# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_rx-para-cuni
_database_code_depnum_ccdc_archive 'CCDC 1530071'
_audit_update_record             
;
2017-01-29 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_audit_creation_date             2015-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H58 Cu N12 Ni, C H2 Cl2, 4(F6 P), C24 H32 O8'
_chemical_formula_sum            'C65 H92 Cl2 Cu F24 N12 Ni O8 P4'
_chemical_formula_weight         1942.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 O8 Ni1 Cu1 P4 F24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   12.5399(2)
_cell_length_b                   16.3862(3)
_cell_length_c                   20.9420(3)
_cell_angle_alpha                80.9688(13)
_cell_angle_beta                 86.2790(13)
_cell_angle_gamma                79.9538(14)
_cell_volume                     4181.59(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30993
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      29.8990
_cell_measurement_theta_min      2.1770
_cell_oxdiff_angle_alpha         80.9688(13)
_cell_oxdiff_angle_beta          86.2790(13)
_cell_oxdiff_angle_gamma         79.9538(14)
_cell_oxdiff_length_a            12.5399(2)
_cell_oxdiff_length_b            16.3862(3)
_cell_oxdiff_length_c            20.9420(3)
_cell_oxdiff_measurement_reflns_used 30993
_cell_oxdiff_volume              4181.59(12)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1994
_exptl_crystal_size_max          0.2934
_exptl_crystal_size_mid          0.2428
_exptl_crystal_size_min          0.1513
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84252
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00  123.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       23.2176 -178.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00  123.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       23.2176   77.0000   90.0000 143

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00  115.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       23.2176   57.0000 -150.0000 133

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00  117.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       23.2176   19.0000    0.0000 188

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   26.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.3113  -99.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   51.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       23.2176  -99.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega  -69.00   65.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       23.2176  -57.0000 -120.0000 134

#__ type_ start__ end____ width___ exp.time_
  8 omega -125.00  -57.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.3113 -178.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   26.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.3113  -99.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega -125.00  -57.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.3113 -178.0000   60.0000 68
;
_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      0.0471160000
_diffrn_orient_matrix_UB_12      -0.0289585000
_diffrn_orient_matrix_UB_13      0.0097126000
_diffrn_orient_matrix_UB_21      -0.0328359000
_diffrn_orient_matrix_UB_22      -0.0298179000
_diffrn_orient_matrix_UB_23      0.0139140000
_diffrn_orient_matrix_UB_31      0.0025761000
_diffrn_orient_matrix_UB_32      -0.0157552000
_diffrn_orient_matrix_UB_33      -0.0298321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14149
_reflns_number_total             20735
