C159 C 0.9582(4) 0.3118(2) 0.5923(3) 0.0429(12) Uani 1 1 d . . . . .
H159 H 0.9134 0.2948 0.6120 0.051 Uiso 1 1 calc R . . . .
C78 C 0.8663(3) 0.4052(3) 1.0582(3) 0.0426(12) Uani 1 1 d . . . . .
H78 H 0.8179 0.4078 1.0770 0.051 Uiso 1 1 calc R . . . .
C62 C 1.0959(3) 0.2598(2) 1.0728(2) 0.0328(10) Uani 1 1 d . . . . .
H62A H 1.0431 0.2808 1.0725 0.039 Uiso 1 1 calc R . . . .
H62B H 1.1115 0.2383 1.1120 0.039 Uiso 1 1 calc R . . . .
C27 C 0.7656(3) 0.0819(2) 1.1839(2) 0.0323(10) Uani 1 1 d . . . . .
N142 N 1.2890(3) 0.3005(3) 0.5607(2) 0.0471(11) Uani 1 1 d . . . . .
C19 C 1.2820(4) 0.1013(3) 1.2078(3) 0.0462(13) Uani 1 1 d . . . . .
H19 H 1.3351 0.1087 1.2032 0.055 Uiso 1 1 calc R . . . .
C170 C 0.8705(3) 0.1032(2) 0.6640(2) 0.0358(10) Uani 1 1 d . . . . .
H17A H 0.8407 0.1424 0.6502 0.043 Uiso 1 1 calc R . . . .
H17B H 0.9230 0.1070 0.6458 0.043 Uiso 1 1 calc R . . . .
C23 C 0.8735(3) 0.0477(2) 1.1331(2) 0.0330(10) Uani 1 1 d . . . . .
H23 H 0.9276 0.0365 1.1288 0.040 Uiso 1 1 calc R . . . .
C172 C 1.1978(4) -0.0987(3) 1.4110(2) 0.0429(12) Uani 1 1 d . . . . .
H17C H 1.2387 -0.1307 1.4127 0.051 Uiso 1 1 calc R . . . .
H17D H 1.1533 -0.1160 1.4354 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7346(3) 0.1001(2) 1.2313(2) 0.0341(10) Uani 1 1 d . . . . .
H28A H 0.7162 0.0661 1.2628 0.041 Uiso 1 1 calc R . . . .
H28B H 0.7781 0.1124 1.2444 0.041 Uiso 1 1 calc R . . . .
C101 C 0.6673(3) 0.4181(2) 0.8079(2) 0.0355(10) Uani 1 1 d . . . . .
H10C H 0.7028 0.4444 0.8098 0.043 Uiso 1 1 calc R . . . .
H10D H 0.6300 0.4095 0.8397 0.043 Uiso 1 1 calc R . . . .
C79 C 0.8757(3) 0.3764(2) 1.0228(2) 0.0371(11) Uani 1 1 d . . . . .
H79 H 0.8336 0.3588 1.0180 0.044 Uiso 1 1 calc R . . . .
C165 C 0.9553(3) 0.0660(2) 0.8091(2) 0.0361(11) Uani 1 1 d . . . . .
H165 H 1.0012 0.0707 0.8236 0.043 Uiso 1 1 calc R . . . .
C153 C 1.0911(3) 0.1045(2) 0.7244(2) 0.0338(10) Uani 1 1 d . . . . .
H153 H 1.1068 0.0670 0.7520 0.041 Uiso 1 1 calc R . . . .
C76 C 1.0028(3) 0.4254(2) 1.0367(2) 0.0352(10) Uani 1 1 d . . . . .
H76 H 1.0461 0.4419 1.0416 0.042 Uiso 1 1 calc R . . . .
C136 C 1.2469(4) 0.3466(2) 0.6252(2) 0.0401(11) Uani 1 1 d . . . . .
H13C H 1.2748 0.3622 0.6460 0.048 Uiso 1 1 calc R . . . .
H13D H 1.1978 0.3725 0.6114 0.048 Uiso 1 1 calc R . . . .
C102 C 0.6227(3) 0.4477(2) 0.7538(2) 0.0372(11) Uani 1 1 d . . . . .
C65 C 1.2155(3) 0.3845(2) 1.0461(2) 0.0385(11) Uani 1 1 d . . . . .
C69 C 1.2372(4) 0.4597(2) 0.9588(3) 0.0443(13) Uani 1 1 d . . . . .
H69 H 1.2280 0.4785 0.9202 0.053 Uiso 1 1 calc R . . . .
C97 C 0.7513(3) 0.2344(2) 0.8703(2) 0.0349(10) Uani 1 1 d . . . . .
H97 H 0.7007 0.2490 0.8553 0.042 Uiso 1 1 calc R . . . .
C125 C 0.6414(4) 0.2394(3) 0.7226(3) 0.0444(12) Uani 1 1 d . . . . .
H125 H 0.5906 0.2339 0.7157 0.053 Uiso 1 1 calc R . . . .
C155 C 0.9882(3) 0.1820(2) 0.6734(2) 0.0327(10) Uani 1 1 d . . . . .
H155 H 0.9348 0.1961 0.6647 0.039 Uiso 1 1 calc R . . . .
C64 C 1.1732(3) 0.3304(2) 1.0797(2) 0.0385(11) Uani 1 1 d . . . . .
H64A H 1.2076 0.3017 1.1095 0.046 Uiso 1 1 calc R . . . .
H64B H 1.1249 0.3416 1.0973 0.046 Uiso 1 1 calc R . . . .
C137 C 1.2986(4) 0.3446(3) 0.5759(3) 0.0459(13) Uani 1 1 d . . . . .
C106 C 0.6192(4) 0.4644(2) 0.6597(2) 0.0402(11) Uani 1 1 d . . . . .
H106 H 0.6427 0.4579 0.6291 0.048 Uiso 1 1 calc R . . . .
C162 C 1.0927(4) 0.3589(3) 0.5364(2) 0.0460(13) Uani 1 1 d . . . . .
H162 H 1.1381 0.3755 0.5172 0.055 Uiso 1 1 calc R . . . .
C87 C 1.1531(3) 0.3066(2) 0.8962(2) 0.0354(10) Uani 1 1 d . . . . .
C132 C 1.2269(4) 0.1912(3) 0.7783(3) 0.0421(12) Uani 1 1 d . . . . .
H132 H 1.2766 0.1993 0.7608 0.050 Uiso 1 1 calc R . . . .
C113 C 0.8730(4) 0.5265(2) 0.7375(3) 0.0438(12) Uani 1 1 d . . . . .
H113 H 0.8583 0.5654 0.7330 0.053 Uiso 1 1 calc R . . . .
C55 C 0.7511(4) 0.2509(3) 1.2641(3) 0.0449(13) Uani 1 1 d . . . . .
H55 H 0.6975 0.2586 1.2730 0.054 Uiso 1 1 calc R . . . .
C167 C 0.8276(4) 0.0310(2) 0.8242(2) 0.0392(11) Uani 1 1 d . . . . .
H167 H 0.7868 0.0127 0.8487 0.047 Uiso 1 1 calc R . . . .
C24 C 0.8199(4) 0.0488(2) 1.0951(2) 0.0394(11) Uani 1 1 d . . . . .
H24 H 0.8378 0.0391 1.0652 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7130(3) 0.0815(2) 1.1457(2) 0.0396(11) Uani 1 1 d . . . . .
H26 H 0.6588 0.0927 1.1494 0.047 Uiso 1 1 calc R . . . .
C20 C 1.2481(3) 0.0758(2) 1.2613(2) 0.0386(11) Uani 1 1 d . . . . .
H20 H 1.2791 0.0670 1.2924 0.046 Uiso 1 1 calc R . . . .
C130 C 1.1481(4) 0.1252(2) 0.8524(3) 0.0466(14) Uani 1 1 d . . . . .
H130 H 1.1443 0.0898 0.8841 0.056 Uiso 1 1 calc R . . . .
C166 C 0.8954(4) 0.0369(2) 0.8461(2) 0.0406(12) Uani 1 1 d . . . . .
H166 H 0.9013 0.0218 0.8850 0.049 Uiso 1 1 calc R . . . .
C114 C 0.9484(4) 0.4979(3) 0.7558(3) 0.0452(13) Uani 1 1 d . . . . .
H114 H 0.9852 0.5174 0.7641 0.054 Uiso 1 1 calc R . . . .
C52 C 0.9069(4) 0.2279(3) 1.2386(3) 0.0458(13) Uani 1 1 d . . . . .
H52 H 0.9600 0.2203 1.2288 0.055 Uiso 1 1 calc R . . . .
C115 C 0.9688(3) 0.4403(2) 0.7617(2) 0.0350(10) Uani 1 1 d . . . . .
H115 H 1.0189 0.4204 0.7747 0.042 Uiso 1 1 calc R . . . .
C89 C 1.2733(4) 0.2794(4) 0.8536(3) 0.0550(16) Uani 1 1 d . . . . .
H89 H 1.3010 0.2585 0.8343 0.066 Uiso 1 1 calc R . . . .
C59 C 1.0907(4) 0.1259(2) 1.0097(2) 0.0402(11) Uani 1 1 d . . . . .
H59 H 1.0909 0.0957 0.9979 0.048 Uiso 1 1 calc R . . . .
C161 C 1.0195(4) 0.3923(3) 0.5226(3) 0.0505(15) Uani 1 1 d . . . . .
H161 H 1.0159 0.4304 0.4939 0.061 Uiso 1 1 calc R . . . .
C68 C 1.2887(4) 0.4820(3) 0.9816(3) 0.0578(17) Uani 1 1 d . . . . .
H68 H 1.3140 0.5148 0.9585 0.069 Uiso 1 1 calc R . . . .
C150 C 1.2722(4) 0.0707(3) 0.7334(3) 0.0517(15) Uani 1 1 d . . . . .
H150 H 1.2415 0.0426 0.7591 0.062 Uiso 1 1 calc R . . . .
C151 C 1.2352(3) 0.1249(2) 0.6948(3) 0.0390(11) Uani 1 1 d . . . . .
C148 C 1.3989(4) 0.1024(4) 0.6921(4) 0.0617(18) Uani 1 1 d . . . . .
H148 H 1.4543 0.0955 0.6896 0.074 Uiso 1 1 calc R . . . .
C8 C 0.8867(4) -0.0425(3) 1.4055(2) 0.0451(13) Uani 1 1 d . . . . .
H8 H 0.8426 -0.0419 1.3861 0.054 Uiso 1 1 calc R . . . .
C53 C 0.8880(4) 0.2377(3) 1.2867(3) 0.0524(15) Uani 1 1 d . . . . .
H53 H 0.9275 0.2359 1.3105 0.063 Uiso 1 1 calc R . . . .
C124 C 0.7043(4) 0.1932(3) 0.7364(3) 0.0447(13) Uani 1 1 d . . . . .
H124 H 0.6961 0.1563 0.7387 0.054 Uiso 1 1 calc R . . . .
C54 C 0.8063(4) 0.2505(3) 1.2983(3) 0.0480(14) Uani 1 1 d . . . . .
H54 H 0.7911 0.2586 1.3296 0.058 Uiso 1 1 calc R . . . .
C91 C 1.2695(4) 0.3417(3) 0.9022(3) 0.0472(13) Uani 1 1 d . . . . .
H91 H 1.2961 0.3635 0.9153 0.057 Uiso 1 1 calc R . . . .
C88 C 1.1922(3) 0.2767(3) 0.8655(3) 0.0430(12) Uani 1 1 d . . . . .
H88 H 1.1643 0.2551 0.8530 0.052 Uiso 1 1 calc R . . . .
C105 C 0.5475(4) 0.5008(3) 0.6522(3) 0.0526(15) Uani 1 1 d . . . . .
H105 H 0.5233 0.5183 0.6172 0.063 Uiso 1 1 calc R . . . .
C147 C 1.3583(4) 0.1546(3) 0.6562(3) 0.0490(14) Uani 1 1 d . . . . .
H147 H 1.3877 0.1833 0.6298 0.059 Uiso 1 1 calc R . . . .
C42 C 0.5664(4) 0.2286(4) 1.0229(3) 0.0562(17) Uani 1 1 d . . . . .
H42 H 0.5142 0.2321 1.0118 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5803(3) 0.2361(3) 1.0699(2) 0.0416(12) Uani 1 1 d . . . . .
H41 H 0.5371 0.2452 1.0903 0.050 Uiso 1 1 calc R . . . .
C31 C 0.5657(3) 0.2070(3) 1.2471(2) 0.0392(11) Uani 1 1 d . . . . .
C34 C 0.4644(4) 0.3093(4) 1.2125(4) 0.0618(19) Uani 1 1 d . . . . .
H34 H 0.4305 0.3446 1.1997 0.074 Uiso 1 1 calc R . . . .
C5 C 1.0197(4) -0.0446(3) 1.4600(2) 0.0431(12) Uani 1 1 d . . . . .
H5 H 1.0645 -0.0448 1.4787 0.052 Uiso 1 1 calc R . . . .
C30 C 0.6257(3) 0.1524(2) 1.2644(2) 0.0378(11) Uani 1 1 d . . . . .
H30A H 0.6642 0.1538 1.2894 0.045 Uiso 1 1 calc R . . . .
H30B H 0.5987 0.1174 1.2846 0.045 Uiso 1 1 calc R . . . .
C175 C 1.3178(4) -0.0400(4) 1.4881(3) 0.0618(18) Uani 1 1 d . . . . .
H175 H 1.3562 -0.0529 1.5158 0.074 Uiso 1 1 calc R . . . .
C66 C 1.2645(4) 0.4049(3) 1.0716(3) 0.0511(14) Uani 1 1 d . . . . .
H66 H 1.2728 0.3855 1.1103 0.061 Uiso 1 1 calc R . . . .
C6 C 0.9541(4) -0.0709(4) 1.4918(2) 0.0536(16) Uani 1 1 d . . . . .
H6 H 0.9557 -0.0891 1.5311 0.064 Uiso 1 1 calc R . . . .
C160 C 0.9507(4) 0.3692(3) 0.5513(3) 0.0502(14) Uani 1 1 d . . . . .
H160 H 0.9011 0.3918 0.5431 0.060 Uiso 1 1 calc R . . . .
C173 C 1.2309(4) -0.0584(3) 1.4308(2) 0.0439(12) Uani 1 1 d . . . . .
C43 C 0.6301(4) 0.2156(4) 0.9914(3) 0.0521(15) Uani 1 1 d . . . . .
H43 H 0.6211 0.2106 0.9590 0.063 Uiso 1 1 calc R . . . .
C177 C 1.2307(4) 0.0371(3) 1.4222(3) 0.0463(13) Uani 1 1 d . . . . .
H177 H 1.2108 0.0770 1.4056 0.056 Uiso 1 1 calc R . . . .
C103 C 0.5514(4) 0.4842(3) 0.7488(3) 0.0503(14) Uani 1 1 d . . . . .
H103 H 0.5296 0.4909 0.7796 0.060 Uiso 1 1 calc R . . . .
C35 C 0.5314(4) 0.3031(3) 1.1815(3) 0.0527(15) Uani 1 1 d . . . . .
H35 H 0.5424 0.3347 1.1478 0.063 Uiso 1 1 calc R . . . .
C33 C 0.4477(4) 0.2643(4) 1.2613(4) 0.065(2) Uani 1 1 d . . . . .
H33 H 0.4019 0.2681 1.2823 0.078 Uiso 1 1 calc R . . . .
C90 C 1.3128(4) 0.3142(3) 0.8711(3) 0.0551(16) Uani 1 1 d . . . . .
H90 H 1.3665 0.3186 0.8620 0.066 Uiso 1 1 calc R . . . .
C149 C 1.3546(4) 0.0593(3) 0.7331(4) 0.066(2) Uani 1 1 d . . . . .
H149 H 1.3803 0.0240 0.7592 0.079 Uiso 1 1 calc R . . . .
C32 C 0.5002(4) 0.2108(3) 1.2807(3) 0.0535(15) Uani 1 1 d . . . . .
H32 H 0.4907 0.1793 1.3150 0.064 Uiso 1 1 calc R . . . .
C176 C 1.2886(5) 0.0183(4) 1.4628(3) 0.0589(17) Uani 1 1 d . . . . .
H176 H 1.3077 0.0455 1.4728 0.071 Uiso 1 1 calc R . . . .
C139 C 1.3942(6) 0.3823(4) 0.5005(3) 0.074(3) Uani 1 1 d . . . . .
H139 H 1.4285 0.4102 0.4797 0.089 Uiso 1 1 calc R . . . .
C104 C 0.5127(4) 0.5106(3) 0.6976(3) 0.0558(16) Uani 1 1 d . . . . .
H104 H 0.4643 0.5344 0.6939 0.067 Uiso 1 1 calc R . . . .
C67 C 1.3019(4) 0.4552(3) 1.0386(3) 0.0557(17) Uani 1 1 d . . . . .
H67 H 1.3350 0.4701 1.0550 0.067 Uiso 1 1 calc R . . . .
C7 C 0.8869(4) -0.0697(4) 1.4643(3) 0.0575(17) Uani 1 1 d . . . . .
H7 H 0.8425 -0.0868 1.4847 0.069 Uiso 1 1 calc R . . . .
C141 C 1.3316(5) 0.2973(5) 0.5157(3) 0.073(3) Uani 1 1 d . . . . .
H141 H 1.3240 0.2677 0.5046 0.088 Uiso 1 1 calc R . . . .
C138 C 1.3509(5) 0.3856(4) 0.5467(3) 0.0577(17) Uani 1 1 d . . . . .
H138 H 1.3570 0.4154 0.5579 0.069 Uiso 1 1 calc R . . . .
C174 C 1.2895(4) -0.0796(3) 1.4722(3) 0.0544(15) Uani 1 1 d . . . . .
H174 H 1.3089 -0.1196 1.4886 0.065 Uiso 1 1 calc R . . . .
C140 C 1.3852(7) 0.3359(6) 0.4861(4) 0.096(4) Uani 1 1 d . . . . .
H140 H 1.4154 0.3314 0.4565 0.115 Uiso 1 1 calc R . . . .
Br5 Br 0.5000 0.5000 0.5000 0.0751(4) Uani 1 2 d S T P . .
Br19 Br 0.04837(6) 0.35435(4) 0.20517(5) 0.0713(3) Uani 0.9 1 d . . . . .
Br6 Br 0.04697(7) 0.45731(6) 0.62607(4) 0.0706(3) Uani 0.8 1 d . . . . .
Br7 Br 0.34661(12) 0.25504(13) 0.03181(10) 0.0784(7) Uani 0.4 1 d . . . . .
Br8 Br 0.78479(15) 0.25662(10) 0.58542(12) 0.0559(5) Uani 0.3 1 d . . . . .
Br9 Br 0.38642(15) 0.14594(12) 0.01035(13) 0.0603(6) Uani 0.3 1 d . . . . .
Br39 Br 0.50827(13) 0.10207(15) 0.19356(12) 0.0694(7) Uani 0.3 1 d . . . . .
Br10 Br 0.16463(15) 0.43735(16) 0.70982(17) 0.0645(9) Uani 0.25 1 d . . . . .
Br14 Br 0.5949(2) 0.7465(2) 0.2910(2) 0.1061(14) Uani 0.3 1 d . . . . .
Br12 Br 0.6172(3) 0.19575(18) 0.38914(14) 0.0992(13) Uani 0.3 1 d . . . . .
O199 O 0.1161(3) 0.21946(19) 0.22206(18) 0.0474(9) Uiso 1 1 d . . . . .
O212 O 0.9390(3) 0.50746(19) 0.88853(18) 0.0476(9) Uiso 1 1 d . . . . .
O211 O 0.8004(3) 0.4634(2) 0.8819(2) 0.0536(10) Uiso 1 1 d . . . . .
O210 O 0.8641(3) 0.5048(3) 0.5841(2) 0.0646(13) Uiso 1 1 d . . . . .
O208 O 0.5477(4) 0.6489(3) 0.2887(2) 0.0677(13) Uiso 1 1 d . . . . .
O213 O 0.5125(4) 0.5301(3) 0.8785(2) 0.0665(13) Uiso 1 1 d . . . . .
O202 O 0.4048(4) 0.2172(3) 0.1523(2) 0.0674(13) Uiso 1 1 d . . . . .
O196 O 0.7623(4) 0.0971(3) 0.3694(3) 0.0755(15) Uiso 1 1 d . . . . .
O193 O 0.7119(4) 0.3653(3) 0.5829(3) 0.0748(15) Uiso 1 1 d . . . . .
O201 O 0.2807(3) 0.2303(2) 0.2253(2) 0.0610(12) Uiso 1 1 d . . . . .
O207 O 0.3358(4) 0.4426(3) 0.7067(2) 0.0679(13) Uiso 1 1 d . . . . .
O204 O 0.3412(4) 0.4763(3) 0.7951(3) 0.0780(16) Uiso 1 1 d . . . . .
O194 O 0.5426(4) 0.3706(3) 0.6056(3) 0.0771(16) Uiso 1 1 d . . . . .
O198 O 0.2642(4) 0.6031(3) 0.8387(3) 0.0726(14) Uiso 1 1 d . . . . .
O209 O 0.8318(4) 0.5155(3) 0.4796(3) 0.0809(17) Uiso 1 1 d . . . . .
O200 O 0.3312(5) 0.1441(3) 0.3310(3) 0.0901(19) Uiso 1 1 d . . . . .
O197 O 0.8947(5) 0.1003(3) 0.4194(3) 0.0867(18) Uiso 1 1 d . . . . .
O195 O 0.4917(4) 0.2602(3) 0.6199(3) 0.0860(18) Uiso 1 1 d . . . . .
O205 O 0.1452(5) 0.6061(4) 0.7627(3) 0.092(2) Uiso 1 1 d . . . . .
O191 O 0.3063(5) 0.1325(4) 0.5282(4) 0.098(2) Uiso 1 1 d . . . . .
O203 O 0.4514(5) 0.4107(4) 0.8790(4) 0.100(2) Uiso 1 1 d . . . . .
Br73 Br 1.1019(10) 0.4610(6) 0.8633(8) 0.047(3) Uani 0.05 1 d . . . A 2
O192 O 0.9329(5) 0.2180(3) 0.5326(3) 0.0887(19) Uiso 1 1 d . . . . .
O206 O 0.8258(3) 0.5158(2) 0.2056(2) 0.0627(12) Uiso 1 1 d . . . B 1
Br13 Br 0.6610(2) 0.62644(15) 0.68037(14) 0.0831(9) Uani 0.3 1 d . . . 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
Br2 Ni1 2.6288(11) . ?
Ni10 N7 1.997(4) . ?
Ni10 N107 2.054(4) . ?
Ni10 N111 2.127(5) . ?
Ni10 O109 2.079(4) . ?
Ni10 N100 2.137(4) . ?
Ni10 N127 2.115(4) . ?
Ni1 N21 2.093(4) . ?
Ni1 N15 1.988(4) . ?
Ni1 N4 2.117(5) . ?
Ni1 N178 2.055(5) . ?
Ni1 N171 2.133(4) . ?
Ni71 N86 1.993(4) . ?
Ni71 N75 2.119(4) . ?
Ni71 N70 2.060(5) . ?
Ni71 O72 2.080(4) . ?
Ni71 N92 2.108(4) . ?
Ni71 N63 2.147(4) . ?
Ni71 Br73 2.596(18) . ?
Ni37 N56 2.118(5) . ?
Ni37 N50 2.002(4) . ?
Ni37 N40 2.093(4) . ?
Ni37 N36 2.058(5) . ?
Ni37 O38 2.092(4) . ?
Ni37 N29 2.130(4) . ?
Ni14 N163 2.125(5) . ?
Ni14 N157 1.990(4) . ?
Ni14 O144 2.083(5) . ?
Ni14 N146 2.113(5) . ?
Ni14 N135 2.139(4) . ?
Ni14 N142 2.028(5) . ?
N86 C85 1.335(6) . ?
N86 C81 1.352(6) . ?
N7 C121 1.342(6) . ?
N7 C117 1.337(7) . ?
N75 C80 1.351(7) . ?
N75 C76 1.355(6) . ?
N56 C51 1.350(7) . ?
N56 C55 1.352(7) . ?
N107 C102 1.340(7) . ?
N107 C106 1.340(7) . ?
N70 C65 1.345(7) . ?
N70 C69 1.341(7) . ?
O72 H72A 0.8961 . ?
O72 H72B 0.8960 . ?
N50 C49 1.334(7) . ?
N50 C46 1.336(7) . ?
N111 C116 1.366(7) . ?
N111 C112 1.336(7) . ?
N40 C214 1.350(7) . ?
N40 C41 1.360(7) . ?
N163 C158 1.354(7) . ?
N163 C162 1.341(7) . ?
N157 C156 1.325(7) . ?
N157 C152 1.340(7) . ?
N21 C16 1.344(7) . ?
N21 C20 1.349(7) . ?
N15 C10 1.343(7) . ?
N15 C14 1.342(6) . ?
O109 H10A 0.8641 . ?
O109 H10B 0.8629 . ?
N4 C9 1.366(7) . ?
N4 C5 1.329(7) . ?
O144 H14A 0.9173 . ?
O144 H14B 0.9164 . ?
C49 C48 1.384(7) . ?
C49 C51 1.504(7) . ?
C156 C158 1.482(7) . ?
C156 C155 1.394(7) . ?
N92 C87 1.345(7) . ?
N92 C91 1.346(7) . ?
C98 C93 1.413(7) . ?
C98 C99 1.515(6) . ?
C98 C97 1.405(7) . ?
N146 C151 1.351(7) . ?
N146 C147 1.342(8) . ?
N100 H100 0.9800 . ?
N100 C99 1.472(6) . ?
N100 C101 1.480(6) . ?
C10 C11 1.378(7) . ?
C10 C9 1.469(7) . ?
N178 C173 1.343(8) . ?
N178 C177 1.337(8) . ?
C118 H118 0.9300 . ?
C118 C117 1.391(7) . ?
C118 C119 1.408(6) . ?
C169 C164 1.388(7) . ?
C169 C168 1.412(7) . ?
C169 C170 1.538(7) . ?
C93 C83 1.505(6) . ?
C93 C94 1.392(7) . ?
C121 C122 1.476(7) . ?
C121 C120 1.394(7) . ?
N127 C122 1.359(6) . ?
N127 C126 1.327(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.391(6) . ?
C82 C81 1.388(7) . ?
C61 H61 0.9300 . ?
C61 C60 1.401(8) . ?
C61 C86 1.376(7) . ?
C158 C159 1.398(8) . ?
C45 C48 1.393(7) . ?
C45 C47 1.425(7) . ?
C45 C57 1.496(7) . ?
N36 C31 1.341(8) . ?
N36 C35 1.350(8) . ?
C48 H48 0.9300 . ?
C46 C47 1.382(7) . ?
C46 C214 1.498(7) . ?
C116 C117 1.484(7) . ?
C116 C115 1.374(7) . ?
N63 H63 0.9800 . ?
N63 C62 1.478(6) . ?
N63 C64 1.474(7) . ?
C85 C84 1.378(7) . ?
C85 C87 1.497(7) . ?
C14 C13 1.390(7) . ?
C14 C16 1.484(7) . ?
C96 H96 0.9300 . ?
C96 C95 1.376(8) . ?
C96 C97 1.395(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(7) . ?
O38 H38A 0.8874 . ?
O38 H38B 0.8879 . ?
C154 C164 1.481(7) . ?
C154 C153 1.398(7) . ?
C154 C155 1.405(7) . ?
N135 H135 0.9800 . ?
N135 C134 1.491(6) . ?
N135 C136 1.491(7) . ?
C152 C153 1.393(8) . ?
C152 C151 1.468(8) . ?
C122 C123 1.386(7) . ?
C120 H120 0.9300 . ?
C120 C119 1.384(7) . ?
N29 H29 0.9800 . ?
N29 C28 1.490(6) . ?
N29 C30 1.492(6) . ?
C47 H47 0.9300 . ?
N171 H171 0.9800 . ?
N171 C170 1.477(7) 2_757 ?
N171 C172 1.470(7) . ?
C9 C8 1.381(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.417(7) . ?
C214 C44 1.392(8) . ?
C123 H123 0.9300 . ?
C123 C124 1.387(8) . ?
C119 C128 1.502(7) . ?
C57 C58 1.403(7) . ?
C57 C86 1.429(7) . ?
C129 H129 0.9300 . ?
C129 C128 1.398(7) . ?
C129 C130 1.380(8) . ?
C83 C84 1.405(7) . ?
C60 H60 0.9300 . ?
C60 C59 1.381(8) . ?
C84 H84 0.9300 . ?
C81 C80 1.468(6) . ?
C128 C133 1.404(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.405(8) . ?
C77 C76 1.380(8) . ?
C112 H112 0.9300 . ?
C112 C113 1.378(8) . ?
C94 H94 0.9300 . ?
C94 C95 1.403(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.383(8) . ?
C80 C79 1.385(8) . ?
C126 H126 0.9300 . ?
C126 C125 1.378(8) . ?
C134 H13A 0.9700 . ?
C134 H13B 0.9700 . ?
C134 C133 1.491(7) . ?
C86 C62 1.515(7) . ?
C164 C165 1.412(7) . ?
C51 C52 1.369(8) . ?
C16 C17 1.398(7) . ?
C168 H168 0.9300 . ?
C168 C167 1.409(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.382(9) . ?
C25 C26 1.399(8) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.377(8) . ?
C22 C12 1.491(7) . ?
C22 C27 1.416(7) . ?
C22 C23 1.414(7) . ?
C95 H95 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.376(8) . ?
C131 H131 0.9300 . ?
C131 C132 1.389(9) . ?
C131 C130 1.375(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(9) . ?
C133 C132 1.420(7) . ?
C159 H159 0.9300 . ?
C159 C160 1.379(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.379(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C27 C28 1.524(7) . ?
C27 C26 1.389(8) . ?
N142 C137 1.353(8) . ?
N142 C141 1.356(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(8) . ?
C170 N171 1.477(7) 2_757 ?
C170 H17A 0.9700 . ?
C170 H17B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.383(8) . ?
C172 H17C 0.9700 . ?
C172 H17D 0.9700 . ?
C172 C173 1.500(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.495(7) . ?
C79 H79 0.9300 . ?
C165 H165 0.9300 . ?
C165 C166 1.397(8) . ?
C153 H153 0.9300 . ?
C76 H76 0.9300 . ?
C136 H13C 0.9700 . ?
C136 H13D 0.9700 . ?
C136 C137 1.513(8) . ?
C102 C103 1.387(8) . ?
C65 C64 1.512(8) . ?
C65 C66 1.371(8) . ?
C69 H69 0.9300 . ?
C69 C68 1.385(9) . ?
C97 H97 0.9300 . ?
C125 H125 0.9300 . ?
C125 C124 1.404(8) . ?
C155 H155 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C137 C138 1.380(9) . ?
C106 H106 0.9300 . ?
C106 C105 1.384(8) . ?
C162 H162 0.9300 . ?
C162 C161 1.375(10) . ?
C87 C88 1.387(8) . ?
C132 H132 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.386(9) . ?
C55 H55 0.9300 . ?
C55 C54 1.337(9) . ?
C167 H167 0.9300 . ?
C167 C166 1.372(9) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C130 H130 0.9300 . ?
C166 H166 0.9300 . ?
C114 H114 0.9300 . ?
C114 C115 1.383(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(9) . ?
C115 H115 0.9300 . ?
C89 H89 0.9300 . ?
C89 C88 1.387(9) . ?
C89 C90 1.399(9) . ?
C59 H59 0.9300 . ?
C161 H161 0.9300 . ?
C161 C160 1.389(9) . ?
C68 H68 0.9300 . ?
C68 C67 1.372(11) . ?
C150 H150 0.9300 . ?
C150 C151 1.399(9) . ?
C150 C149 1.383(9) . ?
C148 H148 0.9300 . ?
C148 C147 1.371(11) . ?
C148 C149 1.413(12) . ?
C8 H8 0.9300 . ?
C8 C7 1.391(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.412(10) . ?
C124 H124 0.9300 . ?
C54 H54 0.9300 . ?
C91 H91 0.9300 . ?
C91 C90 1.382(9) . ?
C88 H88 0.9300 . ?
C105 H105 0.9300 . ?
C105 C104 1.381(10) . ?
C147 H147 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.359(9) . ?
C42 C43 1.390(9) . ?
C41 H41 0.9300 . ?
C31 C30 1.508(8) . ?
C31 C32 1.377(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(10) . ?
C34 C33 1.339(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C175 H175 0.9300 . ?
C175 C176 1.360(12) . ?
C175 C174 1.377(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.397(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(10) . ?
C160 H160 0.9300 . ?
C173 C174 1.402(8) . ?
C43 H43 0.9300 . ?
C177 H177 0.9300 . ?
C177 C176 1.385(10) . ?
C103 H103 0.9300 . ?
C103 C104 1.384(9) . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.418(11) . ?
C90 H90 0.9300 . ?
C149 H149 0.9300 . ?
C32 H32 0.9300 . ?
C176 H176 0.9300 . ?
C139 H139 0.9300 . ?
C139 C138 1.387(11) . ?
C139 C140 1.394(14) . ?
C104 H104 0.9300 . ?
C67 H67 0.9300 . ?
C7 H7 0.9300 . ?
C141 H141 0.9300 . ?
C141 C140 1.363(11) . ?
C138 H138 0.9300 . ?
C174 H174 0.9300 . ?
C140 H140 0.9300 . ?

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
N7 Ni10 N107 177.14(17) . . ?
N7 Ni10 N111 77.99(16) . . ?
N7 Ni10 O109 87.98(17) . . ?
N7 Ni10 N100 98.21(16) . . ?
N7 Ni10 N127 78.60(16) . . ?
N107 Ni10 N111 99.89(17) . . ?
N107 Ni10 O109 93.99(18) . . ?
N107 Ni10 N100 79.89(17) . . ?
N107 Ni10 N127 103.54(17) . . ?
N111 Ni10 N100 92.36(16) . . ?
O109 Ni10 N111 90.69(17) . . ?
O109 Ni10 N100 173.55(17) . . ?
O109 Ni10 N127 87.34(16) . . ?
N127 Ni10 N111 156.57(17) . . ?
N127 Ni10 N100 92.09(16) . . ?
N21 Ni1 Br2 86.98(12) . . ?
N21 Ni1 N4 156.43(18) . . ?
N21 Ni1 N171 91.05(17) . . ?
N15 Ni1 Br2 87.07(12) . . ?
N15 Ni1 N21 78.23(17) . . ?
N15 Ni1 N4 78.21(17) . . ?
N15 Ni1 N178 176.55(19) . . ?
N15 Ni1 N171 98.43(17) . . ?
N4 Ni1 Br2 90.93(13) . . ?
N4 Ni1 N171 93.26(17) . . ?
N178 Ni1 Br2 95.75(14) . . ?
N178 Ni1 N21 103.85(18) . . ?
N178 Ni1 N4 99.72(18) . . ?
N178 Ni1 N171 78.87(18) . . ?
N171 Ni1 Br2 173.66(12) . . ?
N86 Ni71 N75 77.94(16) . . ?
N86 Ni71 N70 177.02(18) . . ?
N86 Ni71 O72 90.91(17) . . ?
N86 Ni71 N92 78.08(17) . . ?
N86 Ni71 N63 97.70(16) . . ?
N86 Ni71 Br73 86.7(3) . . ?
N75 Ni71 N63 89.95(16) . . ?
N75 Ni71 Br73 99.0(4) . . ?
N70 Ni71 N75 101.90(17) . . ?
N70 Ni71 O72 92.05(18) . . ?
N70 Ni71 N92 102.11(18) . . ?
N70 Ni71 N63 79.32(17) . . ?
N70 Ni71 Br73 96.2(3) . . ?
O72 Ni71 N75 87.60(18) . . ?
O72 Ni71 N92 91.78(19) . . ?
O72 Ni71 N63 170.35(18) . . ?
N92 Ni71 N75 156.00(17) . . ?
N92 Ni71 N63 94.24(17) . . ?
N92 Ni71 Br73 78.6(4) . . ?
N63 Ni71 Br73 170.7(4) . . ?
N56 Ni37 N29 93.16(17) . . ?
N50 Ni37 N56 77.72(17) . . ?
N50 Ni37 N40 78.57(17) . . ?
N50 Ni37 N36 176.93(18) . . ?
N50 Ni37 O38 89.94(19) . . ?
N50 Ni37 N29 99.22(16) . . ?
N40 Ni37 N56 156.23(18) . . ?
N40 Ni37 N29 92.20(17) . . ?
N36 Ni37 N56 99.56(18) . . ?
N36 Ni37 N40 104.18(18) . . ?
N36 Ni37 O38 91.4(2) . . ?
N36 Ni37 N29 79.42(17) . . ?
O38 Ni37 N56 88.41(17) . . ?
O38 Ni37 N40 89.96(17) . . ?
O38 Ni37 N29 170.84(18) . . ?
N163 Ni14 N135 93.16(17) . . ?
N157 Ni14 N163 78.33(18) . . ?
N157 Ni14 O144 89.3(2) . . ?
N157 Ni14 N146 78.53(18) . . ?
N157 Ni14 N135 97.73(17) . . ?
N157 Ni14 N142 176.9(2) . . ?
O144 Ni14 N163 88.3(2) . . ?
O144 Ni14 N146 89.2(2) . . ?
O144 Ni14 N135 172.98(19) . . ?
N146 Ni14 N163 156.74(18) . . ?
N146 Ni14 N135 92.17(17) . . ?
N142 Ni14 N163 99.4(2) . . ?
N142 Ni14 O144 92.8(2) . . ?
N142 Ni14 N146 103.8(2) . . ?
N142 Ni14 N135 80.16(18) . . ?
C85 N86 Ni71 119.6(3) . . ?
C85 N86 C81 121.2(4) . . ?
C81 N86 Ni71 119.2(3) . . ?
C121 N7 Ni10 118.7(3) . . ?
C117 N7 Ni10 119.7(3) . . ?
C117 N7 C121 121.5(4) . . ?
C80 N75 Ni71 113.8(3) . . ?
C80 N75 C76 119.1(4) . . ?
C76 N75 Ni71 126.8(4) . . ?
C51 N56 Ni37 114.6(3) . . ?
C51 N56 C55 117.4(5) . . ?
C55 N56 Ni37 128.0(4) . . ?
C102 N107 Ni10 114.0(4) . . ?
C102 N107 C106 119.4(5) . . ?
C106 N107 Ni10 126.6(4) . . ?
C65 N70 Ni71 114.9(4) . . ?
C69 N70 Ni71 126.9(4) . . ?
C69 N70 C65 118.2(5) . . ?
Ni71 O72 H72A 112.3 . . ?
Ni71 O72 H72B 111.9 . . ?
H72A O72 H72B 106.6 . . ?
C49 N50 Ni37 120.1(3) . . ?
C49 N50 C46 120.9(5) . . ?
C46 N50 Ni37 118.9(4) . . ?
C116 N111 Ni10 113.4(3) . . ?
C112 N111 Ni10 127.9(4) . . ?
C112 N111 C116 118.5(5) . . ?
C214 N40 Ni37 114.3(3) . . ?
C214 N40 C41 118.0(5) . . ?
C41 N40 Ni37 127.6(4) . . ?
C158 N163 Ni14 113.2(3) . . ?
C162 N163 Ni14 128.5(4) . . ?
C162 N163 C158 118.1(5) . . ?
C156 N157 Ni14 118.9(4) . . ?
C156 N157 C152 122.5(5) . . ?
C152 N157 Ni14 118.5(4) . . ?
C16 N21 Ni1 115.2(3) . . ?
C16 N21 C20 117.6(5) . . ?
C20 N21 Ni1 127.1(4) . . ?
C10 N15 Ni1 119.5(3) . . ?
C14 N15 Ni1 118.6(3) . . ?
C14 N15 C10 121.9(4) . . ?
Ni10 O109 H10A 110.0 . . ?
Ni10 O109 H10B 110.2 . . ?
H10A O109 H10B 108.6 . . ?
C9 N4 Ni1 113.4(3) . . ?
C5 N4 Ni1 127.7(4) . . ?
C5 N4 C9 119.0(5) . . ?
Ni14 O144 H14A 113.6 . . ?
Ni14 O144 H14B 112.6 . . ?
H14A O144 H14B 105.4 . . ?
N50 C49 C48 121.6(4) . . ?
N50 C49 C51 113.0(5) . . ?
C48 C49 C51 125.3(5) . . ?
N157 C156 C158 114.7(5) . . ?
N157 C156 C155 121.0(5) . . ?
C155 C156 C158 124.3(5) . . ?
C87 N92 Ni71 114.4(3) . . ?
C91 N92 Ni71 127.7(4) . . ?
C91 N92 C87 117.9(5) . . ?
C93 C98 C99 122.3(4) . . ?
C97 C98 C93 117.8(4) . . ?
C97 C98 C99 119.9(4) . . ?
C151 N146 Ni14 113.2(4) . . ?
C147 N146 Ni14 128.0(4) . . ?
C147 N146 C151 118.7(5) . . ?
Ni10 N100 H100 106.3 . . ?
C99 N100 Ni10 121.2(3) . . ?
C99 N100 H100 106.3 . . ?
C99 N100 C101 110.8(4) . . ?
C101 N100 Ni10 105.0(3) . . ?
C101 N100 H100 106.3 . . ?
N15 C10 C11 120.2(4) . . ?
N15 C10 C9 113.8(5) . . ?
C11 C10 C9 126.0(5) . . ?
C173 N178 Ni1 114.1(4) . . ?
C177 N178 Ni1 127.1(4) . . ?
C177 N178 C173 118.8(5) . . ?
C117 C118 H118 120.9 . . ?
C117 C118 C119 118.3(4) . . ?
C119 C118 H118 120.9 . . ?
C164 C169 C168 119.5(5) . . ?
C164 C169 C170 120.7(4) . . ?
C168 C169 C170 119.7(5) . . ?
C98 C93 C83 123.6(4) . . ?
C94 C93 C98 120.9(4) . . ?
C94 C93 C83 115.4(4) . . ?
N7 C121 C122 114.0(4) . . ?
N7 C121 C120 119.7(5) . . ?
C120 C121 C122 126.3(4) . . ?
C122 N127 Ni10 113.2(3) . . ?
C126 N127 Ni10 127.6(3) . . ?
C126 N127 C122 119.2(4) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.6(4) . . ?
C60 C61 H61 118.7 . . ?
C86 C61 H61 118.7 . . ?
C86 C61 C60 122.6(5) . . ?
N163 C158 C156 114.5(5) . . ?
N163 C158 C159 122.2(5) . . ?
C159 C158 C156 123.3(5) . . ?
C48 C45 C47 117.8(5) . . ?
C48 C45 C57 124.0(5) . . ?
C47 C45 C57 117.9(4) . . ?
C31 N36 Ni37 114.4(4) . . ?
C31 N36 C35 118.6(5) . . ?
C35 N36 Ni37 126.9(5) . . ?
C49 C48 C45 119.3(5) . . ?
C49 C48 H48 120.3 . . ?
C45 C48 H48 120.3 . . ?
N50 C46 C47 121.2(5) . . ?
N50 C46 C214 113.3(5) . . ?
C47 C46 C214 125.6(5) . . ?
N111 C116 C117 114.7(4) . . ?
N111 C116 C115 121.4(5) . . ?
C115 C116 C117 123.8(5) . . ?
Ni71 N63 H63 107.2 . . ?
C62 N63 Ni71 119.0(3) . . ?
C62 N63 H63 107.2 . . ?
C64 N63 Ni71 106.1(3) . . ?
C64 N63 H63 107.2 . . ?
C64 N63 C62 109.7(4) . . ?
N86 C85 C84 121.0(4) . . ?
N86 C85 C87 113.2(4) . . ?
C84 C85 C87 125.8(4) . . ?
N15 C14 C13 120.3(4) . . ?
N15 C14 C16 114.3(4) . . ?
C13 C14 C16 125.5(4) . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 121.0(5) . . ?
C97 C96 H96 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
Ni37 O38 H38A 111.5 . . ?
Ni37 O38 H38B 111.8 . . ?
H38A O38 H38B 107.2 . . ?
C153 C154 C164 121.2(4) . . ?
C153 C154 C155 118.7(5) . . ?
C155 C154 C164 119.9(5) . . ?