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         20735
_refine_ls_number_restraints     1026
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1837P)²+0.0995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H27b-H24B
 2 with sigma of 0.04
 H31B-H4
 2 with sigma of 0.04
 H27b-H24B
 2 with sigma of 0.04
 P2-F7 \\sim P2-F10 \\sim P2-F8 \\sim P2-F11 \\sim P2-F9 \\sim P2-F12 \\sim
P1-F5A \\sim P1-F4A \\sim P1-F6A ~
 P1-F1 \\sim P1-F3A \\sim P1-F2 \\sim P3A_$2-F13A_$2 \\sim P3A_$2-F16A_$2 \\sim
P3A_$2-F17A_$2 ~
 P3B_$2-F17B_$2 \\sim P3A_$2-F14A_$2 \\sim P3B_$2-F13B_$2 \\sim P3A_$2-F18A_$2
\\sim P3B_$2-
 F15B_$2 \\sim P3A_$2-F15A_$2 \\sim P3B_$2-F14B_$2 \\sim P3B_$2-F18B_$2 \\sim
P3B_$2-F16B_$2
 with sigma of 0.02
 P4C-F19C_$3 \\sim P4A_$3-F24A_$3 \\sim P4B_$1-F19B_$3
 with sigma of 0.02
 C20A-C40 \\sim C20B-C40
 with sigma of 0.02
 C25A-C26 \\sim C25B-C26
 with sigma of 0.02
 F20B-F19B \\sim F21C-F19C
 with sigma of 0.02
 F20C-F19C \\sim F19B-F21B
 with sigma of 0.02
 F20B-F21B \\sim F20C-F21C
 with sigma of 0.02
 P4B-F19B \\sim P4B-F20B \\sim P4B-F21B
 with sigma of 0.02
 P4A-F19A \\sim P4B-F20B \\sim P4C-F19C
 with sigma of 0.02
 C18A-C17A \\sim C23A-C22A \\sim C23B-C22B
 with sigma of 0.02
 N7A-C18A \\sim N6B-C17B \\sim N6A-C17A \\sim N9B-C23B \\sim N9A-C23A \\sim
N8A-C22A \\sim N8B-C22B
 with sigma of 0.02
 N7B-C18B \\sim N6A-C17A \\sim N6B-C17B \\sim N7A-C18A \\sim N8B-C22B \\sim
N8A-C22A \\sim N9A-C23A ~
 N9B-C23B
 with sigma of 0.02
 C18B-C17B \\sim C18A-C17A \\sim C23B-C22B \\sim C23A-C22A
 with sigma of 0.02
 N11B-C31B \\sim N11A-C31A
 with sigma of 0.02
 C31A-C6 \\sim C31B-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P2 \\sim P4A \\sim P4B \\sim P4C \\sim P3A \\sim P3B \\sim P1: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim F19B \\sim F20B \\sim
F21B \\sim F19A \\sim F20A \\sim F21A \\sim F22A \\sim F23A \\sim F24A \\sim
F19C \\sim F20C \\sim F21C \\sim F13A \\sim F13B \\sim F14A \\sim F14B \\sim
F15A \\sim F15B \\sim F16A \\sim F16B \\sim F17A \\sim F17B \\sim F18A \\sim
F18B \\sim F1 \\sim F2 \\sim F3A \\sim F3B \\sim F4A \\sim F4B \\sim F5A \\sim
F5B \\sim F6A \\sim F6B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(P2) \\sim Ueq, Uanis(P4A) \\sim Ueq, Uanis(P4C) \\sim Ueq, Uanis(P3A)
\\sim Ueq, Uanis(P3B) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(F7) \\sim Ueq,
Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20A) \\sim Ueq,
Uanis(F21A) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23A) \\sim Ueq,
Uanis(F24A) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F13B) \\sim Ueq,
Uanis(F14A) \\sim Ueq, Uanis(F14B) \\sim Ueq, Uanis(F15A) \\sim Ueq,
Uanis(F15B) \\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F16B) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F17B) \\sim Ueq, Uanis(F18A) \\sim Ueq,
Uanis(F18B) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F4B) \\sim Ueq,
Uanis(F5A) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F6B)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 P2, P4A, P4B, P4C, P3A, P3B, P1, F7, F8, F9, F10, F11, F12, F19B, F20B, F21B,
 F19A, F20A, F21A, F22A, F23A, F24A, F19C, F20C, F21C, F13A, F13B, F14A, F14B,
 F15A, F15B, F16A, F16B, F17A, F17B, F18A, F18B, F1, F2, F3A, F3B, F4A, F4B,
 F5A, F5B, F6A, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31B)=Sof(H31B)=Sof(H32c)=Sof(H32d)=Sof(N11B)=Sof(H11B)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H32a)=Sof(H32b)=Sof(N11A)=Sof(H11A)=FVAR(1)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(F17B)=Sof(F18B)=Sof(P3B)=1-FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(P3A)=FVAR(2)