Ni14 N135 H135 107.0 . . ?
C134 N135 Ni14 121.4(3) . . ?
C134 N135 H135 107.0 . . ?
C134 N135 C136 108.5(4) . . ?
C136 N135 Ni14 105.1(3) . . ?
C136 N135 H135 107.0 . . ?
N157 C152 C153 119.5(5) . . ?
N157 C152 C151 114.2(5) . . ?
C153 C152 C151 126.3(5) . . ?
N7 C117 C118 121.4(4) . . ?
N7 C117 C116 113.6(4) . . ?
C118 C117 C116 125.0(5) . . ?
N127 C122 C121 115.4(4) . . ?
N127 C122 C123 121.1(5) . . ?
C123 C122 C121 123.5(5) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 C121 120.3(4) . . ?
C119 C120 H120 119.9 . . ?
Ni37 N29 H29 106.9 . . ?
C28 N29 Ni37 121.5(3) . . ?
C28 N29 H29 106.9 . . ?
C28 N29 C30 108.9(4) . . ?
C30 N29 Ni37 104.9(3) . . ?
C30 N29 H29 106.9 . . ?
C45 C47 H47 120.5 . . ?
C46 C47 C45 119.1(5) . . ?
C46 C47 H47 120.5 . . ?
Ni1 N171 H171 106.3 . . ?
C170 N171 Ni1 122.3(3) 2_757 . ?
C170 N171 H171 106.3 2_757 . ?
C172 N171 Ni1 106.0(3) . . ?
C172 N171 H171 106.3 . . ?
C172 N171 C170 108.8(4) . 2_757 ?
N4 C9 C10 115.1(5) . . ?
N4 C9 C8 121.5(5) . . ?
C8 C9 C10 123.4(5) . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
N40 C214 C46 114.9(4) . . ?
N40 C214 C44 122.5(5) . . ?
C44 C214 C46 122.6(5) . . ?
C122 C123 H123 120.3 . . ?
C122 C123 C124 119.4(5) . . ?
C124 C123 H123 120.3 . . ?
C118 C119 C128 120.7(4) . . ?
C120 C119 C118 118.7(4) . . ?
C120 C119 C128 120.4(4) . . ?
C58 C57 C45 117.1(5) . . ?
C58 C57 C86 118.2(5) . . ?
C86 C57 C45 124.6(5) . . ?
C128 C129 H129 119.4 . . ?
C130 C129 H129 119.4 . . ?
C130 C129 C128 121.2(5) . . ?
C82 C83 C93 121.6(4) . . ?
C82 C83 C84 118.4(4) . . ?
C84 C83 C93 119.6(4) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 C61 119.3(5) . . ?
C59 C60 H60 120.3 . . ?
C85 C84 C83 119.4(4) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
N86 C81 C82 120.3(4) . . ?
N86 C81 C80 113.3(4) . . ?
C82 C81 C80 126.3(4) . . ?
C129 C128 C119 115.8(5) . . ?
C129 C128 C133 120.7(5) . . ?
C133 C128 C119 123.5(4) . . ?
C78 C77 H77 120.4 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.2(5) . . ?
N111 C112 H112 118.5 . . ?
N111 C112 C113 123.0(5) . . ?
C113 C112 H112 118.5 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.1(5) . . ?
C95 C94 H94 120.0 . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.2(5) . . ?
C59 C58 H58 118.9 . . ?
N75 C80 C81 115.4(4) . . ?
N75 C80 C79 121.6(4) . . ?
C79 C80 C81 122.9(5) . . ?
N127 C126 H126 118.3 . . ?
N127 C126 C125 123.4(5) . . ?
C125 C126 H126 118.3 . . ?
N135 C134 H13A 108.8 . . ?
N135 C134 H13B 108.8 . . ?
N135 C134 C133 113.7(4) . . ?
H13A C134 H13B 107.7 . . ?
C133 C134 H13A 108.8 . . ?
C133 C134 H13B 108.8 . . ?
C61 C86 C57 118.3(5) . . ?
C61 C86 C62 120.0(5) . . ?
C57 C86 C62 121.6(4) . . ?
C169 C164 C154 123.8(5) . . ?
C169 C164 C165 119.5(5) . . ?
C165 C164 C154 116.4(5) . . ?
N56 C51 C49 114.5(5) . . ?
N56 C51 C52 122.6(5) . . ?
C52 C51 C49 122.9(5) . . ?
N21 C16 C14 113.7(4) . . ?
N21 C16 C17 122.4(5) . . ?
C17 C16 C14 123.9(5) . . ?
C169 C168 H168 120.3 . . ?
C167 C168 C169 119.5(5) . . ?
C167 C168 H168 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C98 C99 H99A 108.8 . . ?
C98 C99 H99B 108.8 . . ?
N100 C99 C98 113.7(4) . . ?
N100 C99 H99A 108.8 . . ?
N100 C99 H99B 108.8 . . ?
H99A C99 H99B 107.7 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 H17 120.8 . . ?
C27 C22 C12 124.2(4) . . ?
C23 C22 C12 116.4(4) . . ?
C23 C22 C27 119.3(5) . . ?
C96 C95 C94 119.4(5) . . ?
C96 C95 H95 120.3 . . ?
C94 C95 H95 120.3 . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C22 122.1(5) . . ?
C13 C12 C22 119.7(4) . . ?
C214 C44 H44 120.8 . . ?
C43 C44 C214 118.5(5) . . ?
C43 C44 H44 120.8 . . ?
C132 C131 H131 119.7 . . ?
C130 C131 H131 119.7 . . ?
C130 C131 C132 120.6(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C128 C133 C134 122.2(5) . . ?
C128 C133 C132 116.8(5) . . ?
C132 C133 C134 120.9(5) . . ?
C158 C159 H159 120.5 . . ?
C160 C159 C158 119.0(6) . . ?
C160 C159 H159 120.5 . . ?
C77 C78 H78 120.8 . . ?
C79 C78 C77 118.4(5) . . ?
C79 C78 H78 120.8 . . ?
N63 C62 C86 114.4(4) . . ?
N63 C62 H62A 108.7 . . ?
N63 C62 H62B 108.7 . . ?
C86 C62 H62A 108.7 . . ?
C86 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C22 C27 C28 121.5(5) . . ?
C26 C27 C22 118.2(5) . . ?
C26 C27 C28 120.3(5) . . ?
C137 N142 Ni14 115.1(4) . . ?
C137 N142 C141 118.8(6) . . ?
C141 N142 Ni14 126.1(5) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(6) . . ?
C20 C19 H19 120.4 . . ?
C169 C170 H17A 108.8 . . ?
C169 C170 H17B 108.8 . . ?
N171 C170 C169 113.7(4) 2_757 . ?
N171 C170 H17A 108.8 2_757 . ?
N171 C170 H17B 108.8 2_757 . ?
H17A C170 H17B 107.7 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.4 . . ?
N171 C172 H17C 109.8 . . ?
N171 C172 H17D 109.8 . . ?
N171 C172 C173 109.4(4) . . ?
H17C C172 H17D 108.2 . . ?
C173 C172 H17C 109.8 . . ?
C173 C172 H17D 109.8 . . ?
N29 C28 C27 112.4(4) . . ?
N29 C28 H28A 109.1 . . ?
N29 C28 H28B 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
N100 C101 H10C 109.6 . . ?
N100 C101 H10D 109.6 . . ?
N100 C101 C102 110.1(4) . . ?
H10C C101 H10D 108.2 . . ?
C102 C101 H10C 109.6 . . ?
C102 C101 H10D 109.6 . . ?
C80 C79 H79 120.1 . . ?
C78 C79 C80 119.9(5) . . ?
C78 C79 H79 120.1 . . ?
C164 C165 H165 119.5 . . ?
C166 C165 C164 121.0(5) . . ?
C166 C165 H165 119.5 . . ?
C154 C153 H153 120.1 . . ?
C152 C153 C154 119.8(5) . . ?
C152 C153 H153 120.1 . . ?
N75 C76 C77 121.8(5) . . ?
N75 C76 H76 119.1 . . ?
C77 C76 H76 119.1 . . ?
N135 C136 H13C 109.7 . . ?
N135 C136 H13D 109.7 . . ?
N135 C136 C137 109.6(4) . . ?
H13C C136 H13D 108.2 . . ?
C137 C136 H13C 109.7 . . ?
C137 C136 H13D 109.7 . . ?
N107 C102 C101 116.6(5) . . ?
N107 C102 C103 121.0(5) . . ?
C103 C102 C101 122.4(5) . . ?
N70 C65 C64 116.1(5) . . ?
N70 C65 C66 122.5(5) . . ?
C66 C65 C64 121.4(5) . . ?
N70 C69 H69 118.9 . . ?
N70 C69 C68 122.2(6) . . ?
C68 C69 H69 118.9 . . ?
C98 C97 H97 119.6 . . ?
C96 C97 C98 120.8(5) . . ?
C96 C97 H97 119.6 . . ?
C126 C125 H125 121.0 . . ?
C126 C125 C124 118.0(5) . . ?
C124 C125 H125 121.0 . . ?
C156 C155 C154 118.4(5) . . ?
C156 C155 H155 120.8 . . ?
C154 C155 H155 120.8 . . ?
N63 C64 C65 110.6(4) . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
N142 C137 C136 115.7(5) . . ?
N142 C137 C138 121.2(6) . . ?
C138 C137 C136 123.0(6) . . ?
N107 C106 H106 118.9 . . ?
N107 C106 C105 122.3(6) . . ?
C105 C106 H106 118.9 . . ?
N163 C162 H162 118.9 . . ?
N163 C162 C161 122.2(6) . . ?
C161 C162 H162 118.9 . . ?
N92 C87 C85 114.6(4) . . ?
N92 C87 C88 122.3(5) . . ?
C88 C87 C85 123.1(5) . . ?
C131 C132 C133 121.4(6) . . ?
C131 C132 H132 119.3 . . ?
C133 C132 H132 119.3 . . ?
C112 C113 H113 121.0 . . ?
C112 C113 C114 118.1(5) . . ?
C114 C113 H113 121.0 . . ?
N56 C55 H55 118.3 . . ?
C54 C55 N56 123.4(6) . . ?
C54 C55 H55 118.3 . . ?
C168 C167 H167 119.4 . . ?
C166 C167 C168 121.3(5) . . ?
C166 C167 H167 119.4 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.2 . . ?
N21 C20 C19 122.7(5) . . ?
N21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C129 C130 H130 120.3 . . ?
C131 C130 C129 119.3(5) . . ?
C131 C130 H130 120.3 . . ?
C165 C166 H166 120.5 . . ?
C167 C166 C165 119.1(5) . . ?
C167 C166 H166 120.5 . . ?
C113 C114 H114 120.1 . . ?
C115 C114 C113 119.7(5) . . ?
C115 C114 H114 120.1 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(6) . . ?
C53 C52 H52 120.2 . . ?
C116 C115 C114 119.2(5) . . ?
C116 C115 H115 120.4 . . ?
C114 C115 H115 120.4 . . ?
C88 C89 H89 120.6 . . ?
C88 C89 C90 118.8(6) . . ?
C90 C89 H89 120.6 . . ?
C60 C59 C58 119.4(5) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C162 C161 H161 119.9 . . ?
C162 C161 C160 120.2(5) . . ?
C160 C161 H161 119.9 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(6) . . ?
C67 C68 H68 120.3 . . ?
C151 C150 H150 120.2 . . ?
C149 C150 H150 120.2 . . ?
C149 C150 C151 119.6(7) . . ?
N146 C151 C152 115.4(5) . . ?
N146 C151 C150 121.3(5) . . ?
C150 C151 C152 123.2(5) . . ?
C147 C148 H148 120.8 . . ?
C147 C148 C149 118.5(6) . . ?
C149 C148 H148 120.8 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.3(6) . . ?
C7 C8 H8 120.3 . . ?
C52 C53 H53 121.3 . . ?
C52 C53 C54 117.4(6) . . ?
C54 C53 H53 121.3 . . ?
C123 C124 C125 118.9(5) . . ?
C123 C124 H124 120.5 . . ?
C125 C124 H124 120.5 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
N92 C91 H91 118.2 . . ?
N92 C91 C90 123.6(6) . . ?
C90 C91 H91 118.2 . . ?
C87 C88 H88 120.3 . . ?
C89 C88 C87 119.3(5) . . ?
C89 C88 H88 120.3 . . ?
C106 C105 H105 120.6 . . ?
C104 C105 C106 118.8(6) . . ?
C104 C105 H105 120.6 . . ?
N146 C147 C148 123.4(6) . . ?
N146 C147 H147 118.3 . . ?
C148 C147 H147 118.3 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(6) . . ?
C43 C42 H42 120.0 . . ?
N40 C41 H41 119.0 . . ?
C42 C41 N40 122.0(5) . . ?
C42 C41 H41 119.0 . . ?
N36 C31 C30 116.0(5) . . ?
N36 C31 C32 122.3(6) . . ?
C32 C31 C30 121.7(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(7) . . ?
N4 C5 H5 119.0 . . ?
N4 C5 C6 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
N29 C30 C31 109.7(4) . . ?
N29 C30 H30A 109.7 . . ?
N29 C30 H30B 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C176 C175 H175 120.5 . . ?
C176 C175 C174 119.1(6) . . ?
C174 C175 H175 120.5 . . ?
C65 C66 H66 120.4 . . ?
C65 C66 C67 119.1(6) . . ?
C67 C66 H66 120.4 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(5) . . ?
C7 C6 H6 120.3 . . ?
C159 C160 C161 118.1(6) . . ?
C159 C160 H160 120.9 . . ?
C161 C160 H160 120.9 . . ?
N178 C173 C172 116.6(5) . . ?
N178 C173 C174 121.8(6) . . ?
C174 C173 C172 121.6(6) . . ?
C44 C43 C42 119.0(6) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
N178 C177 H177 119.2 . . ?
N178 C177 C176 121.6(6) . . ?
C176 C177 H177 119.2 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.9(6) . . ?
C104 C103 H103 120.1 . . ?
N36 C35 C34 122.0(7) . . ?
N36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.6(6) . . ?
C32 C33 H33 120.2 . . ?
C89 C90 H90 121.0 . . ?
C91 C90 C89 117.9(6) . . ?
C91 C90 H90 121.0 . . ?
C150 C149 C148 118.4(7) . . ?
C150 C149 H149 120.8 . . ?
C148 C149 H149 120.8 . . ?
C31 C32 C33 117.6(7) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
C175 C176 C177 120.2(6) . . ?
C175 C176 H176 119.9 . . ?
C177 C176 H176 119.9 . . ?
C138 C139 H139 120.8 . . ?
C138 C139 C140 118.3(7) . . ?
C140 C139 H139 120.8 . . ?
C105 C104 C103 118.7(6) . . ?
C105 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
C68 C67 C66 118.4(6) . . ?
C68 C67 H67 120.8 . . ?
C66 C67 H67 120.8 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.8(6) . . ?
C6 C7 H7 120.6 . . ?
N142 C141 H141 118.8 . . ?
N142 C141 C140 122.3(8) . . ?
C140 C141 H141 118.8 . . ?
C137 C138 C139 119.9(7) . . ?
C137 C138 H138 120.1 . . ?
C139 C138 H138 120.1 . . ?
C175 C174 C173 118.5(7) . . ?
C175 C174 H174 120.7 . . ?
C173 C174 H174 120.7 . . ?
C139 C140 H140 120.3 . . ?
C141 C140 C139 119.3(8) . . ?
C141 C140 H140 120.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.455 0.000 0.500 1521.6 371.2 ?
2 0.500 0.000 0.000 630.5 177.6 ?
3 0.500 0.500 0.000 122.7 36.7 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -9 9 0.0314 1.0001 -9.0007 8.9989 0.0940 -0.9759 -0.2804
-11 -1 -3 0.1342 -11.0000 -0.9984 -2.9989 -0.0455 0.5121 -0.8765
10 6 0 0.1448 10.0000 5.9987 -0.0005 -0.0774 -0.0611 0.9576
-2 -5 -17 0.0675 -2.0002 -4.9994 -16.9995 0.7074 0.7321 0.0485
-11 -6 -1 0.1331 -11.0000 -5.9986 -0.9993 0.0927 0.1513 -1.0216
1 4 17 0.0512 1.0002 3.9995 16.9995 -0.6835 -0.7463 -0.1528
10 -2 2 0.1354 10.0000 -2.0016 1.9988 0.1817 -0.5740 0.7482
-2 -14 -14 0.0800 -2.0001 -13.9997 -14.0002 0.9751 0.1149 -0.2013
0 12 -4 0.0487 -0.0001 12.0005 -3.9990 -0.3570 0.8230 0.3331
1 15 13 0.0763 1.0001 14.9999 13.0004 -1.0002 0.0260 0.1588
0 -11 6 0.0301 0.0001 -11.0005 5.9990 0.2533 -0.8797 -0.3494
####################################################################### 
# 
# 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_gka57a
_database_code_depnum_ccdc_archive 'CCDC 1011648'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_audit_creation_date             2014-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C280 H244.8 Cl2.6 N50 Ni10 O7.4, 17.4(Cl), 44(O)'
_chemical_formula_sum            'C280 H244.80 Cl20 N50 Ni10 O51.40'
_chemical_formula_weight         6428.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C280H460N50Ni10Cl20O120
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.7862(2)
_cell_length_b                   24.9108(4)
_cell_length_c                   26.1281(5)
_cell_angle_alpha                64.9465(18)
_cell_angle_beta                 85.1949(14)
_cell_angle_gamma                81.8728(13)
_cell_volume                     9794.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    48348
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      73.8530
_cell_measurement_theta_min      3.1880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  1.264
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'metallic pale green'
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3306
_exptl_crystal_size_max          0.3677
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.1418
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            111735
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.866
_diffrn_reflns_theta_min         3.120
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0297445000
_diffrn_orient_matrix_UB_12      0.0077432000
_diffrn_orient_matrix_UB_13      0.0504028000
_diffrn_orient_matrix_UB_21      0.0253366000
_diffrn_orient_matrix_UB_22      0.0613132000
_diffrn_orient_matrix_UB_23      -0.0405215000
_diffrn_orient_matrix_UB_31      -0.0841065000
_diffrn_orient_matrix_UB_32      0.0301003000
_diffrn_orient_matrix_UB_33      0.0075314000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30559
_reflns_number_total             38593
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.485
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1800
_refine_ls_number_reflns         38593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1585P)²+8.1798P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2548
_refine_special_details          'Olex2 solvent mask'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Cl3(0.9) O11(0.7) H11A(0.7) H11B(0.7) Cl2(0.9) Cl5(0.7) Cl7(0.5)
 Cl8(0.5) Cl9(0.4) Cl10(0.4) Cl14(0.5) Cl13(0.6) Cl1C(0.3) Cl1D(0.5) Cl1E(0.5)
 Cl1G(0.3)
3.a Rotating group:
 O11(H11A,H11B), O20(H20A,H20B), O35(H35A,H35B), O56(H56A,H56B)
3.b Ternary CH refined with riding coordinates:
 N15(H15), N36(H36), N37(H37), N40(H40), N62(H62)
3.c Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C85(H85A,H85B), C93(H93A,H93B), C109(H10A,H10B), C113(H11C,
 H11D), C118(H11E,H11F), C123(H12A,H12B), C124(H12C,H12D), C150(H15A,H15B),
 C155(H15C,H15D)
3.d Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C51(H51), C57(H57), C59(H59), C70(H70), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C84(H84), C86(H86), C87(H87), C89(H89),
  C92(H92), C94(H94), C95(H95), C98(H98), C100(H100), C102(H102), C107(H107),
 C108(H108), C111(H111), C112(H112), C115(H115), C116(H116), C119(H119),
 C120(H120), C121(H121), C122(H122), C125(H125), C126(H126), C127(H127),
 C128(H128), C131(H131), C132(H132), C134(H134), C135(H135), C136(H136),
 C137(H137), C139(H139), C140(H140), C141(H141), C142(H142), C143(H143),
 C144(H144), C145(H145), C146(H146), C148(H148), C149(H149), C152(H152),
 C153(H153), C157(H157), C158(H158), C159(H159), C161(H161), C162(H162),
 C163(H163), C164(H164), C165(H165), C166(H166), C168(H168), C170(H170),
 C171(H171), C172(H172), C175(H175), C176(H176), C177(H177), C178(H178),
 C179(H179), C181(H181), C182(H182), C183(H183), C186(H186), C188(H188),
 C190(H190), C191(H191), C193(H193), C194(H194), C197(H197), C199(H199),
 C202(H202), C205(H205), C210(H210), C218(H218), C219(H219), C226(H226),
 C227(H227), C6(H6)
;
_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 0.31635(3) 0.75904(2) -0.16097(2) 0.02794(13) Uani 1 1 d . . . . .
Ni2 Ni -0.12098(3) 0.62587(2) 0.03821(2) 0.02821(13) Uani 1 1 d . . . . .
Ni3 Ni 0.24178(3) 0.61782(2) 0.27147(2) 0.02975(14) Uani 1 1 d . . . . .
Ni4 Ni 0.11206(3) 1.02210(3) 0.34962(2) 0.03173(14) Uani 1 1 d . . . . .
Ni5 Ni -0.20799(3) 0.75231(3) 0.39465(2) 0.03073(14) Uani 1 1 d . . . . .
Cl6 Cl 0.06080(6) 1.12238(4) 0.34592(4) 0.0439(2) Uani 1 1 d . . . . .
Cl1 Cl 0.68303(10) 0.38039(7) 0.98173(6) 0.0740(4) Uani 1 1 d . . . . .
Cl3 Cl 0.53736(7) 0.30763(8) 0.83656(9) 0.0746(5) Uani 0.9 1 d . . . . .
N9 N -0.04138(16) 0.66443(12) 0.05997(11) 0.0270(5) Uani 1 1 d . . . . .
O11 O -0.0921(4) 0.5455(3) 0.1075(2) 0.0310(12) Uani 0.7 1 d . . . A 1
H11A H -0.1256 0.5203 0.1113 0.047 Uiso 0.7 1 d GR . . A 1
H11B H -0.0436 0.5295 0.1037 0.047 Uiso 0.7 1 d GR . . A 1
N12 N -0.01374(17) 0.60248(12) 0.00051(11) 0.0287(5) Uani 1 1 d . . . . .
N13 N 0.02665(16) 1.03361(12) 0.29637(12) 0.0285(5) Uani 1 1 d . . . . .
N14 N 0.23539(17) 0.75517(12) -0.21686(12) 0.0305(6) Uani 1 1 d . . . . .
N15 N 0.33701(16) 0.84805(12) -0.21693(12) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.3762 0.8597 -0.1989 0.034 Uiso 1 1 calc R . . . .
N16 N -0.12541(17) 0.80374(12) 0.34734(12) 0.0294(6) Uani 1 1 d . . . . .
N17 N 0.16313(17) 0.56026(12) 0.26674(12) 0.0306(6) Uani 1 1 d . . . . .
N18 N -0.20335(18) 0.59001(14) 0.01185(13) 0.0355(6) Uani 1 1 d . . . . .
N19 N 0.13805(16) 0.67092(12) 0.25241(12) 0.0284(5) Uani 1 1 d . . . . .
O20 O 0.31511(16) 0.66367(13) -0.11007(12) 0.0409(6) Uani 1 1 d . . . . .
H20A H 0.2887 0.6570 -0.0778 0.061 Uiso 1 1 d GR . . . .
H20B H 0.2914 0.6476 -0.1279 0.061 Uiso 1 1 d GR . . . .
C21 C 0.1420(2) 0.77747(13) -0.15183(14) 0.0282(6) Uani 1 1 d . . . . .
N22 N 0.20978(16) 0.77607(12) -0.12709(11) 0.0272(5) Uani 1 1 d . . . . .
C24 C 0.2033(2) 0.72861(14) 0.12307(13) 0.0279(6) Uani 1 1 d . . . . .
N25 N 0.42267(18) 0.74353(14) -0.19958(13) 0.0341(6) Uani 1 1 d . . . . .
C26 C -0.0456(2) 1.01587(14) 0.31721(14) 0.0296(6) Uani 1 1 d . . . . .
N27 N -0.27971(17) 0.83268(13) 0.34622(13) 0.0338(6) Uani 1 1 d . . . . .
C30 C 0.03592(19) 0.65826(13) 0.04439(13) 0.0260(6) Uani 1 1 d . . . . .
N32 N 0.35074(17) 0.76681(12) -0.08907(12) 0.0299(6) Uani 1 1 d . . . . .
N33 N 0.16920(17) 1.06597(12) 0.27122(13) 0.0328(6) Uani 1 1 d . . . . .
C34 C 0.1259(2) 0.75196(14) 0.10152(13) 0.0269(6) Uani 1 1 d . . . . .
O35 O -0.20128(19) 0.78501(15) 0.45523(14) 0.0527(7) Uani 1 1 d . . . . .
H35A H -0.1529 0.7945 0.4554 0.079 Uiso 1 1 d GR . . . .
H35B H -0.2356 0.8169 0.4486 0.079 Uiso 1 1 d GR . . . .
N36 N -0.22733(16) 0.71198(12) 0.33937(12) 0.0293(6) Uani 1 1 d . . . . .
H36 H -0.2767 0.7333 0.3191 0.035 Uiso 1 1 calc R . . . .
N37 N 0.28906(16) 0.63813(12) 0.18783(12) 0.0291(5) Uani 1 1 d . . . . .
H37 H 0.3281 0.6665 0.1803 0.035 Uiso 1 1 calc R . . . .
N38 N -0.09957(17) 0.69571(12) 0.42510(12) 0.0317(6) Uani 1 1 d . . . . .
N39 N 0.27417(18) 0.69705(12) 0.27058(12) 0.0310(6) Uani 1 1 d . . . . .
N40 N -0.15290(16) 0.69837(12) -0.04080(12) 0.0299(6) Uani 1 1 d . . . . .
H40 H -0.2017 0.7214 -0.0340 0.036 Uiso 1 1 calc R . . . .
N41 N 0.19952(19) 1.00436(15) 0.40679(13) 0.0384(7) Uani 1 1 d . . . . .
C42 C 0.0626(2) 0.76415(14) 0.23654(14) 0.0299(6) Uani 1 1 d . . . . .
H42 H 0.0613 0.8037 0.2310 0.036 Uiso 1 1 calc R . . . .
C43 C -0.0187(2) 1.07357(13) 0.20255(14) 0.0281(6) Uani 1 1 d . . . . .
H43 H -0.0079 1.0924 0.1639 0.034 Uiso 1 1 calc R . . . .
C44 C -0.1579(2) 1.06425(13) 0.18206(13) 0.0277(6) Uani 1 1 d . . . . .
C45 C -0.0952(2) 1.05634(13) 0.22277(14) 0.0276(6) Uani 1 1 d . . . . .
N46 N -0.28857(19) 0.69549(15) 0.44292(14) 0.0406(7) Uani 1 1 d . . . . .
C47 C 0.1566(2) 0.76770(14) -0.20458(14) 0.0302(7) Uani 1 1 d . . . . .
C48 C 0.04093(19) 1.06229(13) 0.24093(14) 0.0281(6) Uani 1 1 d . . . . .
C49 C -0.04755(19) 0.78303(14) 0.35660(14) 0.0289(6) Uani 1 1 d . . . . .
C50 C 0.06242(19) 0.79600(13) -0.07876(13) 0.0281(6) Uani 1 1 d . . . . .
C51 C 0.09352(19) 0.68265(13) 0.06019(13) 0.0254(6) Uani 1 1 d . . . . .
H51 H 0.1476 0.6759 0.0510 0.030 Uiso 1 1 calc R . . . .
N52 N 0.34724(19) 0.56117(14) 0.28864(15) 0.0392(7) Uani 1 1 d . . . . .
C53 C -0.2400(2) 1.08325(14) 0.18858(14) 0.0303(7) Uani 1 1 d . . . . .
C54 C -0.0107(2) 0.87710(13) 0.28739(14) 0.0287(6) Uani 1 1 d . . . . .
C55 C -0.0332(2) 0.72048(14) 0.39847(15) 0.0304(7) Uani 1 1 d . . . . .
O56 O 0.2101(2) 0.59417(14) 0.35629(12) 0.0516(8) Uani 1 1 d . . . . .
H56A H 0.1942 0.5573 0.3729 0.077 Uiso 1 1 d GR . . . .
H56B H 0.2514 0.5933 0.3771 0.077 Uiso 1 1 d GR . . . .
C57 C -0.10888(19) 1.02785(14) 0.28112(14) 0.0276(6) Uani 1 1 d . . . . .
H57 H -0.1595 1.0170 0.2957 0.033 Uiso 1 1 calc R . . . .
C59 C 0.0672(2) 0.78721(13) -0.12844(14) 0.0283(6) Uani 1 1 d . . . . .
H59 H 0.0206 0.7879 -0.1456 0.034 Uiso 1 1 calc R . . . .
C60 C 0.06929(19) 0.71750(14) 0.09001(13) 0.0261(6) Uani 1 1 d . . . . .
N61 N 0.01710(18) 0.98257(13) 0.40587(13) 0.0354(6) Uani 1 1 d . . . . .
N62 N 0.17019(18) 0.93786(12) 0.35464(14) 0.0360(7) Uani 1 1 d . . . . .
H62 H 0.2194 0.9463 0.3310 0.043 Uiso 1 1 calc R . . . .
C64 C -0.0074(2) 0.74222(14) 0.23327(13) 0.0283(6) Uani 1 1 d . . . . .
C67 C 0.2135(2) 0.74159(15) 0.25826(14) 0.0308(7) Uani 1 1 d . . . . .
N68 N -0.19292(18) 0.66494(14) 0.08626(13) 0.0361(6) Uani 1 1 d . . . . .
C69 C 0.0723(2) 0.64917(14) 0.24773(14) 0.0285(6) Uani 1 1 d . . . . .
C70 C 0.13478(19) 0.79372(14) -0.05414(13) 0.0282(6) Uani 1 1 d . . . . .
H70 H 0.1337 0.7991 -0.0209 0.034 Uiso 1 1 calc R . . . .
C71 C -0.1487(2) 0.85968(14) 0.30959(15) 0.0309(7) Uani 1 1 d . . . . .
C72 C 0.20753(19) 0.78351(13) -0.07927(13) 0.0280(6) Uani 1 1 d . . . . .
C73 C -0.0839(2) 0.78276(14) 0.21799(14) 0.0300(6) Uani 1 1 d . . . . .
C74 C -0.0025(2) 0.68302(14) 0.23954(13) 0.0282(6) Uani 1 1 d . . . . .
H74 H -0.0485 0.6668 0.2382 0.034 Uiso 1 1 calc R . . . .
C75 C 0.1815(2) 0.50442(15) 0.27250(16) 0.0353(7) Uani 1 1 d . . . . .
H75 H 0.2329 0.4855 0.2839 0.042 Uiso 1 1 calc R . . . .
C76 C 0.2246(2) 0.82688(16) 0.11334(16) 0.0376(8) Uani 1 1 d . . . . .
H76 H 0.2582 0.8516 0.1171 0.045 Uiso 1 1 calc R . . . .
C77 C -0.1332(2) 1.04866(14) 0.13695(15) 0.0322(7) Uani 1 1 d . . . . .
H77 H -0.0789 1.0375 0.1320 0.039 Uiso 1 1 calc R . . . .
C78 C -0.1544(2) 0.80645(16) -0.02284(15) 0.0348(7) Uani 1 1 d . . . . .
H78 H -0.2020 0.7896 -0.0185 0.042 Uiso 1 1 calc R . . . .
C80 C 0.1352(2) 0.72659(14) 0.24823(14) 0.0289(6) Uani 1 1 d . . . . .
C81 C -0.0939(2) 0.74118(14) -0.07161(14) 0.0308(7) Uani 1 1 d . . . . .
H81A H -0.1090 0.7624 -0.1108 0.037 Uiso 1 1 calc R . . . .
H81B H -0.0413 0.7189 -0.0708 0.037 Uiso 1 1 calc R . . . .
C82 C -0.06616(19) 0.69594(15) 0.09002(13) 0.0283(6) Uani 1 1 d . . . . .
C83 C 0.05111(19) 0.62592(13) 0.00696(13) 0.0268(6) Uani 1 1 d . . . . .
C84 C 0.2239(2) 0.79762(17) 0.25477(17) 0.0382(8) Uani 1 1 d . . . . .
H84 H 0.1813 0.8280 0.2458 0.046 Uiso 1 1 calc R . . . .
C85 C -0.1652(2) 0.70898(15) 0.29613(15) 0.0316(7) Uani 1 1 d . . . . .
H85A H -0.1780 0.6805 0.2827 0.038 Uiso 1 1 calc R . . . .
H85B H -0.1134 0.6942 0.3140 0.038 Uiso 1 1 calc R . . . .
C86 C 0.0121(2) 0.81920(14) 0.32853(15) 0.0294(6) Uani 1 1 d . . . . .
H86 H 0.0660 0.8055 0.3367 0.035 Uiso 1 1 calc R . . . .
C87 C 0.0993(2) 0.81255(15) 0.08723(15) 0.0327(7) Uani 1 1 d . . . . .
H87 H 0.0477 0.8279 0.0737 0.039 Uiso 1 1 calc R . . . .
C88 C -0.0491(2) 0.98309(15) 0.37939(15) 0.0327(7) Uani 1 1 d . . . . .
C89 C 0.0431(2) 0.68866(16) 0.41011(18) 0.0388(8) Uani 1 1 d . . . . .
H89 H 0.0882 0.7060 0.3904 0.047 Uiso 1 1 calc R . . . .
C90 C 0.1236(2) 1.07993(14) 0.22590(15) 0.0307(7) Uani 1 1 d . . . . .
C91 C 0.1210(2) 0.92144(14) 0.27463(16) 0.0342(7) Uani 1 1 d . . . . .
C92 C 0.1534(2) 1.10559(15) 0.17124(16) 0.0350(7) Uani 1 1 d . . . . .
H92 H 0.1210 1.1145 0.1408 0.042 Uiso 1 1 calc R . . . .
C93 C 0.2357(2) 0.66313(14) 0.13907(14) 0.0293(6) Uani 1 1 d . . . . .
H93A H 0.1907 0.6399 0.1479 0.035 Uiso 1 1 calc R . . . .
H93B H 0.2651 0.6596 0.1068 0.035 Uiso 1 1 calc R . . . .
C94 C 0.3001(2) 0.78792(17) -0.01000(15) 0.0373(8) Uani 1 1 d . . . . .
H94 H 0.2562 0.7966 0.0105 0.045 Uiso 1 1 calc R . . . .
C95 C -0.0804(2) 0.83781(15) 0.17112(16) 0.0369(8) Uani 1 1 d . . . . .
H95 H -0.0310 0.8480 0.1531 0.044 Uiso 1 1 calc R . . . .
C96 C 0.28841(19) 0.77912(14) -0.05786(13) 0.0290(6) Uani 1 1 d . . . . .
C97 C -0.0151(2) 0.81221(14) -0.05342(14) 0.0295(6) Uani 1 1 d . . . . .
C98 C -0.0127(2) 0.72452(15) 0.10451(13) 0.0289(6) Uani 1 1 d . . . . .
H98 H -0.0311 0.7482 0.1237 0.035 Uiso 1 1 calc R . . . .
C99 C -0.1582(2) 0.76797(15) 0.24604(14) 0.0306(7) Uani 1 1 d . . . . .
C100 C 0.2453(2) 1.07862(16) 0.26179(17) 0.0382(8) Uani 1 1 d . . . . .
H100 H 0.2767 1.0699 0.2926 0.046 Uiso 1 1 calc R . . . .
C101 C 0.0880(2) 0.58758(14) 0.25157(14) 0.0295(6) Uani 1 1 d . . . . .
C102 C -0.0918(2) 0.89660(14) 0.27754(15) 0.0301(7) Uani 1 1 d . . . . .
H102 H -0.1080 0.9342 0.2496 0.036 Uiso 1 1 calc R . . . .
C103 C -0.08718(19) 0.78605(14) -0.04815(14) 0.0292(6) Uani 1 1 d . . . . .
C104 C 0.3799(2) 0.55128(18) 0.2450(2) 0.0450(9) Uani 1 1 d . . . . .
C106 C -0.2959(2) 0.65150(17) 0.42697(17) 0.0393(8) Uani 1 1 d . . . . .
C107 C -0.0150(2) 0.85689(15) -0.03459(15) 0.0337(7) Uani 1 1 d . . . . .
H107 H 0.0320 0.8742 -0.0386 0.040 Uiso 1 1 calc R . . . .
C108 C -0.2687(3) 1.06585(16) 0.10712(17) 0.0412(8) Uani 1 1 d . . . . .
H108 H -0.3060 1.0654 0.0829 0.049 Uiso 1 1 calc R . . . .
C109 C -0.2450(2) 0.65067(16) 0.37710(16) 0.0359(7) Uani 1 1 d . . . . .
H10A H -0.1950 0.6249 0.3901 0.043 Uiso 1 1 calc R . . . .
H10B H -0.2733 0.6350 0.3565 0.043 Uiso 1 1 calc R . . . .
C110 C 0.0533(2) 0.91371(13) 0.25176(16) 0.0324(7) Uani 1 1 d . . . . .
C111 C -0.0910(2) 0.64041(16) 0.46603(16) 0.0374(8) Uani 1 1 d . . . . .
H111 H -0.1366 0.6239 0.4858 0.045 Uiso 1 1 calc R . . . .
C112 C 0.2516(2) 0.76714(16) 0.12837(15) 0.0328(7) Uani 1 1 d . . . . .
H112 H 0.3031 0.7523 0.1423 0.039 Uiso 1 1 calc R . . . .
C113 C 0.1303(2) 0.89818(15) 0.33815(17) 0.0360(8) Uani 1 1 d . . . . .
H11C H 0.0774 0.8934 0.3565 0.043 Uiso 1 1 calc R . . . .
H11D H 0.1614 0.8591 0.3518 0.043 Uiso 1 1 calc R . . . .
C114 C -0.2374(2) 0.87566(15) 0.30808(16) 0.0330(7) Uani 1 1 d . . . . .
C115 C -0.1530(2) 0.85048(17) -0.00413(16) 0.0384(8) Uani 1 1 d . . . . .
H115 H -0.1989 0.8628 0.0124 0.046 Uiso 1 1 calc R . . . .
C116 C -0.2744(2) 0.92989(17) 0.27091(19) 0.0411(8) Uani 1 1 d . . . . .
H116 H -0.2442 0.9584 0.2446 0.049 Uiso 1 1 calc R . . . .
C118 C -0.2705(2) 1.10237(14) 0.23529(14) 0.0308(7) Uani 1 1 d . . . . .
H11E H -0.2892 1.0685 0.2672 0.037 Uiso 1 1 calc R . . . .
H11F H -0.2265 1.1148 0.2478 0.037 Uiso 1 1 calc R . . . .
C119 C 0.3614(2) 0.76142(19) 0.2775(2) 0.0452(9) Uani 1 1 d . . . . .
H119 H 0.4124 0.7672 0.2843 0.054 Uiso 1 1 calc R . . . .
C120 C 0.0461(2) 0.93664(15) 0.19333(16) 0.0364(7) Uani 1 1 d . . . . .
H120 H -0.0003 0.9329 0.1785 0.044 Uiso 1 1 calc R . . . .
C121 C -0.4015(2) 0.8980(2) 0.3130(2) 0.0493(10) Uani 1 1 d . . . . .
H121 H -0.4573 0.9047 0.3157 0.059 Uiso 1 1 calc R . . . .
C122 C 0.4256(2) 0.76275(17) -0.07246(16) 0.0371(8) Uani 1 1 d . . . . .
H122 H 0.4687 0.7541 -0.0936 0.045 Uiso 1 1 calc R . . . .
C123 C 0.3782(2) 0.84325(17) -0.26753(15) 0.0361(7) Uani 1 1 d . . . . .
H12A H 0.4051 0.8784 -0.2891 0.043 Uiso 1 1 calc R . . . .
H12B H 0.3389 0.8409 -0.2915 0.043 Uiso 1 1 calc R . . . .
C124 C 0.3355(2) 0.58177(17) 0.19050(18) 0.0390(8) Uani 1 1 d . . . . .
H12C H 0.3735 0.5903 0.1588 0.047 Uiso 1 1 calc R . . . .
H12D H 0.2992 0.5558 0.1883 0.047 Uiso 1 1 calc R . . . .
C125 C 0.2533(2) 0.74460(17) -0.26284(16) 0.0399(8) Uani 1 1 d . . . . .
H125 H 0.3069 0.7349 -0.2711 0.048 Uiso 1 1 calc R . . . .
C126 C -0.2944(2) 1.08288(15) 0.15070(16) 0.0351(7) Uani 1 1 d . . . . .
H126 H -0.3489 1.0943 0.1549 0.042 Uiso 1 1 calc R . . . .
C127 C 0.3467(2) 0.70663(17) 0.28003(16) 0.0384(8) Uani 1 1 d . . . . .
H127 H 0.3888 0.6758 0.2885 0.046 Uiso 1 1 calc R . . . .
C128 C -0.3597(2) 0.84432(18) 0.34851(18) 0.0392(8) Uani 1 1 d . . . . .
H128 H -0.3888 0.8152 0.3751 0.047 Uiso 1 1 calc R . . . .
C129 C 0.4388(2) 0.78838(18) -0.24970(16) 0.0365(7) Uani 1 1 d . . . . .
C131 C -0.2407(2) 0.54172(18) 0.04415(18) 0.0434(9) Uani 1 1 d . . . . .
H131 H -0.2305 0.5226 0.0826 0.052 Uiso 1 1 calc R . . . .
C132 C 0.1828(2) 0.94955(15) 0.23728(19) 0.0411(9) Uani 1 1 d . . . . .
H132 H 0.2289 0.9542 0.2517 0.049 Uiso 1 1 calc R . . . .
C133 C -0.1536(2) 0.69677(17) 0.10457(15) 0.0357(7) Uani 1 1 d . . . . .
C134 C -0.0826(2) 0.87637(16) -0.01016(16) 0.0371(7) Uani 1 1 d . . . . .
H134 H -0.0810 0.9063 0.0020 0.045 Uiso 1 1 calc R . . . .
C135 C 0.0658(3) 0.56809(18) -0.06226(18) 0.0431(9) Uani 1 1 d . . . . .
H135 H 0.0698 0.5476 -0.0852 0.052 Uiso 1 1 calc R . . . .
C136 C -0.0054(2) 0.57421(15) -0.03350(14) 0.0323(7) Uani 1 1 d . . . . .
H136 H -0.0495 0.5579 -0.0380 0.039 Uiso 1 1 calc R . . . .
C137 C -0.2226(3) 0.86262(18) 0.17778(18) 0.0445(9) Uani 1 1 d . . . . .
H137 H -0.2691 0.8886 0.1642 0.053 Uiso 1 1 calc R . . . .
C138 C -0.2193(2) 0.61794(17) -0.04381(17) 0.0398(8) Uani 1 1 d . . . . .
C139 C -0.0160(2) 0.60659(16) 0.48012(17) 0.0432(9) Uani 1 1 d . . . . .
H139 H -0.0116 0.5681 0.5086 0.052 Uiso 1 1 calc R . . . .
C140 C 0.1485(2) 0.84986(16) 0.09291(16) 0.0371(8) Uani 1 1 d . . . . .
H140 H 0.1303 0.8899 0.0830 0.045 Uiso 1 1 calc R . . . .
C141 C 0.2793(2) 1.10419(17) 0.20781(18) 0.0432(9) Uani 1 1 d . . . . .
H141 H 0.3327 1.1119 0.2025 0.052 Uiso 1 1 calc R . . . .
C142 C 0.0957(2) 0.77156(19) -0.23862(17) 0.0417(8) Uani 1 1 d . . . . .
H142 H 0.0423 0.7807 -0.2295 0.050 Uiso 1 1 calc R . . . .
C143 C 0.1274(2) 0.47294(16) 0.26231(17) 0.0396(8) Uani 1 1 d . . . . .
H143 H 0.1422 0.4338 0.2669 0.048 Uiso 1 1 calc R . . . .
C144 C 0.1233(2) 0.62202(16) -0.02043(17) 0.0372(8) Uani 1 1 d . . . . .
H144 H 0.1666 0.6385 -0.0152 0.045 Uiso 1 1 calc R . . . .
C145 C 0.0309(2) 0.55921(16) 0.23938(17) 0.0361(7) Uani 1 1 d . . . . .