 Sof(H40a)=Sof(Cu1B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17c)=Sof(H17d)=
 Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22c)=
 Sof(H22d)=Sof(C23B)=Sof(H23c)=Sof(H23d)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(N6B)=
 Sof(N7B)=Sof(N8B)=Sof(N9B)=1-FVAR(3)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17a)=Sof(H17b)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22a)=Sof(H22b)=Sof(C23A)=
 Sof(H23a)=Sof(H23b)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H40)=Sof(Cu1A)=Sof(N6A)=
 Sof(N7A)=Sof(N8A)=Sof(N9A)=FVAR(3)
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(4)
 Sof(C18B)=Sof(H18c)=Sof(H18d)=1-FVAR(5)
 Sof(C18A)=Sof(H18a)=Sof(H18b)=FVAR(5)
 Fixed Sof: F19B(0.32) F20B(0.32) F21B(0.32) P4A(0.68) F19A(0.68) F20A(0.68)
 F21A(0.68) F22A(0.68) F23A(0.68) F24A(0.68) P4B(0.16) P4C(0.16) F19C(0.32)
 F20C(0.32) F21C(0.32)
6.a :
 Cu1B(C16B), P4A(F19A,F20A,F21A,F22A,F23A,F24A), P4C(F19C,F20C,F21C)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C7(H7a,H7b), C8(H8a,H8b), C12(H12a,H12b), C14(H14a,
 H14b), C17A(H17a,H17b), C18A(H18a,H18b), C18B(H18c,H18d), C22A(H22a,H22b),
 C23A(H23a,H23b), C29(H29a,H29b), C27(H27a,H27b), C32(H32a,H32b), C32(H32c,
 H32d), C39(H39a,H39b), C65(H65a,H65b), C17B(H17c,H17d), C22B(H22c,H22d),
 C23B(H23c,H23d), C47(H47a,H47b), C48(H48a,H48b), C49(H49a,H49b), C50(H50a,
 H50b), C51(H51a,H51b), C52(H52a,H52b), C59(H59a,H59b), C60(H60a,H60b),
 C61(H61a,H61b), C62(H62a,H62b), C63(H63a,H63b), C64(H64a,H64b)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C9(H9), C11(H11), C16A(H16A), C19A(H19A), C21A(H21A),
 C24A(H24A), C26(H26), C31A(H31A), C31B(H31B), C34(H34), C35(H35), C37(H37),
 C38(H38), C40(H40), C40(H40a), C16B(H16B), C19B(H19B), C21B(H21B), C24B(H24B),
 N11A(H11A), N11B(H11B), N12(H12), C42(H42), C43(H43), C44(H44), C45(H45),
 C54(H54), C55(H55), C56(H56), C57(H57)
6.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C30(H30a,H30b,H30c), C28(H28a,H28b,
 H28c)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.7874(4) 0.3045(3) 0.51407(19) 0.0407(10) Uani 1 1 d . . . . .
H1 H 0.8429 0.3043 0.4809 0.049 Uiso 1 1 calc R . . . .
C2 C 0.8800(3) 0.3986(3) 0.5578(2) 0.0425(10) Uani 1 1 d . . . . .
H2A H 0.9086 0.4139 0.5132 0.051 Uiso 1 1 calc R . . . .
H2B H 0.9394 0.3640 0.5837 0.051 Uiso 1 1 calc R . . . .
C3 C 0.8354(3) 0.4771(3) 0.5875(2) 0.0445(10) Uani 1 1 d . . . . .
H3A H 0.8953 0.5011 0.6020 0.053 Uiso 1 1 calc R . . . .
H3B H 0.7941 0.5198 0.5555 0.053 Uiso 1 1 calc R . . . .
C4 C 0.7599(3) 0.4853(2) 0.6942(2) 0.0426(11) Uani 1 1 d D . . . .
H4 H 0.8072 0.5239 0.6970 0.051 Uiso 1 1 calc DR . . . .
C5 C 0.6856(4) 0.4672(3) 0.7494(2) 0.0429(11) Uani 1 1 d . . . . .
C6 C 0.6031(4) 0.4192(3) 0.74691(19) 0.0390(10) Uani 1 1 d D . . . .
H6 H 0.5532 0.4145 0.7829 0.047 Uiso 1 1 calc R . . . .
C7 C 0.4966(4) 0.3401(3) 0.6969(2) 0.0460(11) Uani 1 1 d . . . . .
H7A H 0.4390 0.3784 0.6718 0.055 Uiso 1 1 calc R . . . .
H7B H 0.4671 0.3241 0.7413 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5335(4) 0.2637(3) 0.6654(2) 0.0451(11) Uani 1 1 d . . . . .
H8A H 0.5668 0.2168 0.6975 0.054 Uiso 1 1 calc R . . . .
H8B H 0.4709 0.2467 0.6475 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6287(4) 0.2417(3) 0.5645(2) 0.0400(9) Uani 1 1 d . . . . .
H9 H 0.5841 0.2006 0.5633 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7075(4) 0.2522(3) 0.5123(2) 0.0435(10) Uani 1 1 d . . . . .
C11 C 0.7042(5) 0.2032(3) 0.4635(2) 0.0523(12) Uani 1 1 d . . . . .
H11 H 0.6582 0.1624 0.4749 0.063 Uiso 1 1 calc R . . . .
C12 C 0.8235(5) 0.2595(4) 0.3731(2) 0.0612(15) Uani 1 1 d . . . . .
H12A H 0.8040 0.3136 0.3899 0.073 Uiso 1 1 calc R . . . .
H12B H 0.8116 0.2703 0.3260 0.073 Uiso 1 1 calc R . . . .
C13 C 0.9438(5) 0.2252(5) 0.3841(3) 0.0777(19) Uani 1 1 d . . . . .
H13A H 0.9548 0.2084 0.4305 0.117 Uiso 1 1 calc GR . . . .
H13B H 0.9871 0.2688 0.3671 0.117 Uiso 1 1 calc GR . . . .
H13C H 0.9665 0.1766 0.3615 0.117 Uiso 1 1 calc GR . . . .
C14 C 0.7282(7) 0.1376(4) 0.3665(3) 0.082(2) Uani 1 1 d . . . . .
H14A H 0.7266 0.0835 0.3949 0.098 Uiso 1 1 calc R . . . .
H14B H 0.7868 0.1289 0.3329 0.098 Uiso 1 1 calc R . . . .
C15 C 0.6207(7) 0.1670(4) 0.3346(3) 0.083(2) Uani 1 1 d . . . . .
H15A H 0.5647 0.1836 0.3671 0.124 Uiso 1 1 calc GR . . . .
H15B H 0.6012 0.1213 0.3150 0.124 Uiso 1 1 calc GR . . . .
H15C H 0.6266 0.2150 0.3009 0.124 Uiso 1 1 calc GR . . . .
C16A C 0.0201(6) 0.9836(3) 1.2698(3) 0.0309(12) Uani 0.748(9) 1 d . . . A 3
H16A H 0.0336 1.0036 1.3082 0.037 Uiso 0.748(9) 1 calc R . . A 3
C17A C 0.1641(5) 1.0561(5) 1.2192(4) 0.0530(19) Uani 0.748(9) 1 d D . . A 3
H17A H 0.1865 1.0552 1.2638 0.064 Uiso 0.748(9) 1 calc R . . A 3
H17B H 0.1318 1.1143 1.2021 0.064 Uiso 0.748(9) 1 calc R . . A 3
C18A C 0.2614(7) 1.0277(6) 1.1776(4) 0.045(3) Uani 0.532(14) 1 d D . . A 3
H18A H 0.3022 1.0742 1.1630 0.054 Uiso 0.532(14) 1 calc R . . A 3
H18B H 0.3102 0.9806 1.2019 0.054 Uiso 0.532(14) 1 calc R . . A 3
C18B C 0.1916(9) 1.0748(6) 1.1602(4) 0.046(3) Uani 0.468(14) 1 d D . . A 4
H18C H 0.2664 1.0868 1.1599 0.055 Uiso 0.468(14) 1 calc R . . A 4
H18D H 0.1407 1.1280 1.1498 0.055 Uiso 0.468(14) 1 calc R . . A 4
C19A C 0.2777(7) 0.9939(5) 1.0704(3) 0.0427(15) Uani 0.748(9) 1 d . . . A 3
H19A H 0.3384 1.0221 1.0649 0.051 Uiso 0.748(9) 1 calc R . . A 3
C20A C 0.2606(5) 0.9480(4) 1.0209(3) 0.0279(16) Uani 0.748(9) 1 d D . . A 3
C21A C 0.1675(5) 0.9079(4) 1.0200(4) 0.0271(17) Uani 0.748(9) 1 d . . . A 3
H21A H 0.1602 0.8814 0.9836 0.032 Uiso 0.748(9) 1 calc R . . A 3
C22A C 0.0093(4) 0.8540(4) 1.0648(3) 0.0374(14) Uani 0.748(9) 1 d D . . A 3
H22A H 0.0371 0.7951 1.0827 0.045 Uiso 0.748(9) 1 calc R . . A 3
H22B H -0.0120 0.8557 1.0199 0.045 Uiso 0.748(9) 1 calc R . . A 3
C23A C -0.0868(4) 0.8880(4) 1.1052(2) 0.0389(15) Uani 0.748(9) 1 d D . . A 3
H23A H -0.1309 0.9369 1.0799 0.047 Uiso 0.748(9) 1 calc R . . A 3
H23B H -0.1328 0.8445 1.1190 0.047 Uiso 0.748(9) 1 calc R . . A 3
C24A C -0.0990(4) 0.9107(4) 1.2171(3) 0.0275(11) Uani 0.748(9) 1 d . . . A 3
H24A H -0.1649 0.8889 1.2203 0.033 Uiso 0.748(9) 1 calc R . . A 3
C25A C -0.0672(5) 0.9381(3) 1.2728(2) 0.0264(11) Uani 0.748(9) 1 d D . . A 3
C26 C -0.1157(4) 0.9226(3) 1.3352(2) 0.0477(11) Uani 1 1 d D . . . .