H145 H -0.0199 0.5791 0.2275 0.043 Uiso 1 1 calc R . . . .
C146 C 0.5054(2) 0.7836(2) -0.28294(19) 0.0475(9) Uani 1 1 d . . . . .
H146 H 0.5152 0.8150 -0.3174 0.057 Uiso 1 1 calc R . . . .
C148 C -0.1145(2) 0.95394(18) 0.40876(16) 0.0404(8) Uani 1 1 d . . . . .
H148 H -0.1588 0.9540 0.3896 0.048 Uiso 1 1 calc R . . . .
C149 C 0.1761(3) 0.97050(16) 0.17919(19) 0.0463(9) Uani 1 1 d . . . . .
H149 H 0.2180 0.9883 0.1552 0.056 Uiso 1 1 calc R . . . .
C150 C -0.1749(2) 0.67139(16) -0.07778(15) 0.0362(7) Uani 1 1 d . . . . .
H15A H -0.1266 0.6591 -0.0951 0.043 Uiso 1 1 calc R . . . .
H15B H -0.2088 0.7007 -0.1077 0.043 Uiso 1 1 calc R . . . .
C152 C 0.2991(3) 0.80668(19) 0.2650(2) 0.0476(10) Uani 1 1 d . . . . .
H152 H 0.3076 0.8435 0.2633 0.057 Uiso 1 1 calc R . . . .
C153 C -0.3580(2) 0.94104(18) 0.2737(2) 0.0494(10) Uani 1 1 d . . . . .
H153 H -0.3843 0.9773 0.2492 0.059 Uiso 1 1 calc R . . . .
C155 C 0.1965(3) 0.90472(17) 0.41337(19) 0.0472(10) Uani 1 1 d . . . . .
H15C H 0.2374 0.8720 0.4160 0.057 Uiso 1 1 calc R . . . .
H15D H 0.1513 0.8882 0.4380 0.057 Uiso 1 1 calc R . . . .
C157 C 0.4415(2) 0.7708(2) -0.02551(18) 0.0485(10) Uani 1 1 d . . . . .
H157 H 0.4942 0.7678 -0.0152 0.058 Uiso 1 1 calc R . . . .
C158 C 0.2884(3) 1.0269(2) 0.45982(19) 0.0514(10) Uani 1 1 d . . . . .
H158 H 0.3083 1.0552 0.4681 0.062 Uiso 1 1 calc R . . . .
C159 C 0.1075(3) 0.96505(16) 0.15680(18) 0.0457(9) Uani 1 1 d . . . . .
H159 H 0.1024 0.9801 0.1179 0.055 Uiso 1 1 calc R . . . .
C161 C 0.0507(2) 0.63111(17) 0.45126(18) 0.0437(9) Uani 1 1 d . . . . .
H161 H 0.1011 0.6090 0.4594 0.052 Uiso 1 1 calc R . . . .
C162 C 0.3178(3) 0.9676(2) 0.4864(2) 0.0577(12) Uani 1 1 d . . . . .
H162 H 0.3569 0.9553 0.5135 0.069 Uiso 1 1 calc R . . . .
C163 C 0.3764(3) 0.7837(2) 0.00654(17) 0.0489(10) Uani 1 1 d . . . . .
H163 H 0.3853 0.7892 0.0385 0.059 Uiso 1 1 calc R . . . .
C164 C -0.1878(2) 1.04953(15) 0.09965(16) 0.0369(7) Uani 1 1 d . . . . .
H164 H -0.1703 1.0393 0.0699 0.044 Uiso 1 1 calc R . . . .
C165 C 0.2324(2) 1.11777(17) 0.16248(18) 0.0428(9) Uani 1 1 d . . . . .
H165 H 0.2538 1.1351 0.1259 0.051 Uiso 1 1 calc R . . . .
C166 C 0.1948(3) 0.74760(19) -0.29847(18) 0.0463(9) Uani 1 1 d . . . . .
H166 H 0.2091 0.7402 -0.3303 0.056 Uiso 1 1 calc R . . . .
C168 C -0.2266(2) 0.80862(17) 0.22518(16) 0.0365(7) Uani 1 1 d . . . . .
H168 H -0.2762 0.7995 0.2433 0.044 Uiso 1 1 calc R . . . .
C169 C 0.2303(2) 0.94682(18) 0.43148(18) 0.0448(9) Uani 1 1 d . . . . .
C170 C 0.0513(2) 0.50104(17) 0.24528(18) 0.0413(8) Uani 1 1 d . . . . .
H170 H 0.0140 0.4812 0.2378 0.050 Uiso 1 1 calc R . . . .
C171 C 0.2287(2) 1.04374(19) 0.42067(17) 0.0428(8) Uani 1 1 d . . . . .
H171 H 0.2082 1.0838 0.4034 0.051 Uiso 1 1 calc R . . . .
C172 C -0.1495(3) 0.87715(16) 0.15128(17) 0.0439(9) Uani 1 1 d . . . . .
H172 H -0.1463 0.9134 0.1201 0.053 Uiso 1 1 calc R . . . .
C175 C 0.4740(2) 0.69361(18) -0.1820(2) 0.0445(9) Uani 1 1 d . . . . .
H175 H 0.4637 0.6627 -0.1473 0.053 Uiso 1 1 calc R . . . .
C176 C 0.3828(3) 0.53437(19) 0.3392(2) 0.0533(11) Uani 1 1 d . . . . .
H176 H 0.3595 0.5415 0.3696 0.064 Uiso 1 1 calc R . . . .
C177 C 0.1309(3) 0.5932(2) -0.0562(2) 0.0482(10) Uani 1 1 d . . . . .
H177 H 0.1791 0.5907 -0.0758 0.058 Uiso 1 1 calc R . . . .
C178 C -0.0463(3) 0.9264(2) 0.49421(16) 0.0479(10) Uani 1 1 d . . . . .
H178 H -0.0448 0.9087 0.5335 0.057 Uiso 1 1 calc R . . . .
C179 C 0.1155(3) 0.7615(2) -0.28658(18) 0.0484(9) Uani 1 1 d . . . . .
H179 H 0.0756 0.7642 -0.3104 0.058 Uiso 1 1 calc R . . . .
C181 C -0.2723(2) 0.6633(2) 0.09771(19) 0.0478(10) Uani 1 1 d . . . . .
H181 H -0.2997 0.6417 0.0848 0.057 Uiso 1 1 calc R . . . .
C182 C 0.5416(3) 0.6860(2) -0.2131(2) 0.0557(11) Uani 1 1 d . . . . .
H182 H 0.5761 0.6506 -0.1996 0.067 Uiso 1 1 calc R . . . .
C183 C -0.1930(2) 0.7279(2) 0.1345(2) 0.0508(11) Uani 1 1 d . . . . .
H183 H -0.1650 0.7500 0.1464 0.061 Uiso 1 1 calc R . . . .
C186 C 0.4537(3) 0.4964(2) 0.3461(3) 0.0683(15) Uani 1 1 d . . . . .
H186 H 0.4775 0.4775 0.3812 0.082 Uiso 1 1 calc R . . . .
C188 C 0.5571(3) 0.7314(2) -0.2642(2) 0.0568(11) Uani 1 1 d . . . . .
H188 H 0.6021 0.7270 -0.2861 0.068 Uiso 1 1 calc R . . . .
C190 C 0.2889(3) 0.9265(2) 0.4725(2) 0.0553(12) Uani 1 1 d . . . . .
H190 H 0.3080 0.8862 0.4900 0.066 Uiso 1 1 calc R . . . .
C191 C -0.3146(3) 0.6925(3) 0.1279(3) 0.0688(16) Uani 1 1 d . . . . .
H191 H -0.3693 0.6899 0.1358 0.083 Uiso 1 1 calc R . . . .
C193 C -0.2747(3) 0.7255(3) 0.1461(3) 0.0677(15) Uani 1 1 d . . . . .
H193 H -0.3024 0.7460 0.1661 0.081 Uiso 1 1 calc R . . . .
C194 C -0.2931(3) 0.5199(2) 0.0222(2) 0.0637(14) Uani 1 1 d . . . . .
H194 H -0.3198 0.4875 0.0458 0.076 Uiso 1 1 calc R . . . .
C197 C -0.1122(2) 0.9248(2) 0.46719(17) 0.0465(9) Uani 1 1 d . . . . .
H197 H -0.1548 0.9045 0.4879 0.056 Uiso 1 1 calc R . . . .
C199 C -0.2691(3) 0.5968(2) -0.0687(2) 0.0574(12) Uani 1 1 d . . . . .
H199 H -0.2778 0.6162 -0.1073 0.069 Uiso 1 1 calc R . . . .
C202 C -0.3463(3) 0.6080(2) 0.4571(2) 0.0590(12) Uani 1 1 d . . . . .
H202 H -0.3502 0.5773 0.4463 0.071 Uiso 1 1 calc R . . . .
C205 C -0.3307(3) 0.6972(3) 0.4878(2) 0.0615(13) Uani 1 1 d . . . . .
H205 H -0.3265 0.7281 0.4982 0.074 Uiso 1 1 calc R . . . .
C210 C -0.3060(4) 0.5465(3) -0.0354(3) 0.0750(17) Uani 1 1 d . . . . .
H210 H -0.3387 0.5308 -0.0514 0.090 Uiso 1 1 calc R . . . .
C218 C 0.4509(3) 0.5139(3) 0.2492(3) 0.0683(14) Uani 1 1 d . . . . .
H218 H 0.4732 0.5070 0.2184 0.082 Uiso 1 1 calc R . . . .
C219 C -0.3897(4) 0.6106(3) 0.5021(3) 0.083(2) Uani 1 1 d . . . . .
H219 H -0.4255 0.5828 0.5212 0.099 Uiso 1 1 calc R . . . .
C226 C 0.4877(3) 0.4869(3) 0.3023(3) 0.086(2) Uani 1 1 d . . . . .
H226 H 0.5361 0.4623 0.3066 0.103 Uiso 1 1 calc R . . . .
C227 C -0.3808(4) 0.6541(4) 0.5195(3) 0.088(2) Uani 1 1 d . . . . .
H227 H -0.4078 0.6548 0.5518 0.106 Uiso 1 1 calc R . . . .
Cl2 Cl 0.33846(8) 0.24381(8) 0.03857(8) 0.0731(4) Uani 0.9 1 d . . . . .
Cl4 Cl 0.94617(9) 0.64486(6) 0.80305(6) 0.0720(4) Uani 1 1 d . . . . .
Cl5 Cl 0.63507(8) 0.06228(7) 0.68146(11) 0.0783(7) Uani 0.7 1 d . . . . .
Cl7 Cl 0.67713(12) 0.55597(9) 0.80841(11) 0.0536(5) Uani 0.5 1 d . . . . .
C6 C 0.0182(3) 0.95483(19) 0.46228(16) 0.0435(9) Uani 1 1 d . . . . .
H6 H 0.0634 0.9545 0.4807 0.052 Uiso 1 1 calc R . . . .
Cl8 Cl 0.16173(13) 0.43913(12) 0.70484(12) 0.0596(6) Uani 0.5 1 d . . . . .
Cl9 Cl 0.31329(18) 0.01019(12) 0.61659(11) 0.0525(6) Uani 0.4 1 d . . . . .
Cl10 Cl 0.04553(18) 0.45171(15) 0.62522(12) 0.0641(8) Uani 0.4 1 d . . . . .
O1 O 0.11270(18) 0.22085(13) 0.22168(12) 0.0449(6) Uiso 1 1 d . . . . .
Cl14 Cl 0.78585(17) 0.25245(11) 0.58707(14) 0.0713(7) Uani 0.5 1 d . . . . .
O12 O 0.8747(2) 0.49773(15) 0.58565(14) 0.0535(7) Uiso 1 1 d . . . . .
Cl13 Cl 0.40107(17) 0.25320(14) 0.70684(18) 0.1003(10) Uani 0.6 1 d . . . . .
O15 O 0.9366(2) 0.50902(15) 0.88765(14) 0.0553(7) Uiso 1 1 d . . . . .
O16 O 0.7977(2) 0.46106(15) 0.88466(14) 0.0554(7) Uiso 1 1 d . . . . .
O17 O 0.2769(2) 0.23479(15) 0.22444(14) 0.0544(7) Uiso 1 1 d . . . . .
O18 O 0.2397(2) 0.90352(17) 0.62892(16) 0.0651(9) Uiso 1 1 d . . . . .
O19 O 0.1485(2) 0.48337(17) 0.52390(16) 0.0625(8) Uiso 1 1 d . . . . .
O1A O 0.4027(2) 0.21966(17) 0.15261(16) 0.0643(9) Uiso 1 1 d . . . . .
O1B O 0.3088(2) 0.13152(18) 0.52679(17) 0.0695(9) Uiso 1 1 d . . . . .
O2 O 0.7187(3) 0.36357(18) 0.58132(18) 0.0706(10) Uiso 1 1 d . . . . .
O3 O 0.7402(2) 0.40018(18) 0.15846(17) 0.0687(9) Uiso 1 1 d . . . . .
O4 O 0.6695(2) 0.85205(18) 0.67080(17) 0.0676(9) Uiso 1 1 d . . . . .
Cl1C Cl 0.5000 0.5000 0.5000 0.0843(12) Uani 0.6 2 d S T P . .
Cl1D Cl 0.50458(13) 0.10976(12) 0.20014(13) 0.0687(7) Uani 0.5 1 d . . . . .
Cl1E Cl 0.0190(2) 0.02418(19) 0.9469(2) 0.1049(14) Uani 0.5 1 d . . . . .
O5 O 0.4344(3) 0.0524(2) 0.3135(2) 0.0801(11) Uiso 1 1 d . . . . .
O1F O 0.1053(3) 0.89535(19) 0.58238(18) 0.0723(10) Uiso 1 1 d . . . . .
O1D O 0.0771(3) 0.7856(2) 0.4667(2) 0.0828(12) Uiso 1 1 d . . . . .
O1E O 0.3558(3) 0.8186(2) 0.6107(2) 0.0860(12) Uiso 1 1 d . . . . .
O6 O 0.0700(3) 0.2477(2) 0.4807(2) 0.0807(11) Uiso 1 1 d . . . . .
O1G O 0.7653(3) 0.4337(2) 0.47220(19) 0.0767(11) Uiso 1 1 d . . . . .
O1H O 0.1741(3) 0.4862(2) 0.7910(2) 0.0811(11) Uiso 1 1 d . . . . .
O1I O 0.4552(3) 0.3510(2) 0.7150(2) 0.0899(13) Uiso 1 1 d . . . . .
O1J O 0.2374(3) 0.3428(2) 0.2330(2) 0.0944(14) Uiso 1 1 d . . . . .
O1K O 0.4938(3) 0.2632(2) 0.6133(2) 0.0902(13) Uiso 1 1 d . . . . .
Cl1G Cl -0.0987(3) 0.5420(2) 0.1297(2) 0.0402(10) Uani 0.3 1 d . . . A 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 N14 2.116(3) . ?
Ni1 N15 2.136(3) . ?
Ni1 O20 2.179(3) . ?
Ni1 N22 2.000(3) . ?
Ni1 N25 2.046(3) . ?
Ni1 N32 2.102(3) . ?
Ni2 N9 1.996(3) . ?
Ni2 O11 2.080(5) . ?
Ni2 N12 2.108(3) . ?
Ni2 N18 2.053(3) . ?
Ni2 N40 2.136(3) . ?
Ni2 N68 2.105(3) . ?
Ni2 Cl1G 2.433(5) . ?
Ni3 N17 2.128(3) . ?
Ni3 N19 1.991(3) . ?
Ni3 N37 2.133(3) . ?
Ni3 N39 2.111(3) . ?
Ni3 N52 2.054(3) . ?
Ni3 O56 2.080(3) . ?
Ni4 Cl6 2.4884(12) . ?
Ni4 N13 1.988(3) . ?
Ni4 N33 2.093(3) . ?
Ni4 N41 2.051(3) . ?
Ni4 N61 2.121(3) . ?
Ni4 N62 2.141(3) . ?
Ni5 N16 1.991(3) . ?
Ni5 N27 2.118(3) . ?
Ni5 O35 2.081(3) . ?
Ni5 N36 2.145(3) . ?
Ni5 N38 2.121(3) . ?
Ni5 N46 2.041(3) . ?
N9 C30 1.335(4) . ?
N9 C82 1.334(4) . ?
N12 C83 1.360(4) . ?
N12 C136 1.337(5) . ?
N13 C26 1.342(4) . ?
N13 C48 1.334(4) . ?
N14 C47 1.358(5) . ?
N14 C125 1.337(5) . ?
N15 C118 1.483(4) 2_575 ?
N15 C123 1.482(5) . ?
N16 C49 1.338(4) . ?
N16 C71 1.347(4) . ?
N17 C75 1.327(4) . ?
N17 C101 1.350(5) . ?
N18 C131 1.348(5) . ?
N18 C138 1.352(5) . ?
N19 C69 1.331(4) . ?
N19 C80 1.338(4) . ?
C21 N22 1.344(4) . ?
C21 C47 1.493(5) . ?
C21 C59 1.385(5) . ?
N22 C72 1.335(4) . ?
C24 C34 1.406(5) . ?
C24 C93 1.530(5) . ?
C24 C112 1.396(4) . ?
N25 C129 1.350(5) . ?
N25 C175 1.334(5) . ?
C26 C57 1.395(5) . ?
C26 C88 1.478(5) . ?
N27 C114 1.356(5) . ?
N27 C128 1.335(5) . ?
C30 C51 1.386(4) . ?
C30 C83 1.496(4) . ?
N32 C96 1.354(5) . ?
N32 C122 1.340(4) . ?
N33 C90 1.356(4) . ?
N33 C100 1.337(5) . ?
C34 C60 1.492(4) . ?
C34 C87 1.406(5) . ?
N36 C85 1.490(4) . ?
N36 C109 1.482(4) . ?
N37 C93 1.474(4) . ?
N37 C124 1.483(5) . ?
N38 C55 1.345(4) . ?
N38 C111 1.336(4) . ?
N39 C67 1.343(5) . ?
N39 C127 1.335(5) . ?
N40 C81 1.485(4) . ?
N40 C150 1.484(5) . ?
N41 C169 1.342(5) . ?
N41 C171 1.342(5) . ?
C42 C64 1.387(5) . ?
C42 C80 1.396(5) . ?
C43 C45 1.400(5) . ?
C43 C48 1.392(5) . ?
C44 C45 1.494(4) . ?
C44 C53 1.412(5) . ?
C44 C77 1.405(5) . ?
C45 C57 1.397(5) . ?
N46 C106 1.350(5) . ?
N46 C205 1.331(6) . ?
C47 C142 1.378(5) . ?
C48 C90 1.486(4) . ?
C49 C55 1.476(4) . ?
C49 C86 1.387(5) . ?
C50 C59 1.399(5) . ?
C50 C70 1.404(5) . ?
C50 C97 1.492(5) . ?
C51 C60 1.395(5) . ?
N52 C104 1.326(6) . ?
N52 C176 1.348(6) . ?
C53 C118 1.516(5) . ?
C53 C126 1.406(5) . ?
C54 C86 1.408(4) . ?
C54 C102 1.387(5) . ?
C54 C110 1.498(4) . ?
C55 C89 1.390(5) . ?
C60 C98 1.404(5) . ?
N61 C88 1.353(4) . ?
N61 C6 1.337(5) . ?
N62 C113 1.486(4) . ?
N62 C155 1.473(5) . ?
C64 C73 1.486(5) . ?
C64 C74 1.404(4) . ?
C67 C80 1.489(5) . ?
C67 C84 1.395(5) . ?
N68 C133 1.348(5) . ?
N68 C181 1.343(5) . ?
C69 C74 1.389(5) . ?
C69 C101 1.481(4) . ?
C70 C72 1.381(5) . ?
C71 C102 1.385(5) . ?
C71 C114 1.485(5) . ?
C72 C96 1.484(4) . ?
C73 C95 1.404(5) . ?
C73 C99 1.405(5) . ?
C75 C143 1.389(5) . ?
C76 C112 1.385(5) . ?
C76 C140 1.376(6) . ?
C77 C164 1.384(5) . ?
C78 C103 1.403(5) . ?
C78 C115 1.380(6) . ?
C81 C103 1.505(5) . ?
C82 C98 1.386(5) . ?
C82 C133 1.484(5) . ?
C83 C144 1.367(5) . ?
C84 C152 1.380(6) . ?
C85 C99 1.510(5) . ?
C87 C140 1.387(5) . ?
C88 C148 1.392(5) . ?
C89 C161 1.376(5) . ?
C90 C92 1.377(5) . ?
C91 C110 1.399(5) . ?
C91 C113 1.522(5) . ?
C91 C132 1.405(5) . ?
C92 C165 1.381(5) . ?
C94 C96 1.392(5) . ?
C94 C163 1.361(6) . ?
C95 C172 1.387(6) . ?
C97 C103 1.424(4) . ?
C97 C107 1.395(5) . ?
C99 C168 1.397(5) . ?
C100 C141 1.389(6) . ?
C101 C145 1.397(5) . ?
C104 C124 1.503(6) . ?
C104 C218 1.385(6) . ?
C106 C109 1.503(5) . ?
C106 C202 1.392(5) . ?
C107 C134 1.384(5) . ?
C108 C126 1.392(6) . ?
C108 C164 1.383(6) . ?
C110 C120 1.394(5) . ?
C111 C139 1.394(6) . ?
C114 C116 1.381(5) . ?
C115 C134 1.391(5) . ?
C116 C153 1.394(6) . ?
C118 N15 1.483(4) 2_575 ?
C119 C127 1.395(5) . ?
C119 C152 1.372(6) . ?
C120 C159 1.394(5) . ?
C121 C128 1.391(6) . ?
C121 C153 1.378(7) . ?
C122 C157 1.376(6) . ?
C123 C129 1.506(5) . ?
C125 C166 1.381(6) . ?
C129 C146 1.381(5) . ?
C131 C194 1.372(6) . ?
C132 C149 1.389(7) . ?
C133 C183 1.390(6) . ?
C135 C136 1.383(6) . ?
C135 C177 1.385(6) . ?
C137 C168 1.396(6) . ?
C137 C172 1.373(6) . ?
C138 C150 1.512(5) . ?