H26 H -0.0860 0.9496 1.3652 0.057 Uiso 1 1 calc R . . A 3
C29 C -0.2106(6) 0.8720(4) 1.4331(3) 0.0704(17) Uani 1 1 d . . . B 3
H29A H -0.2892 0.8730 1.4424 0.085 Uiso 1 1 calc R . . B 3
H29B H -0.1900 0.9199 1.4501 0.085 Uiso 1 1 calc R . . B 3
C30 C -0.1482(7) 0.7907(5) 1.4677(3) 0.088(2) Uani 1 1 d . . . B 3
H30A H -0.1620 0.7881 1.5145 0.132 Uiso 1 1 calc GR . . B 3
H30B H -0.0705 0.7887 1.4576 0.132 Uiso 1 1 calc GR . . B 3
H30C H -0.1720 0.7429 1.4532 0.132 Uiso 1 1 calc GR . . B 3
C27 C -0.2582(5) 0.8405(4) 1.3263(3) 0.0643(15) Uani 1 1 d . . . B 3
H27A H -0.2875 0.7958 1.3561 0.077 Uiso 1 1 calc R . . B 3
H27B H -0.2140 0.8145 1.2916 0.077 Uiso 1 1 calc DR . . B 3
C28 C -0.3504(5) 0.9045(5) 1.2972(3) 0.0682(16) Uani 1 1 d . . . B 3
H28A H -0.3953 0.9289 1.3318 0.102 Uiso 1 1 calc GR . . B 3
H28B H -0.3947 0.8773 1.2729 0.102 Uiso 1 1 calc GR . . B 3
H28C H -0.3212 0.9488 1.2680 0.102 Uiso 1 1 calc GR . . B 3
C31A C 0.6769(4) 0.4974(3) 0.8101(3) 0.0242(14) Uani 0.694(11) 1 d D . . C 1
H31A H 0.6189 0.4842 0.8392 0.029 Uiso 0.694(11) 1 calc R . . C 1
C31B C 0.7291(12) 0.5211(8) 0.7923(5) 0.033(4) Uani 0.306(11) 1 d D . . C 2
H31B H 0.7824 0.5547 0.7765 0.039 Uiso 0.306(11) 1 calc DR . . C 2
C32 C 0.7254(3) 0.5761(2) 0.88875(18) 0.0296(8) Uani 1 1 d . . . . .
H32A H 0.7966 0.5806 0.9045 0.036 Uiso 0.694(11) 1 calc R . . C 1
H32B H 0.6919 0.5368 0.9215 0.036 Uiso 0.694(11) 1 calc R . . C 1
H32C H 0.8007 0.5836 0.8755 0.036 Uiso 0.306(11) 1 calc R . . C 2
H32D H 0.7251 0.5497 0.9346 0.036 Uiso 0.306(11) 1 calc R . . C 2
C33 C 0.6538(3) 0.6619(2) 0.88319(16) 0.0254(7) Uani 1 1 d . . . . .
C34 C 0.5793(3) 0.6894(3) 0.83599(18) 0.0334(8) Uani 1 1 d . . . . .
H34 H 0.5730 0.6545 0.8047 0.040 Uiso 1 1 calc R . . . .
C35 C 0.5127(3) 0.7671(3) 0.83306(19) 0.0362(9) Uani 1 1 d . . . . .
H35 H 0.4625 0.7849 0.7996 0.043 Uiso 1 1 calc R . . . .
C36 C 0.5191(3) 0.8190(2) 0.87872(17) 0.0271(7) Uani 1 1 d . . . . .
C37 C 0.5935(3) 0.7918(3) 0.92671(19) 0.0339(8) Uani 1 1 d . . . . .
H37 H 0.5985 0.8262 0.9585 0.041 Uiso 1 1 calc R . . . .
C38 C 0.6610(3) 0.7145(2) 0.92889(18) 0.0323(8) Uani 1 1 d . . . . .
H38 H 0.7125 0.6973 0.9617 0.039 Uiso 1 1 calc R . . . .