C138 C199 1.378(6) . ?
C139 C161 1.363(6) . ?
C141 C165 1.371(6) . ?
C142 C179 1.384(6) . ?
C143 C170 1.378(6) . ?
C144 C177 1.389(5) . ?
C145 C170 1.386(5) . ?
C146 C188 1.377(7) . ?
C148 C197 1.386(5) . ?
C149 C159 1.382(7) . ?
C155 C169 1.509(6) . ?
C157 C163 1.404(6) . ?
C158 C162 1.375(7) . ?
C158 C171 1.383(6) . ?
C162 C190 1.378(7) . ?
C166 C179 1.371(7) . ?
C169 C190 1.396(5) . ?
C175 C182 1.378(6) . ?
C176 C186 1.385(7) . ?
C178 C197 1.376(6) . ?
C178 C6 1.390(6) . ?
C181 C191 1.379(7) . ?
C182 C188 1.371(8) . ?
C183 C193 1.384(6) . ?
C186 C226 1.332(10) . ?
C191 C193 1.375(7) . ?
C194 C210 1.387(8) . ?
C199 C210 1.385(7) . ?
C202 C219 1.350(8) . ?
C205 C227 1.391(7) . ?
C218 C226 1.412(9) . ?
C219 C227 1.371(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
N14 Ni1 N15 92.13(11) . . ?
N14 Ni1 O20 89.53(10) . . ?
N15 Ni1 O20 169.94(11) . . ?
N22 Ni1 N14 78.28(11) . . ?
N22 Ni1 N15 99.44(11) . . ?
N22 Ni1 O20 90.61(10) . . ?
N22 Ni1 N25 177.06(12) . . ?
N22 Ni1 N32 78.07(11) . . ?
N25 Ni1 N14 99.15(12) . . ?
N25 Ni1 N15 79.16(11) . . ?
N25 Ni1 O20 90.79(11) . . ?
N25 Ni1 N32 104.55(12) . . ?
N32 Ni1 N14 156.25(11) . . ?
N32 Ni1 N15 93.82(11) . . ?
N32 Ni1 O20 88.60(11) . . ?
N9 Ni2 O11 91.09(19) . . ?
N9 Ni2 N12 78.28(11) . . ?
N9 Ni2 N18 177.02(12) . . ?
N9 Ni2 N40 97.39(11) . . ?
N9 Ni2 N68 77.87(11) . . ?
N9 Ni2 Cl1G 86.93(15) . . ?
O11 Ni2 N12 85.71(18) . . ?
O11 Ni2 N40 169.46(18) . . ?
O11 Ni2 N68 93.97(18) . . ?
N12 Ni2 N40 89.87(11) . . ?
N12 Ni2 Cl1G 94.63(15) . . ?
N18 Ni2 O11 91.83(19) . . ?
N18 Ni2 N12 101.34(12) . . ?
N18 Ni2 N40 79.65(11) . . ?
N18 Ni2 N68 102.52(12) . . ?
N18 Ni2 Cl1G 96.05(15) . . ?
N40 Ni2 Cl1G 174.32(14) . . ?
N68 Ni2 N12 156.14(11) . . ?
N68 Ni2 N40 93.92(12) . . ?
N68 Ni2 Cl1G 83.34(15) . . ?
N17 Ni3 N37 92.84(11) . . ?
N19 Ni3 N17 78.06(11) . . ?
N19 Ni3 N37 98.75(11) . . ?
N19 Ni3 N39 78.43(11) . . ?
N19 Ni3 N52 177.17(13) . . ?
N19 Ni3 O56 87.88(13) . . ?
N39 Ni3 N17 156.43(12) . . ?
N39 Ni3 N37 92.45(11) . . ?
N52 Ni3 N17 99.64(12) . . ?
N52 Ni3 N37 79.65(13) . . ?
N52 Ni3 N39 103.91(12) . . ?
N52 Ni3 O56 93.82(14) . . ?
O56 Ni3 N17 90.83(11) . . ?
O56 Ni3 N37 172.97(13) . . ?
O56 Ni3 N39 86.56(11) . . ?
N13 Ni4 Cl6 88.01(8) . . ?
N13 Ni4 N33 78.26(11) . . ?
N13 Ni4 N41 176.26(12) . . ?
N13 Ni4 N61 78.22(12) . . ?
N13 Ni4 N62 98.05(11) . . ?
N33 Ni4 Cl6 87.40(9) . . ?
N33 Ni4 N61 156.48(11) . . ?
N33 Ni4 N62 90.46(12) . . ?
N41 Ni4 Cl6 95.17(10) . . ?
N41 Ni4 N33 103.81(12) . . ?
N41 Ni4 N61 99.68(12) . . ?
N41 Ni4 N62 78.90(13) . . ?
N61 Ni4 Cl6 91.86(9) . . ?
N61 Ni4 N62 92.75(12) . . ?
N62 Ni4 Cl6 173.03(8) . . ?
N16 Ni5 N27 77.99(11) . . ?
N16 Ni5 O35 89.61(13) . . ?
N16 Ni5 N36 98.07(11) . . ?
N16 Ni5 N38 78.25(11) . . ?
N16 Ni5 N46 176.73(13) . . ?
N27 Ni5 N36 92.78(11) . . ?
N27 Ni5 N38 156.11(11) . . ?
O35 Ni5 N27 88.45(12) . . ?
O35 Ni5 N36 172.31(12) . . ?
O35 Ni5 N38 88.94(12) . . ?
N38 Ni5 N36 92.96(11) . . ?
N46 Ni5 N27 104.73(13) . . ?
N46 Ni5 O35 92.27(14) . . ?
N46 Ni5 N36 80.07(12) . . ?
N46 Ni5 N38 99.10(13) . . ?
C30 N9 Ni2 119.6(2) . . ?
C82 N9 Ni2 119.5(2) . . ?
C82 N9 C30 120.9(3) . . ?
C83 N12 Ni2 113.9(2) . . ?
C136 N12 Ni2 127.5(2) . . ?
C136 N12 C83 118.1(3) . . ?
C26 N13 Ni4 119.1(2) . . ?
C48 N13 Ni4 119.1(2) . . ?
C48 N13 C26 121.6(3) . . ?
C47 N14 Ni1 114.1(2) . . ?
C125 N14 Ni1 127.7(3) . . ?
C125 N14 C47 118.1(3) . . ?
C118 N15 Ni1 121.9(2) 2_575 . ?
C123 N15 Ni1 105.2(2) . . ?
C123 N15 C118 109.0(3) . 2_575 ?
C49 N16 Ni5 118.8(2) . . ?
C49 N16 C71 121.4(3) . . ?
C71 N16 Ni5 119.7(2) . . ?
C75 N17 Ni3 127.7(2) . . ?
C75 N17 C101 118.9(3) . . ?
C101 N17 Ni3 113.1(2) . . ?
C131 N18 Ni2 126.5(3) . . ?
C131 N18 C138 118.4(3) . . ?
C138 N18 Ni2 115.2(2) . . ?
C69 N19 Ni3 119.4(2) . . ?
C69 N19 C80 121.6(3) . . ?
C80 N19 Ni3 118.9(2) . . ?
N22 C21 C47 113.7(3) . . ?
N22 C21 C59 120.6(3) . . ?
C59 C21 C47 125.6(3) . . ?
C21 N22 Ni1 119.2(2) . . ?
C72 N22 Ni1 119.3(2) . . ?
C72 N22 C21 121.5(3) . . ?
C34 C24 C93 121.5(3) . . ?
C112 C24 C34 118.3(3) . . ?
C112 C24 C93 120.1(3) . . ?
C129 N25 Ni1 114.8(2) . . ?
C175 N25 Ni1 127.1(3) . . ?
C175 N25 C129 118.0(3) . . ?
N13 C26 C57 120.5(3) . . ?
N13 C26 C88 113.8(3) . . ?
C57 C26 C88 125.7(3) . . ?
C114 N27 Ni5 114.1(2) . . ?
C128 N27 Ni5 127.6(3) . . ?
C128 N27 C114 118.3(3) . . ?
N9 C30 C51 121.4(3) . . ?
N9 C30 C83 113.2(3) . . ?
C51 C30 C83 125.3(3) . . ?
C96 N32 Ni1 114.3(2) . . ?
C122 N32 Ni1 127.7(2) . . ?
C122 N32 C96 118.1(3) . . ?
C90 N33 Ni4 114.7(2) . . ?
C100 N33 Ni4 127.1(3) . . ?
C100 N33 C90 118.1(3) . . ?
C24 C34 C60 124.6(3) . . ?
C87 C34 C24 119.2(3) . . ?
C87 C34 C60 116.1(3) . . ?
C85 N36 Ni5 121.2(2) . . ?
C109 N36 Ni5 105.4(2) . . ?
C109 N36 C85 109.0(3) . . ?
C93 N37 Ni3 121.1(2) . . ?
C93 N37 C124 109.4(3) . . ?
C124 N37 Ni3 105.2(2) . . ?
C55 N38 Ni5 113.4(2) . . ?
C111 N38 Ni5 127.9(2) . . ?
C111 N38 C55 118.6(3) . . ?
C67 N39 Ni3 114.0(2) . . ?
C127 N39 Ni3 127.1(3) . . ?
C127 N39 C67 119.0(3) . . ?
C81 N40 Ni2 119.2(2) . . ?
C150 N40 Ni2 106.3(2) . . ?
C150 N40 C81 109.0(3) . . ?
C169 N41 Ni4 114.5(3) . . ?
C169 N41 C171 118.4(3) . . ?
C171 N41 Ni4 127.1(3) . . ?
C64 C42 C80 119.7(3) . . ?
C48 C43 C45 119.3(3) . . ?
C53 C44 C45 123.4(3) . . ?
C77 C44 C45 117.0(3) . . ?
C77 C44 C53 119.5(3) . . ?
C43 C45 C44 119.8(3) . . ?
C57 C45 C43 118.6(3) . . ?
C57 C45 C44 121.4(3) . . ?
C106 N46 Ni5 114.1(3) . . ?
C205 N46 Ni5 126.6(3) . . ?
C205 N46 C106 119.3(4) . . ?
N14 C47 C21 114.6(3) . . ?
N14 C47 C142 122.3(3) . . ?
C142 C47 C21 123.1(3) . . ?
N13 C48 C43 120.7(3) . . ?
N13 C48 C90 114.0(3) . . ?
C43 C48 C90 125.3(3) . . ?
N16 C49 C55 114.1(3) . . ?
N16 C49 C86 120.9(3) . . ?
C86 C49 C55 125.1(3) . . ?
C59 C50 C70 117.9(3) . . ?
C59 C50 C97 123.3(3) . . ?
C70 C50 C97 118.7(3) . . ?
C30 C51 C60 119.1(3) . . ?
C104 N52 Ni3 114.3(3) . . ?
C104 N52 C176 120.2(4) . . ?
C176 N52 Ni3 125.5(3) . . ?
C44 C53 C118 122.3(3) . . ?
C126 C53 C44 117.9(3) . . ?
C126 C53 C118 119.8(3) . . ?
C86 C54 C110 119.1(3) . . ?
C102 C54 C86 119.0(3) . . ?
C102 C54 C110 121.7(3) . . ?
N38 C55 C49 115.2(3) . . ?
N38 C55 C89 121.6(3) . . ?
C89 C55 C49 123.2(3) . . ?
C26 C57 C45 119.2(3) . . ?
C21 C59 C50 119.5(3) . . ?
C51 C60 C34 122.1(3) . . ?
C51 C60 C98 118.1(3) . . ?
C98 C60 C34 119.5(3) . . ?
C88 N61 Ni4 113.5(2) . . ?
C6 N61 Ni4 127.6(3) . . ?
C6 N61 C88 118.7(3) . . ?
C113 N62 Ni4 122.5(2) . . ?
C155 N62 Ni4 105.5(3) . . ?
C155 N62 C113 109.2(3) . . ?
C42 C64 C73 119.9(3) . . ?
C42 C64 C74 118.6(3) . . ?
C74 C64 C73 121.2(3) . . ?
N39 C67 C80 114.9(3) . . ?
N39 C67 C84 122.1(3) . . ?
C84 C67 C80 123.0(3) . . ?
C133 N68 Ni2 114.4(2) . . ?
C181 N68 Ni2 126.9(3) . . ?
C181 N68 C133 118.6(3) . . ?
N19 C69 C74 121.2(3) . . ?
N19 C69 C101 113.7(3) . . ?
C74 C69 C101 125.1(3) . . ?
C72 C70 C50 119.9(3) . . ?
N16 C71 C102 120.3(3) . . ?
N16 C71 C114 113.4(3) . . ?
C102 C71 C114 126.2(3) . . ?
N22 C72 C70 120.5(3) . . ?
N22 C72 C96 113.5(3) . . ?
C70 C72 C96 126.0(3) . . ?
C95 C73 C64 116.5(3) . . ?
C95 C73 C99 119.5(3) . . ?
C99 C73 C64 123.9(3) . . ?
C69 C74 C64 118.7(3) . . ?
N17 C75 C143 123.0(3) . . ?
C140 C76 C112 120.5(3) . . ?
C164 C77 C44 121.5(3) . . ?
C115 C78 C103 122.8(3) . . ?
N19 C80 C42 120.0(3) . . ?
N19 C80 C67 113.8(3) . . ?
C42 C80 C67 126.2(3) . . ?
N40 C81 C103 114.4(3) . . ?
N9 C82 C98 120.9(3) . . ?
N9 C82 C133 113.4(3) . . ?
C98 C82 C133 125.8(3) . . ?
N12 C83 C30 114.6(3) . . ?
N12 C83 C144 122.3(3) . . ?
C144 C83 C30 123.0(3) . . ?
C152 C84 C67 118.2(4) . . ?
N36 C85 C99 114.1(3) . . ?
C49 C86 C54 118.6(3) . . ?
C140 C87 C34 121.3(3) . . ?
N61 C88 C26 114.9(3) . . ?
N61 C88 C148 122.1(3) . . ?
C148 C88 C26 122.9(3) . . ?
C161 C89 C55 118.9(3) . . ?
N33 C90 C48 113.9(3) . . ?
N33 C90 C92 122.2(3) . . ?
C92 C90 C48 123.8(3) . . ?
C110 C91 C113 121.8(3) . . ?
C110 C91 C132 118.1(4) . . ?
C132 C91 C113 120.0(3) . . ?
C90 C92 C165 118.7(3) . . ?
N37 C93 C24 113.0(3) . . ?
C163 C94 C96 119.5(4) . . ?
C172 C95 C73 120.9(4) . . ?
N32 C96 C72 114.9(3) . . ?
N32 C96 C94 122.0(3) . . ?
C94 C96 C72 123.1(3) . . ?
C103 C97 C50 124.8(3) . . ?
C107 C97 C50 116.0(3) . . ?
C107 C97 C103 119.2(3) . . ?
C82 C98 C60 119.4(3) . . ?
C73 C99 C85 121.5(3) . . ?
C168 C99 C73 118.2(3) . . ?
C168 C99 C85 120.3(3) . . ?
N33 C100 C141 122.6(3) . . ?
N17 C101 C69 115.1(3) . . ?
N17 C101 C145 121.3(3) . . ?
C145 C101 C69 123.6(3) . . ?
C71 C102 C54 119.5(3) . . ?
C78 C103 C81 120.5(3) . . ?
C78 C103 C97 117.1(3) . . ?
C97 C103 C81 122.3(3) . . ?
N52 C104 C124 116.9(3) . . ?
N52 C104 C218 122.0(5) . . ?
C218 C104 C124 121.2(5) . . ?
N46 C106 C109 117.0(3) . . ?
N46 C106 C202 120.8(4) . . ?
C202 C106 C109 122.2(4) . . ?
C134 C107 C97 122.3(3) . . ?
C164 C108 C126 120.2(3) . . ?
N36 C109 C106 109.8(3) . . ?
C91 C110 C54 122.8(3) . . ?
C120 C110 C54 116.8(3) . . ?
C120 C110 C91 120.2(3) . . ?
N38 C111 C139 122.3(3) . . ?
C76 C112 C24 121.5(3) . . ?
N62 C113 C91 113.5(3) . . ?
N27 C114 C71 114.7(3) . . ?
N27 C114 C116 122.2(3) . . ?
C116 C114 C71 123.1(3) . . ?
C78 C115 C134 119.7(3) . . ?
C114 C116 C153 118.7(4) . . ?
N15 C118 C53 112.4(3) 2_575 . ?
C152 C119 C127 118.7(4) . . ?
C159 C120 C110 120.9(4) . . ?
C153 C121 C128 118.2(4) . . ?
N32 C122 C157 122.9(4) . . ?
N15 C123 C129 109.8(3) . . ?
N37 C124 C104 109.5(3) . . ?
N14 C125 C166 122.2(4) . . ?
C108 C126 C53 121.6(3) . . ?
N39 C127 C119 122.0(4) . . ?
N27 C128 C121 123.0(4) . . ?
N25 C129 C123 115.5(3) . . ?
N25 C129 C146 122.1(4) . . ?
C146 C129 C123 122.3(4) . . ?
N18 C131 C194 122.2(4) . . ?
C149 C132 C91 121.0(4) . . ?
N68 C133 C82 114.8(3) . . ?
N68 C133 C183 121.8(3) . . ?
C183 C133 C82 123.4(3) . . ?
C107 C134 C115 118.9(3) . . ?
C136 C135 C177 118.5(3) . . ?
N12 C136 C135 122.9(3) . . ?
C172 C137 C168 119.7(4) . . ?
N18 C138 C150 115.7(3) . . ?
N18 C138 C199 122.1(4) . . ?
C199 C138 C150 122.0(4) . . ?
C161 C139 C111 118.7(3) . . ?
C76 C140 C87 119.2(3) . . ?
C165 C141 C100 118.5(3) . . ?
C47 C142 C179 118.7(4) . . ?
C170 C143 C75 118.5(3) . . ?
C83 C144 C177 119.1(3) . . ?
C170 C145 C101 119.0(3) . . ?
C188 C146 C129 118.9(4) . . ?
C197 C148 C88 118.5(3) . . ?
C159 C149 C132 120.5(4) . . ?
N40 C150 C138 110.3(3) . . ?
C119 C152 C84 120.0(4) . . ?
C121 C153 C116 119.6(4) . . ?
N62 C155 C169 108.8(3) . . ?
C122 C157 C163 118.6(4) . . ?
C162 C158 C171 119.1(4) . . ?
C149 C159 C120 119.1(4) . . ?
C139 C161 C89 119.8(4) . . ?
C158 C162 C190 119.5(4) . . ?
C94 C163 C157 118.9(4) . . ?
C108 C164 C77 119.3(4) . . ?
C141 C165 C92 119.8(4) . . ?
C179 C166 C125 119.5(4) . . ?
C137 C168 C99 121.7(4) . . ?
N41 C169 C155 116.2(3) . . ?
N41 C169 C190 122.3(4) . . ?
C190 C169 C155 121.5(4) . . ?
C143 C170 C145 119.3(3) . . ?
N41 C171 C158 122.3(4) . . ?
C137 C172 C95 120.0(3) . . ?
N25 C175 C182 122.7(4) . . ?
N52 C176 C186 120.6(5) . . ?
C135 C177 C144 119.2(4) . . ?
C197 C178 C6 119.4(4) . . ?
C166 C179 C142 119.1(4) . . ?
N68 C181 C191 122.3(4) . . ?
C188 C182 C175 119.0(4) . . ?
C193 C183 C133 118.8(4) . . ?
C226 C186 C176 119.7(5) . . ?
C182 C188 C146 119.3(4) . . ?
C162 C190 C169 118.4(4) . . ?
C193 C191 C181 119.1(4) . . ?
C191 C193 C183 119.3(4) . . ?
C131 C194 C210 119.4(4) . . ?
C178 C197 C148 119.2(4) . . ?
C138 C199 C210 119.2(4) . . ?
C219 C202 C106 119.4(5) . . ?
N46 C205 C227 121.7(5) . . ?
C199 C210 C194 118.6(4) . . ?
C104 C218 C226 116.9(6) . . ?
C202 C219 C227 120.1(5) . . ?
C186 C226 C218 120.6(5) . . ?
C219 C227 C205 118.6(5) . . ?
N61 C6 C178 122.0(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.639 0.009 0.050 2695.3 587.7 ?
2 0.300 0.512 0.459 7.3 0.0 ?
3 0.700 0.488 0.541 7.3 0.0 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 1 16 0.1033 2.0001 1.0002 16.0000 0.8737 -0.5363 -0.0176
-1 0 -15 0.0968 -1.0001 -0.0003 -15.0002 -0.7858 0.5825 -0.0289
11 0 -1 0.0777 10.9999 -0.0003 -1.0008 0.2767 0.3192 -0.9327
0 -15 0 0.1400 0.0004 -14.9995 0.0018 -0.1160 -0.9197 -0.4515
-11 0 -1 0.0770 -11.0000 0.0002 -0.9992 -0.3775 -0.2382 0.9176
10 1 7 0.0732 10.0000 0.9999 6.9992 0.6580 0.0311 -0.7583
0 -12 -16 0.1797 0.0002 -11.9999 -15.9988 -0.8993 -0.0875 -0.4817
1 16 9 0.1679 0.9997 15.9997 8.9981 0.6072 0.6417 0.4653
-11 -1 2 0.0667 -10.9999 -0.9997 2.0010 -0.2341 -0.4211 0.9101
-1 13 -3 0.1709 -1.0003 12.9996 -3.0015 -0.0804 0.8933 0.4528
9 1 -8 0.0601 8.9999 0.9996 -8.0009 -0.1278 0.6135 -0.7871
####################################################################### 
# 
# 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_gka21
_database_code_depnum_ccdc_archive 'CCDC 1039222'
_audit_update_record             
;
2014-12-14 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_audit_creation_date             2014-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H49 N10 O2 Zn2, 3(F6 P), C2 H3 N'
_chemical_formula_sum            'C60 H52 F18 N11 O2 P3 Zn2'
_chemical_formula_weight         1524.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O4F6P1ZN1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.189(2)
_cell_length_b                   14.8680(6)
_cell_length_c                   26.4641(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.638(7)
_cell_angle_gamma                90
_cell_volume                     13040.6(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.6281
_cell_measurement_theta_min      2.6642
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25940
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.496
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   20.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6615   37.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00  -10.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6615   37.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.6615  -37.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       39.6615 -139.0000 -142.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   46.00   93.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749   15.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  159.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749   30.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   82.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   90.00  110.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749 -125.0000 -180.0000 20

#__ type_ start__ end____ width___ exp.time_
  9 omega   54.00  109.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -94.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   92.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -45.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   94.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -45.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega  101.00  168.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749   15.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 13 omega  130.00  176.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  125.0000  -90.0000 46
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0173562000
_diffrn_orient_matrix_UB_12      -0.0032305000
_diffrn_orient_matrix_UB_13      0.0617513000
_diffrn_orient_matrix_UB_21      0.0430774000
_diffrn_orient_matrix_UB_22      -0.0024005000
_diffrn_orient_matrix_UB_23      -0.0025713000
_diffrn_orient_matrix_UB_31      0.0014376000
_diffrn_orient_matrix_UB_32      0.1035119000
_diffrn_orient_matrix_UB_33      0.0018093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6177
_reflns_number_total             11241
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         11241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.097
_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)+(0.0705P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2280
_refine_special_details          'OLEX2 solvent mask'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N9(H9), N7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C12(H12), C40(H40), C54(H54), C9(H9A), C45(H45), C2(H2), C1(H1),
 C53(H53), C43(H43), C47(H47), C32(H32), C7(H7A), C37(H37), C56(H56), C48(H48),
 C41(H41), C27(H27), C26(H26), C19(H19), C28(H28), C17(H17), C55(H55), C4(H4),
 C46(H46), C29(H29), C30(H30), C18(H18), C15(H15), C25(H25), C14(H14), C31(H31),
  C13(H13), C42(H42), C3(H3), C20(H20)
2.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Zn2 Zn 0.41380(3) 0.24244(6) 0.48228(4) 0.0373(2) Uani 1 1 d . . . . .