C39 C 0.4472(3) 0.9031(2) 0.87541(19) 0.0321(8) Uani 1 1 d . . . . .
H39A H 0.4907 0.9454 0.8830 0.039 Uiso 1 1 calc R . . . .
H39B H 0.4184 0.9198 0.8315 0.039 Uiso 1 1 calc R . . . .
C40 C 0.3413(3) 0.9453(2) 0.97121(19) 0.0311(8) Uani 1 1 d D . . . .
H40 H 0.3934 0.9806 0.9726 0.037 Uiso 0.748(9) 1 calc R . . A 3
H40A H 0.4007 0.9697 0.9806 0.037 Uiso 0.252(9) 1 calc R . . A 4
C65 C 0.0567(6) 0.6527(5) 1.0075(3) 0.085(2) Uani 1 1 d . . . . .
H65A H 0.0851 0.6464 1.0513 0.102 Uiso 1 1 calc R . . . .
H65B H 0.0898 0.6971 0.9798 0.102 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0976(3) 0.55722(16) 0.97633(12) 0.1261(9) Uani 1 1 d . . . . .
Cl2 Cl -0.08163(17) 0.68430(14) 1.01205(16) 0.1237(9) Uani 1 1 d . . . . .
Cu1A Cu 0.08601(15) 0.95443(11) 1.14192(8) 0.0277(3) Uani 0.748(9) 1 d . . . A
3
Cu1B Cu 0.0721(6) 0.9476(4) 1.1352(3) 0.064(2) Uani 0.252(9) 1 d . . . A 4
C16B C -0.0116(10) 0.9794(9) 1.2620(4) 0.060(10) Uiso 0.252(9) 1 d G . . A 4
H16B H -0.0070 1.0059 1.2988 0.072 Uiso 0.252(9) 1 calc R . . A 4
C17B C 0.1594(10) 1.0238(8) 1.2264(4) 0.043(6) Uiso 0.252(9) 1 d D . . A 4
H17C H 0.2208 0.9798 1.2417 0.052 Uiso 0.252(9) 1 calc R . . A 4
H17D H 0.1406 1.0615 1.2595 0.052 Uiso 0.252(9) 1 calc R . . A 4
C19B C 0.2489(9) 1.0095(7) 1.0616(5) 0.030(6) Uiso 0.252(9) 1 d . . . A 4
H19B H 0.3039 1.0433 1.0580 0.036 Uiso 0.252(9) 1 calc R . . A 4
C20B C 0.2455(9) 0.9597(8) 1.0105(5) 0.024(6) Uiso 0.252(9) 1 d D . . A 4
C21B C 0.1556(9) 0.9157(7) 1.0083(5) 0.049(11) Uiso 0.252(9) 1 d . . . A 4
H21B H 0.1512 0.8891 0.9716 0.058 Uiso 0.252(9) 1 calc R . . A 4
C22B C -0.0152(10) 0.8715(8) 1.0439(6) 0.050(6) Uiso 0.252(9) 1 d D . . A 4
H22C H 0.0041 0.8313 1.0127 0.060 Uiso 0.252(9) 1 calc R . . A 4
H22D H -0.0760 0.9150 1.0270 0.060 Uiso 0.252(9) 1 calc R . . A 4
C23B C -0.0468(11) 0.8261(8) 1.1106(6) 0.122(13) Uiso 0.252(9) 1 d D . . A 4
H23C H -0.1218 0.8147 1.1111 0.146 Uiso 0.252(9) 1 calc R . . A 4
H23D H 0.0028 0.7723 1.1213 0.146 Uiso 0.252(9) 1 calc R . . A 4
C24B C -0.1048(10) 0.8857(9) 1.2088(5) 0.069(11) Uiso 0.252(9) 1 d . . . A 4
H24B H -0.1598 0.8519 1.2124 0.083 Uiso 0.252(9) 1 calc DR . . A 4
C25B C -0.1014(11) 0.9354(10) 1.2600(5) 0.075(11) Uiso 0.252(9) 1 d D . . A 4
N6B N 0.0640(9) 0.9848(6) 1.2159(4) 0.051(8) Uiso 0.252(9) 1 d D . . A 4
N7B N 0.1821(8) 1.0114(5) 1.1124(4) 0.037(5) Uiso 0.252(9) 1 d D . . A 4
N8B N 0.0801(7) 0.9105(6) 1.0543(5) 0.037(8) Uiso 0.252(9) 1 d D . . A 4
N9B N -0.0380(8) 0.8837(7) 1.1581(4) 0.062(8) Uiso 0.252(9) 1 d D . . A 4
F7 F 0.6952(3) 0.8294(3) 1.06370(18) 0.0885(13) Uani 1 1 d D U . . .