Zn1 Zn 0.28967(3) 0.49187(7) 0.62953(4) 0.0381(2) Uani 1 1 d . . . . .
P1 P 0.29249(5) 0.53408(13) 0.82560(7) 0.0377(4) Uani 1 1 d . . . . .
P3 P 0.49503(6) 0.69913(13) 0.60853(8) 0.0419(4) Uani 1 1 d . . . . .
P2 P 0.43050(6) 0.11923(16) 0.80451(9) 0.0503(5) Uani 1 1 d . . . . .
F14 F 0.53883(11) 0.6522(3) 0.62410(16) 0.0442(10) Uani 1 1 d . . . . .
F5 F 0.28955(12) 0.4547(3) 0.78398(15) 0.0425(9) Uani 1 1 d . . . . .
F1 F 0.33971(12) 0.5447(3) 0.83521(18) 0.0519(11) Uani 1 1 d . . . . .
F2 F 0.29540(13) 0.6132(3) 0.86759(17) 0.0524(11) Uani 1 1 d . . . . .
N2 N 0.32121(17) 0.5303(4) 0.5796(2) 0.0334(12) Uani 1 1 d . . . . .
F18 F 0.50189(15) 0.7408(3) 0.5561(2) 0.0609(13) Uani 1 1 d . . . . .
F4 F 0.24549(13) 0.5231(3) 0.8167(2) 0.0611(13) Uani 1 1 d . . . . .
F6 F 0.28272(15) 0.6054(3) 0.77836(18) 0.0565(12) Uani 1 1 d . . . . .
O1 O 0.35581(15) 0.2279(3) 0.4691(2) 0.0435(12) Uani 1 1 d . . . . .
F3 F 0.30247(18) 0.4621(4) 0.87279(17) 0.0698(15) Uani 1 1 d . . . . .
N9 N 0.09549(16) 0.3026(4) 0.6013(2) 0.0340(12) Uani 1 1 d . . . . .
H9 H 0.0696 0.2982 0.6075 0.041 Uiso 1 1 calc R . . . .
F13 F 0.51542(15) 0.7865(3) 0.6405(2) 0.0666(14) Uani 1 1 d . . . . .
F15 F 0.48960(16) 0.6574(4) 0.6604(2) 0.0772(17) Uani 1 1 d . . . . .
F8 F 0.44494(17) 0.0219(3) 0.8289(2) 0.0733(15) Uani 1 1 d . . . . .
N6 N 0.26117(17) 0.6160(4) 0.6462(2) 0.0380(13) Uani 1 1 d . . . . .
F17 F 0.45174(13) 0.7444(3) 0.5933(2) 0.0628(13) Uani 1 1 d . . . . .
F16 F 0.47569(14) 0.6116(3) 0.5744(2) 0.0670(14) Uani 1 1 d . . . . .
N5 N 0.25014(16) 0.4481(4) 0.6669(2) 0.0330(12) Uani 1 1 d . . . . .
N3 N 0.24389(18) 0.4875(4) 0.5467(2) 0.0424(14) Uani 1 1 d . . . . .
N1 N 0.35033(17) 0.5167(4) 0.6838(2) 0.0383(13) Uani 1 1 d . . . . .
F9 F 0.45558(15) 0.1631(4) 0.8607(2) 0.0686(14) Uani 1 1 d . . . . .
F7 F 0.39214(14) 0.1109(4) 0.8242(2) 0.0708(15) Uani 1 1 d . . . . .
N8 N 0.44136(18) 0.2830(4) 0.5640(2) 0.0416(14) Uani 1 1 d . . . . .
O2 O 0.35121(18) 0.3323(4) 0.5263(2) 0.0582(15) Uani 1 1 d . . . . .
F12 F 0.4058(2) 0.0743(5) 0.7492(2) 0.091(2) Uani 1 1 d . . . . .
C50 C 0.12650(19) 0.2535(5) 0.6454(2) 0.0334(14) Uani 1 1 d . . . . .
H50A H 0.1523 0.2582 0.6398 0.040 Uiso 1 1 calc R . . . .
H50B H 0.1192 0.1904 0.6434 0.040 Uiso 1 1 calc R . . . .
N10 N 0.06165(17) 0.3874(4) 0.5059(2) 0.0392(13) Uani 1 1 d . . . . .
F10 F 0.46915(18) 0.1262(4) 0.7859(3) 0.0881(19) Uani 1 1 d . . . . .
C44 C 0.1608(2) 0.3519(4) 0.7287(3) 0.0332(14) Uani 1 1 d . . . . .
N4 N 0.30224(16) 0.3475(4) 0.6411(2) 0.0364(13) Uani 1 1 d . . . . .
C36 C 0.19186(19) 0.3859(4) 0.7062(3) 0.0311(14) Uani 1 1 d . . . . .
F11 F 0.4160(2) 0.2157(4) 0.7815(2) 0.0825(17) Uani 1 1 d . . . . .
C35 C 0.2204(2) 0.3273(4) 0.6985(3) 0.0330(14) Uani 1 1 d . . . . .
H35 H 0.2200 0.2664 0.7064 0.040 Uiso 1 1 calc R . . . .
C52 C 0.0778(2) 0.4414(5) 0.5481(3) 0.0405(16) Uani 1 1 d . . . . .
C49 C 0.1315(2) 0.2880(5) 0.7019(3) 0.0352(15) Uani 1 1 d . . . . .
C12 C 0.2356(2) 0.5043(5) 0.4547(3) 0.0455(18) Uani 1 1 d . . . . .
H12 H 0.2467 0.5158 0.4280 0.055 Uiso 1 1 calc R . . . .
C34 C 0.2494(2) 0.3616(4) 0.6787(3) 0.0325(14) Uani 1 1 d . . . . .
C33 C 0.2821(2) 0.3064(5) 0.6698(3) 0.0359(15) Uani 1 1 d . . . . .
N7 N 0.43316(17) 0.3749(4) 0.4726(2) 0.0394(14) Uani 1 1 d . . . . .
H7 H 0.4415 0.3765 0.4409 0.047 Uiso 1 1 calc R . . . .
C40 C 0.2037(2) 0.6696(5) 0.6657(3) 0.0451(18) Uani 1 1 d . . . . .
H40 H 0.1807 0.6573 0.6743 0.054 Uiso 1 1 calc R . . . .
C38 C 0.2233(2) 0.5059(5) 0.6748(3) 0.0346(15) Uani 1 1 d . . . . .
C54 C 0.0461(2) 0.5722(6) 0.4978(3) 0.052(2) Uani 1 1 d . . . . .
H54 H 0.0415 0.6339 0.4952 0.062 Uiso 1 1 calc R . . . .
C9 C 0.3232(2) 0.5561(5) 0.4919(3) 0.0405(17) Uani 1 1 d . . . . .
H9A H 0.3099 0.5578 0.4550 0.049 Uiso 1 1 calc R . . . .
C45 C 0.1619(2) 0.3850(5) 0.7784(3) 0.0410(16) Uani 1 1 d . . . . .
H45 H 0.1806 0.4291 0.7953 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3869(2) 0.5994(5) 0.4755(3) 0.0390(16) Uani 1 1 d . . . . .
C39 C 0.2287(2) 0.6010(5) 0.6624(3) 0.0385(16) Uani 1 1 d . . . . .
C2 C 0.4034(2) 0.5151(6) 0.7682(3) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.4115 0.5054 0.8051 0.063 Uiso 1 1 calc R . . . .
C24 C 0.4622(2) 0.3604(5) 0.5698(3) 0.0433(17) Uani 1 1 d . . . . .
C1 C 0.3637(2) 0.5016(6) 0.7366(3) 0.0473(19) Uani 1 1 d . . . . .
H1 H 0.3456 0.4812 0.7528 0.057 Uiso 1 1 calc R . . . .
C53 C 0.0706(3) 0.5339(5) 0.5453(3) 0.0495(19) Uani 1 1 d . . . . .
H53 H 0.0822 0.5698 0.5753 0.059 Uiso 1 1 calc R . . . .
C51 C 0.1053(2) 0.3993(5) 0.5990(3) 0.0418(17) Uani 1 1 d . . . . .
H51A H 0.1331 0.4055 0.6006 0.050 Uiso 1 1 calc R . . . .
H51B H 0.1023 0.4304 0.6297 0.050 Uiso 1 1 calc R . . . .
C11 C 0.2591(2) 0.5085(5) 0.5075(3) 0.0392(16) Uani 1 1 d . . . . .
C6 C 0.3606(2) 0.5510(4) 0.6007(3) 0.0345(15) Uani 1 1 d . . . . .
C43 C 0.2694(3) 0.7008(5) 0.6370(4) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.2919 0.7117 0.6269 0.067 Uiso 1 1 calc R . . . .
C47 C 0.1070(2) 0.2885(5) 0.7768(3) 0.0462(18) Uani 1 1 d . . . . .
H47 H 0.0893 0.2663 0.7931 0.055 Uiso 1 1 calc R . . . .
C5 C 0.3777(2) 0.5423(5) 0.6597(3) 0.0370(15) Uani 1 1 d . . . . .
C32 C 0.2912(2) 0.2203(5) 0.6894(3) 0.0412(17) Uani 1 1 d . . . . .
H32 H 0.2765 0.1931 0.7087 0.049 Uiso 1 1 calc R . . . .
C22 C 0.3983(2) 0.4342(5) 0.4639(3) 0.0400(16) Uani 1 1 d . . . . .
H22A H 0.3899 0.4303 0.4952 0.048 Uiso 1 1 calc R . . . .
H22B H 0.3763 0.4109 0.4337 0.048 Uiso 1 1 calc R . . . .
C7 C 0.3829(2) 0.5741(5) 0.5683(3) 0.0392(16) Uani 1 1 d . . . . .
H7A H 0.4102 0.5872 0.5833 0.047 Uiso 1 1 calc R . . . .
C37 C 0.19339(18) 0.4775(4) 0.6950(3) 0.0309(14) Uani 1 1 d . . . . .
H37 H 0.1751 0.5180 0.7008 0.037 Uiso 1 1 calc R . . . .
C56 C 0.0369(2) 0.4238(5) 0.4596(3) 0.0449(18) Uani 1 1 d . . . . .
H56 H 0.0250 0.3862 0.4304 0.054 Uiso 1 1 calc R . . . .
C10 C 0.3023(2) 0.5323(5) 0.5263(3) 0.0383(16) Uani 1 1 d . . . . .
C48 C 0.1049(2) 0.2570(5) 0.7267(3) 0.0428(17) Uani 1 1 d . . . . .
H48 H 0.0854 0.2146 0.7095 0.051 Uiso 1 1 calc R . . . .
C21 C 0.40369(19) 0.5320(5) 0.4535(3) 0.0346(15) Uani 1 1 d . . . . .
C8 C 0.3637(2) 0.5772(5) 0.5128(3) 0.0415(17) Uani 1 1 d . . . . .
C59 C 0.4281(3) 0.0002(7) 0.6508(3) 0.056(2) Uani 1 1 d . . . . .
C41 C 0.2125(3) 0.7562(6) 0.6563(3) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.1960 0.8031 0.6597 0.067 Uiso 1 1 calc R . . . .
C27 C 0.4525(3) 0.2794(6) 0.6582(3) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.4496 0.2497 0.6876 0.068 Uiso 1 1 calc R . . . .
C26 C 0.4737(3) 0.3613(6) 0.6642(3) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.4846 0.3875 0.6979 0.067 Uiso 1 1 calc R . . . .
C19 C 0.4256(2) 0.6471(5) 0.4036(3) 0.0409(16) Uani 1 1 d . . . . .
H19 H 0.4384 0.6623 0.3792 0.049 Uiso 1 1 calc R . . . .
N11 N 0.4015(2) 0.0341(6) 0.6217(3) 0.070(2) Uani 1 1 d . . . . .
C28 C 0.4362(2) 0.2449(5) 0.6072(3) 0.0456(18) Uani 1 1 d . . . . .
H28 H 0.4209 0.1926 0.6024 0.055 Uiso 1 1 calc R . . . .
C17 C 0.3895(3) 0.6898(6) 0.4624(4) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.3788 0.7344 0.4784 0.069 Uiso 1 1 calc R . . . .
C57 C 0.3359(3) 0.2767(5) 0.4900(3) 0.0476(19) Uani 1 1 d . . . . .
C23 C 0.4674(2) 0.3992(5) 0.5196(3) 0.0363(15) Uani 1 1 d . . . . .
H23A H 0.4695 0.4642 0.5227 0.044 Uiso 1 1 calc R . . . .
H23B H 0.4921 0.3765 0.5158 0.044 Uiso 1 1 calc R . . . .
C55 C 0.0285(2) 0.5160(6) 0.4541(3) 0.052(2) Uani 1 1 d . . . . .
H55 H 0.0116 0.5393 0.4218 0.062 Uiso 1 1 calc R . . . .
C4 C 0.4173(2) 0.5553(5) 0.6890(3) 0.0457(18) Uani 1 1 d . . . . .
H4 H 0.4353 0.5725 0.6719 0.055 Uiso 1 1 calc R . . . .
C46 C 0.1355(2) 0.3535(5) 0.8032(3) 0.0432(17) Uani 1 1 d . . . . .
H46 H 0.1368 0.3751 0.8367 0.052 Uiso 1 1 calc R . . . .
C29 C 0.3319(2) 0.3038(5) 0.6311(3) 0.0457(18) Uani 1 1 d . . . . .
H29 H 0.3457 0.3319 0.6111 0.055 Uiso 1 1 calc R . . . .
C30 C 0.3427(2) 0.2163(6) 0.6500(4) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.3633 0.1864 0.6424 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4083(3) 0.7128(5) 0.4251(3) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.4091 0.7725 0.4150 0.064 Uiso 1 1 calc R . . . .
C58 C 0.2904(2) 0.2672(6) 0.4686(4) 0.062(2) Uani 1 1 d . . . . .
H58A H 0.2825 0.2356 0.4350 0.093 Uiso 1 1 calc GR . . . .
H58B H 0.2783 0.3258 0.4634 0.093 Uiso 1 1 calc GR . . . .
H58C H 0.2817 0.2341 0.4939 0.093 Uiso 1 1 calc GR . . . .
C15 C 0.2055(2) 0.4649(6) 0.5338(3) 0.0490(19) Uani 1 1 d . . . . .
H15 H 0.1957 0.4498 0.5612 0.059 Uiso 1 1 calc R . . . .
C25 C 0.4782(3) 0.4021(6) 0.6203(3) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.4916 0.4569 0.6237 0.063 Uiso 1 1 calc R . . . .
C14 C 0.1792(2) 0.4627(7) 0.4812(3) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.1521 0.4484 0.4733 0.069 Uiso 1 1 calc R . . . .
C31 C 0.3226(3) 0.1751(6) 0.6799(4) 0.056(2) Uani 1 1 d . . . . .
H31 H 0.3299 0.1176 0.6935 0.068 Uiso 1 1 calc R . . . .
C13 C 0.1949(3) 0.4826(6) 0.4409(3) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.1785 0.4814 0.4051 0.067 Uiso 1 1 calc R . . . .
C42 C 0.2461(3) 0.7737(6) 0.6416(4) 0.059(2) Uani 1 1 d . . . . .
H42 H 0.2527 0.8321 0.6352 0.070 Uiso 1 1 calc R . . . .
C3 C 0.4312(2) 0.5430(6) 0.7448(3) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.4580 0.5532 0.7653 0.062 Uiso 1 1 calc R . . . .
C60 C 0.4619(3) -0.0458(7) 0.6898(4) 0.069(3) Uani 1 1 d . . . . .
H60A H 0.4661 -0.1029 0.6756 0.104 Uiso 1 1 calc GR . . . .
H60B H 0.4562 -0.0549 0.7224 0.104 Uiso 1 1 calc GR . . . .
H60C H 0.4858 -0.0098 0.6971 0.104 Uiso 1 1 calc GR . . . .
C20 C 0.4239(2) 0.5579(5) 0.4181(3) 0.0380(16) Uani 1 1 d . . . . .
H20 H 0.4364 0.5142 0.4041 0.046 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
Zn2 O1 1.963(5) . ?
Zn2 N9 2.227(6) 7_556 ?
Zn2 N8 2.139(6) . ?
Zn2 N10 2.096(6) 7_556 ?
Zn2 N7 2.126(6) . ?
Zn1 N2 2.070(5) . ?
Zn1 N6 2.215(6) . ?
Zn1 N5 2.064(5) . ?
Zn1 N3 2.243(6) . ?
Zn1 N1 2.167(6) . ?
Zn1 N4 2.192(6) . ?
P1 F5 1.594(4) . ?
P1 F1 1.602(4) . ?
P1 F2 1.597(4) . ?
P1 F4 1.599(4) . ?
P1 F6 1.586(5) . ?
P1 F3 1.592(5) . ?
P3 F14 1.614(4) . ?
P3 F18 1.609(5) . ?
P3 F13 1.585(5) . ?
P3 F15 1.575(5) . ?
P3 F17 1.588(5) . ?
P3 F16 1.599(5) . ?
P2 F8 1.597(5) . ?
P2 F9 1.593(5) . ?
P2 F7 1.606(5) . ?
P2 F12 1.579(6) . ?
P2 F10 1.598(5) . ?
P2 F11 1.575(6) . ?
N2 C6 1.343(9) . ?
N2 C10 1.343(9) . ?
O1 C57 1.258(9) . ?
N9 Zn2 2.227(6) 7_556 ?
N9 H9 0.9800 . ?
N9 C50 1.493(8) . ?
N9 C51 1.485(9) . ?
N6 C39 1.365(9) . ?
N6 C43 1.334(9) . ?
N5 C34 1.326(9) . ?
N5 C38 1.345(9) . ?
N3 C11 1.353(9) . ?
N3 C15 1.319(9) . ?
N1 C1 1.335(9) . ?
N1 C5 1.378(9) . ?
N8 C24 1.346(10) . ?
N8 C28 1.341(9) . ?
O2 C57 1.244(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.533(9) . ?
N10 Zn2 2.096(6) 7_556 ?
N10 C52 1.338(9) . ?
N10 C56 1.355(9) . ?
C44 C36 1.497(8) . ?
C44 C49 1.405(10) . ?
C44 C45 1.394(10) . ?
N4 C33 1.347(9) . ?
N4 C29 1.328(9) . ?
C36 C35 1.396(9) . ?
C36 C37 1.398(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.392(9) . ?
C52 C53 1.396(10) . ?
C52 C51 1.504(10) . ?
C49 C48 1.391(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.366(10) . ?
C12 C13 1.390(11) . ?
C34 C33 1.493(9) . ?
C33 C32 1.378(10) . ?
N7 H7 0.9800 . ?
N7 C22 1.465(9) . ?
N7 C23 1.457(9) . ?
C40 H40 0.9300 . ?
C40 C39 1.369(10) . ?
C40 C41 1.365(11) . ?
C38 C39 1.479(10) . ?
C38 C37 1.397(9) . ?
C54 H54 0.9300 . ?
C54 C53 1.386(11) . ?
C54 C55 1.392(12) . ?
C9 H9A 0.9300 . ?
C9 C10 1.396(9) . ?
C9 C8 1.380(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(10) . ?
C16 C21 1.387(10) . ?
C16 C8 1.516(9) . ?
C16 C17 1.398(11) . ?
C2 H2 0.9300 . ?
C2 C1 1.380(11) . ?
C2 C3 1.385(11) . ?
C24 C23 1.513(10) . ?
C24 C25 1.408(11) . ?
C1 H1 0.9300 . ?
C53 H53 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C11 C10 1.475(10) . ?
C6 C5 1.478(10) . ?
C6 C7 1.386(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.390(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(11) . ?
C47 C46 1.398(10) . ?
C5 C4 1.361(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.389(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.504(10) . ?
C7 H7A 0.9300 . ?
C7 C8 1.395(10) . ?
C37 H37 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.399(11) . ?
C48 H48 0.9300 . ?
C21 C20 1.406(9) . ?
C59 N11 1.112(11) . ?
C59 C60 1.458(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(12) . ?
C27 H27 0.9300 . ?
C27 C26 1.410(12) . ?
C27 C28 1.375(11) . ?
C26 H26 0.9300 . ?
C26 C25 1.368(11) . ?
C19 H19 0.9300 . ?
C19 C18 1.372(11) . ?
C19 C20 1.388(10) . ?
C28 H28 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.404(11) . ?
C57 C58 1.515(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C55 H55 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.402(11) . ?
C46 H46 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.400(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(11) . ?
C18 H18 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.390(11) . ?
C25 H25 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.388(12) . ?
C31 H31 0.9300 . ?
C13 H13 0.9300 . ?
C42 H42 0.9300 . ?
C3 H3 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C20 H20 0.9300 . ?

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 Zn2 N9 89.6(2) . 7_556 ?
O1 Zn2 N8 107.6(2) . . ?
O1 Zn2 N10 106.1(2) . 7_556 ?
O1 Zn2 N7 115.9(2) . . ?
N8 Zn2 N9 162.7(2) . 7_556 ?
N10 Zn2 N9 77.7(2) 7_556 7_556 ?
N10 Zn2 N8 94.9(2) 7_556 . ?
N10 Zn2 N7 137.6(2) 7_556 . ?
N7 Zn2 N9 96.0(2) . 7_556 ?
N7 Zn2 N8 78.8(2) . . ?
N2 Zn1 N6 105.8(2) . . ?
N2 Zn1 N3 75.4(2) . . ?
N2 Zn1 N1 75.9(2) . . ?
N2 Zn1 N4 103.5(2) . . ?
N6 Zn1 N3 89.7(2) . . ?
N5 Zn1 N2 169.9(2) . . ?
N5 Zn1 N6 75.1(2) . . ?
N5 Zn1 N3 94.6(2) . . ?
N5 Zn1 N1 114.1(2) . . ?
N5 Zn1 N4 76.2(2) . . ?
N1 Zn1 N6 97.9(2) . . ?
N1 Zn1 N3 151.3(2) . . ?
N1 Zn1 N4 88.1(2) . . ?
N4 Zn1 N6 150.7(2) . . ?
N4 Zn1 N3 98.8(2) . . ?
F5 P1 F1 90.3(2) . . ?
F5 P1 F2 179.6(3) . . ?
F5 P1 F4 89.9(2) . . ?
F2 P1 F1 89.8(2) . . ?
F2 P1 F4 90.0(2) . . ?
F4 P1 F1 179.4(3) . . ?
F6 P1 F5 90.2(2) . . ?
F6 P1 F1 89.9(3) . . ?
F6 P1 F2 90.1(3) . . ?
F6 P1 F4 90.7(3) . . ?
F6 P1 F3 179.6(3) . . ?
F3 P1 F5 89.4(2) . . ?
F3 P1 F1 89.9(3) . . ?
F3 P1 F2 90.2(3) . . ?
F3 P1 F4 89.5(3) . . ?
F18 P3 F14 88.8(2) . . ?
F13 P3 F14 89.8(3) . . ?
F13 P3 F18 88.5(3) . . ?
F13 P3 F17 90.7(3) . . ?
F13 P3 F16 177.3(3) . . ?
F15 P3 F14 89.5(3) . . ?
F15 P3 F18 178.4(3) . . ?
F15 P3 F13 91.3(3) . . ?
F15 P3 F17 90.1(3) . . ?
F15 P3 F16 91.0(3) . . ?
F17 P3 F14 179.4(3) . . ?
F17 P3 F18 91.5(3) . . ?
F17 P3 F16 90.7(3) . . ?
F16 P3 F14 88.9(3) . . ?
F16 P3 F18 89.2(3) . . ?
F8 P2 F7 89.3(3) . . ?
F8 P2 F10 89.7(3) . . ?
F9 P2 F8 89.6(3) . . ?
F9 P2 F7 89.5(3) . . ?
F9 P2 F10 90.0(3) . . ?
F12 P2 F8 89.6(3) . . ?
F12 P2 F9 179.1(4) . . ?
F12 P2 F7 90.4(3) . . ?
F12 P2 F10 90.1(4) . . ?
F10 P2 F7 178.9(4) . . ?
F11 P2 F8 178.8(3) . . ?
F11 P2 F9 89.6(3) . . ?
F11 P2 F7 89.8(3) . . ?
F11 P2 F12 91.2(4) . . ?
F11 P2 F10 91.3(4) . . ?
C6 N2 Zn1 119.9(4) . . ?
C10 N2 Zn1 119.5(4) . . ?
C10 N2 C6 120.6(6) . . ?
C57 O1 Zn2 123.8(5) . . ?
Zn2 N9 H9 108.2 7_556 . ?
C50 N9 Zn2 117.0(4) . 7_556 ?
C50 N9 H9 108.2 . . ?
C51 N9 Zn2 102.1(4) . 7_556 ?
C51 N9 H9 108.2 . . ?
C51 N9 C50 112.7(5) . . ?
C39 N6 Zn1 114.1(5) . . ?
C43 N6 Zn1 127.6(5) . . ?
C43 N6 C39 117.8(7) . . ?
C34 N5 Zn1 119.2(4) . . ?
C34 N5 C38 120.9(6) . . ?
C38 N5 Zn1 119.7(4) . . ?
C11 N3 Zn1 113.8(5) . . ?
C15 N3 Zn1 126.6(5) . . ?
C15 N3 C11 119.6(6) . . ?
C1 N1 Zn1 126.0(5) . . ?
C1 N1 C5 118.4(6) . . ?
C5 N1 Zn1 115.2(5) . . ?
C24 N8 Zn2 113.6(5) . . ?
C28 N8 Zn2 126.7(5) . . ?
C28 N8 C24 119.3(7) . . ?
N9 C50 H50A 108.7 . . ?
N9 C50 H50B 108.7 . . ?
N9 C50 C49 114.4(5) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C52 N10 Zn2 112.9(5) . 7_556 ?
C52 N10 C56 118.7(7) . . ?
C56 N10 Zn2 127.6(5) . 7_556 ?
C49 C44 C36 122.5(6) . . ?
C45 C44 C36 117.6(6) . . ?
C45 C44 C49 119.8(6) . . ?
C33 N4 Zn1 113.7(4) . . ?
C29 N4 Zn1 125.9(5) . . ?
C29 N4 C33 119.2(6) . . ?
C35 C36 C44 120.3(6) . . ?
C35 C36 C37 119.7(6) . . ?
C37 C36 C44 119.9(6) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 H35 120.6 . . ?
N10 C52 C53 121.8(7) . . ?
N10 C52 C51 117.6(7) . . ?
C53 C52 C51 120.6(7) . . ?
C44 C49 C50 122.8(6) . . ?
C48 C49 C50 118.3(6) . . ?
C48 C49 C44 118.8(7) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
N5 C34 C35 121.2(6) . . ?
N5 C34 C33 114.8(6) . . ?
C35 C34 C33 124.0(6) . . ?
N4 C33 C34 114.7(6) . . ?
N4 C33 C32 122.3(6) . . ?
C32 C33 C34 122.9(6) . . ?
Zn2 N7 H7 109.0 . . ?
C22 N7 Zn2 107.0(4) . . ?
C22 N7 H7 109.0 . . ?
C23 N7 Zn2 109.5(4) . . ?
C23 N7 H7 109.0 . . ?
C23 N7 C22 113.2(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.1(7) . . ?
N5 C38 C39 115.3(6) . . ?
N5 C38 C37 121.7(6) . . ?
C37 C38 C39 123.0(6) . . ?
C53 C54 H54 120.9 . . ?
C53 C54 C55 118.3(8) . . ?
C55 C54 H54 120.9 . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C8 C9 C10 119.7(7) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(7) . . ?
C46 C45 H45 119.4 . . ?
C21 C16 C8 121.0(6) . . ?
C21 C16 C17 121.3(6) . . ?
C17 C16 C8 117.7(6) . . ?
N6 C39 C40 121.4(7) . . ?
N6 C39 C38 114.2(6) . . ?
C40 C39 C38 124.4(6) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(7) . . ?
C3 C2 H2 120.2 . . ?
N8 C24 C23 116.7(7) . . ?
N8 C24 C25 120.8(7) . . ?
C25 C24 C23 122.5(7) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(8) . . ?
C54 C53 H53 120.0 . . ?
N9 C51 C52 110.6(6) . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
N3 C11 C12 121.0(7) . . ?
N3 C11 C10 115.1(6) . . ?
C12 C11 C10 123.9(7) . . ?
N2 C6 C5 114.6(6) . . ?
N2 C6 C7 121.3(6) . . ?
C7 C6 C5 124.1(6) . . ?
N6 C43 H43 118.3 . . ?
N6 C43 C42 123.4(7) . . ?
C42 C43 H43 118.3 . . ?
C48 C47 H47 119.6 . . ?
C48 C47 C46 120.8(7) . . ?
C46 C47 H47 119.6 . . ?
N1 C5 C6 114.4(6) . . ?
C4 C5 N1 121.0(7) . . ?
C4 C5 C6 124.5(6) . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.7(7) . . ?
C31 C32 H32 120.7 . . ?
N7 C22 H22A 107.9 . . ?
N7 C22 H22B 107.9 . . ?
N7 C22 C21 117.4(6) . . ?
H22A C22 H22B 107.2 . . ?
C21 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
C6 C7 H7A 120.5 . . ?
C6 C7 C8 119.0(6) . . ?
C8 C7 H7A 120.5 . . ?
C36 C37 H37 121.2 . . ?
C38 C37 C36 117.6(6) . . ?
C38 C37 H37 121.2 . . ?
N10 C56 H56 118.9 . . ?
N10 C56 C55 122.2(8) . . ?
C55 C56 H56 118.9 . . ?
N2 C10 C9 120.5(6) . . ?
N2 C10 C11 116.2(6) . . ?
C9 C10 C11 123.4(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 C49 120.8(7) . . ?
C47 C48 H48 119.6 . . ?
C16 C21 C22 121.6(6) . . ?
C16 C21 C20 117.6(6) . . ?
C20 C21 C22 120.7(6) . . ?
C9 C8 C16 119.9(7) . . ?
C9 C8 C7 118.9(6) . . ?
C7 C8 C16 121.1(7) . . ?
N11 C59 C60 178.0(10) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(8) . . ?
C42 C41 H41 120.2 . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C28 C27 C26 117.6(8) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.7(8) . . ?
C25 C26 H26 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(7) . . ?
C20 C19 H19 120.0 . . ?
N8 C28 C27 123.2(8) . . ?
N8 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(8) . . ?
C18 C17 H17 120.2 . . ?
O1 C57 C58 117.1(7) . . ?
O2 C57 O1 124.3(8) . . ?
O2 C57 C58 118.6(8) . . ?
N7 C23 C24 110.2(6) . . ?
N7 C23 H23A 109.6 . . ?
N7 C23 H23B 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C54 C55 C56 118.9(8) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(7) . . ?
C3 C4 H4 119.7 . . ?
C45 C46 C47 118.6(7) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
N4 C29 H29 119.4 . . ?
N4 C29 C30 121.3(7) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 H30 120.2 . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C15 H15 118.5 . . ?
N3 C15 C14 123.1(7) . . ?
C14 C15 H15 118.5 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(8) . . ?
C26 C25 H25 120.4 . . ?
C15 C14 H14 121.3 . . ?
C13 C14 C15 117.3(7) . . ?
C13 C14 H14 121.3 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 119.0(8) . . ?
C30 C31 H31 120.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C43 C42 H42 121.2 . . ?
C41 C42 C43 117.5(8) . . ?
C41 C42 H42 121.2 . . ?
C2 C3 C4 117.5(7) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.7(7) . . ?
C19 C20 H20 119.2 . . ?

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
Zn2 O1 C57 O2 -9.3(11) . . . . ?
Zn2 O1 C57 C58 169.9(5) . . . . ?
Zn2 N9 C50 C49 179.8(4) 7_556 . . . ?
Zn2 N9 C51 C52 42.7(6) 7_556 . . . ?
Zn2 N8 C24 C23 -7.6(8) . . . . ?
Zn2 N8 C24 C25 172.4(6) . . . . ?
Zn2 N8 C28 C27 -174.5(6) . . . . ?
Zn2 N10 C52 C53 169.4(6) 7_556 . . . ?
Zn2 N10 C52 C51 -9.1(8) 7_556 . . . ?
Zn2 N10 C56 C55 -167.5(6) 7_556 . . . ?
Zn2 N7 C22 C21 -177.4(5) . . . . ?
Zn2 N7 C23 C24 -36.4(6) . . . . ?
Zn1 N2 C6 C5 0.8(8) . . . . ?
Zn1 N2 C6 C7 177.8(5) . . . . ?
Zn1 N2 C10 C9 -178.6(5) . . . . ?
Zn1 N2 C10 C11 1.7(9) . . . . ?
Zn1 N6 C39 C40 -169.0(6) . . . . ?
Zn1 N6 C39 C38 10.3(8) . . . . ?
Zn1 N6 C43 C42 170.4(7) . . . . ?
Zn1 N5 C34 C35 -172.9(5) . . . . ?
Zn1 N5 C34 C33 8.0(8) . . . . ?
Zn1 N5 C38 C39 -8.4(8) . . . . ?
Zn1 N5 C38 C37 173.6(5) . . . . ?
Zn1 N3 C11 C12 176.5(6) . . . . ?
Zn1 N3 C11 C10 -1.3(8) . . . . ?
Zn1 N3 C15 C14 -179.1(7) . . . . ?
Zn1 N1 C1 C2 176.8(6) . . . . ?
Zn1 N1 C5 C6 1.7(8) . . . . ?
Zn1 N1 C5 C4 -176.5(6) . . . . ?
Zn1 N4 C33 C34 11.7(7) . . . . ?
Zn1 N4 C33 C32 -168.2(6) . . . . ?
Zn1 N4 C29 C30 166.5(6) . . . . ?
N2 C6 C5 N1 -1.6(9) . . . . ?
N2 C6 C5 C4 176.4(7) . . . . ?
N2 C6 C7 C8 1.2(11) . . . . ?
N9 C50 C49 C44 -94.5(8) . . . . ?
N9 C50 C49 C48 83.2(8) . . . . ?
N6 C43 C42 C41 -0.5(15) . . . . ?
N5 C34 C33 N4 -13.1(9) . . . . ?
N5 C34 C33 C32 166.8(7) . . . . ?
N5 C38 C39 N6 -2.0(9) . . . . ?
N5 C38 C39 C40 177.3(7) . . . . ?
N5 C38 C37 C36 -0.9(10) . . . . ?
N3 C11 C10 N2 -0.1(10) . . . . ?
N3 C11 C10 C9 -179.8(7) . . . . ?
N3 C15 C14 C13 2.1(15) . . . . ?
N1 C5 C4 C3 -0.1(12) . . . . ?
N8 C24 C23 N7 29.9(9) . . . . ?
N8 C24 C25 C26 2.6(12) . . . . ?
C50 N9 C51 C52 169.1(5) . . . . ?
C50 C49 C48 C47 -177.5(7) . . . . ?
N10 C52 C53 C54 -0.2(12) . . . . ?
N10 C52 C51 N9 -25.4(9) . . . . ?
N10 C56 C55 C54 -0.4(12) . . . . ?
C44 C36 C35 C34 -178.5(6) . . . . ?
C44 C36 C37 C38 179.1(6) . . . . ?
C44 C49 C48 C47 0.3(11) . . . . ?
C44 C45 C46 C47 -1.2(12) . . . . ?
N4 C33 C32 C31 1.0(12) . . . . ?
N4 C29 C30 C31 -0.6(14) . . . . ?
C36 C44 C49 C50 -5.2(10) . . . . ?
C36 C44 C49 C48 177.1(6) . . . . ?
C36 C44 C45 C46 -176.6(7) . . . . ?
C36 C35 C34 N5 -0.4(10) . . . . ?
C36 C35 C34 C33 178.6(6) . . . . ?
C35 C36 C37 C38 1.8(10) . . . . ?
C35 C34 C33 N4 167.8(6) . . . . ?
C35 C34 C33 C32 -12.3(11) . . . . ?
C52 N10 C56 C55 1.7(11) . . . . ?
C49 C44 C36 C35 -63.5(9) . . . . ?
C49 C44 C36 C37 119.2(7) . . . . ?
C49 C44 C45 C46 2.6(11) . . . . ?
C12 C11 C10 N2 -177.8(7) . . . . ?
C12 C11 C10 C9 2.5(12) . . . . ?
C34 N5 C38 C39 177.3(6) . . . . ?
C34 N5 C38 C37 -0.7(10) . . . . ?
C34 C33 C32 C31 -178.8(7) . . . . ?
C33 N4 C29 C30 -0.3(12) . . . . ?
C33 C32 C31 C30 -1.9(13) . . . . ?
N7 C22 C21 C16 -140.0(7) . . . . ?
N7 C22 C21 C20 44.1(9) . . . . ?
C40 C41 C42 C43 0.3(14) . . . . ?
C38 N5 C34 C35 1.4(10) . . . . ?
C38 N5 C34 C33 -177.7(6) . . . . ?
C45 C44 C36 C35 115.8(7) . . . . ?
C45 C44 C36 C37 -61.6(9) . . . . ?
C45 C44 C49 C50 175.5(6) . . . . ?
C45 C44 C49 C48 -2.1(10) . . . . ?
C16 C21 C20 C19 -2.8(11) . . . . ?
C16 C17 C18 C19 -2.9(14) . . . . ?
C39 N6 C43 C42 -1.7(13) . . . . ?
C39 C40 C41 C42 2.1(13) . . . . ?
C39 C38 C37 C36 -178.7(6) . . . . ?
C24 N8 C28 C27 -2.3(12) . . . . ?
C1 N1 C5 C6 175.8(7) . . . . ?
C1 N1 C5 C4 -2.4(11) . . . . ?
C1 C2 C3 C4 -0.8(13) . . . . ?
C53 C52 C51 N9 156.0(7) . . . . ?
C53 C54 C55 C56 -1.2(12) . . . . ?
C51 N9 C50 C49 61.9(7) . . . . ?
C51 C52 C53 C54 178.3(7) . . . . ?
C11 N3 C15 C14 -0.9(13) . . . . ?
C11 C12 C13 C14 -2.1(14) . . . . ?
C6 N2 C10 C9 -0.2(11) . . . . ?
C6 N2 C10 C11 -179.9(6) . . . . ?
C6 C5 C4 C3 -178.1(7) . . . . ?
C6 C7 C8 C9 -0.9(11) . . . . ?
C6 C7 C8 C16 -178.2(7) . . . . ?
C43 N6 C39 C40 4.2(11) . . . . ?
C43 N6 C39 C38 -176.5(7) . . . . ?
C5 N1 C1 C2 3.3(12) . . . . ?
C5 C6 C7 C8 177.8(7) . . . . ?
C5 C4 C3 C2 1.7(13) . . . . ?
C22 N7 C23 C24 82.8(7) . . . . ?
C22 C21 C20 C19 173.2(7) . . . . ?
C7 C6 C5 N1 -178.5(7) . . . . ?
C7 C6 C5 C4 -0.4(12) . . . . ?
C37 C36 C35 C34 -1.2(10) . . . . ?
C37 C38 C39 N6 176.0(6) . . . . ?
C37 C38 C39 C40 -4.7(11) . . . . ?
C56 N10 C52 C53 -1.4(11) . . . . ?
C56 N10 C52 C51 -179.9(6) . . . . ?
C10 N2 C6 C5 -177.6(6) . . . . ?
C10 N2 C6 C7 -0.6(10) . . . . ?
C10 C9 C8 C16 177.5(7) . . . . ?
C10 C9 C8 C7 0.1(11) . . . . ?
C48 C47 C46 C45 -0.6(12) . . . . ?
C21 C16 C8 C9 -85.2(9) . . . . ?
C21 C16 C8 C7 92.1(9) . . . . ?
C21 C16 C17 C18 1.9(13) . . . . ?
C8 C9 C10 N2 0.4(11) . . . . ?
C8 C9 C10 C11 -179.9(7) . . . . ?
C8 C16 C21 C22 2.3(11) . . . . ?
C8 C16 C21 C20 178.3(7) . . . . ?
C8 C16 C17 C18 -175.6(8) . . . . ?
C41 C40 C39 N6 -4.5(12) . . . . ?
C41 C40 C39 C38 176.3(7) . . . . ?
C27 C26 C25 C24 -1.4(13) . . . . ?
C26 C27 C28 N8 3.4(13) . . . . ?
C28 N8 C24 C23 179.2(6) . . . . ?
C28 N8 C24 C25 -0.8(11) . . . . ?
C28 C27 C26 C25 -1.5(13) . . . . ?
C17 C16 C21 C22 -175.1(7) . . . . ?
C17 C16 C21 C20 0.9(11) . . . . ?
C17 C16 C8 C9 92.4(9) . . . . ?
C17 C16 C8 C7 -90.3(10) . . . . ?
C23 N7 C22 C21 61.9(8) . . . . ?
C23 C24 C25 C26 -177.4(7) . . . . ?
C55 C54 C53 C52 1.5(12) . . . . ?
C46 C47 C48 C49 1.1(12) . . . . ?
C29 N4 C33 C34 180.0(6) . . . . ?
C29 N4 C33 C32 0.1(11) . . . . ?
C29 C30 C31 C32 1.7(14) . . . . ?
C18 C19 C20 C21 1.9(11) . . . . ?
C15 N3 C11 C12 -1.9(12) . . . . ?
C15 N3 C11 C10 -179.7(7) . . . . ?
C15 C14 C13 C12 -0.5(14) . . . . ?
C25 C24 C23 N7 -150.1(7) . . . . ?
C13 C12 C11 N3 3.4(12) . . . . ?
C13 C12 C11 C10 -179.0(8) . . . . ?
C3 C2 C1 N1 -1.8(14) . . . . ?
C20 C19 C18 C17 1.0(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.276 0.750 18.3 0.0 ?
2 0.000 0.724 0.250 18.3 0.0 ?
3 0.250 0.250 0.000 187.6 10.5 ?
4 0.250 0.750 0.500 187.6 10.5 ?
5 0.147 0.176 0.206 14.6 0.1 ?
6 0.147 0.824 0.706 14.6 0.1 ?
7 0.353 0.324 0.794 14.6 0.1 ?
8 0.353 0.676 0.294 14.6 0.1 ?
9 0.500 0.224 0.250 18.3 0.0 ?
10 0.500 0.776 0.750 18.3 0.0 ?
11 0.750 0.250 0.500 187.6 10.5 ?
12 0.750 0.750 0.000 187.6 10.5 ?
13 0.647 0.324 0.706 14.6 0.1 ?
14 0.647 0.676 0.206 14.6 0.1 ?
15 0.853 0.176 0.294 14.6 0.1 ?
16 0.853 0.824 0.794 14.6 0.1 ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