F8 F 0.5262(2) 0.8975(2) 1.07150(16) 0.0660(9) Uani 1 1 d D U . . .
F9 F 0.5156(3) 0.8386(3) 1.17621(17) 0.0961(14) Uani 1 1 d D U . . .
F10 F 0.6860(4) 0.7741(2) 1.1684(2) 0.1015(14) Uani 1 1 d D U . . .
F11 F 0.5620(4) 0.7593(3) 1.0969(3) 0.1143(16) Uani 1 1 d D U . . .
F12 F 0.6514(2) 0.91102(15) 1.13964(13) 0.0433(6) Uani 1 1 d D U . . .
F19B F -0.3757(13) 1.008(2) 1.4869(15) 0.275(16) Uiso 0.32 1 d D U . D 13
F20B F -0.4840(19) 0.9030(9) 1.4977(11) 0.178(8) Uiso 0.32 1 d D U . D 13
F21B F -0.495(2) 0.9952(16) 1.5728(7) 0.206(10) Uiso 0.32 1 d D U . D 13
N1 N 0.7893(3) 0.3514(2) 0.55729(16) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.7651(3) 0.4524(2) 0.64213(17) 0.0342(7) Uani 1 1 d . . . . .
N3 N 0.5912(3) 0.3817(2) 0.69922(16) 0.0338(7) Uani 1 1 d . . . . .
N4 N 0.6128(3) 0.2833(2) 0.61329(16) 0.0343(7) Uani 1 1 d . . . . .
N5 N 0.7507(4) 0.2007(3) 0.4053(2) 0.0631(14) Uani 1 1 d . . . . .
N6A N 0.0823(4) 1.0002(3) 1.2202(2) 0.0317(12) Uani 0.748(9) 1 d D . . A 3
N7A N 0.2183(7) 1.0002(5) 1.1212(3) 0.0562(17) Uani 0.748(9) 1 d D . . A 3
N8A N 0.0934(5) 0.9057(3) 1.0656(4) 0.0322(17) Uani 0.748(9) 1 d D . . A 3
N9A N -0.0449(3) 0.9130(4) 1.16223(19) 0.0241(9) Uani 0.748(9) 1 d D . . A 3
N10 N -0.1891(4) 0.8817(3) 1.36246(19) 0.0517(10) Uani 1 1 d . . . B 3
N11A N 0.7426(4) 0.5417(3) 0.8286(3) 0.0295(14) Uani 0.694(11) 1 d D . . C 1
H11A H 0.7997 0.5510 0.8036 0.035 Uiso 0.694(11) 1 calc R . . C 1
N11B N 0.6909(9) 0.5184(7) 0.8486(5) 0.028(3) Uani 0.306(11) 1 d D . . C 2
H11B H 0.6456 0.4841 0.8641 0.034 Uiso 0.306(11) 1 calc R . . C 2
N12 N 0.3554(3) 0.9021(2) 0.92380(16) 0.0339(7) Uani 1 1 d . . . . .
H12 H 0.3075 0.8700 0.9200 0.041 Uiso 1 1 calc R . . . .
Ni1 Ni 0.68897(4) 0.36738(3) 0.62790(2) 0.02371(13) Uani 1 1 d . . . . .
P2 P 0.60446(9) 0.83508(7) 1.12011(6) 0.0399(3) Uani 1 1 d D U . . .
P4A P -0.2991(3) 0.98765(12) 1.59989(9) 0.1313(16) Uani 0.68 1 d D U . E 9
F19A F -0.3327(5) 0.9171(2) 1.56397(18) 0.177(4) Uani 0.68 1 d DG U . E 9
F20A F -0.4136(3) 1.0458(3) 1.5840(2) 0.142(3) Uani 0.68 1 d G U . E 9
F21A F -0.2655(4) 1.0582(2) 1.63568(17) 0.0984(19) Uani 0.68 1 d G U . E 9
F22A F -0.1845(4) 0.9295(3) 1.6157(2) 0.160(3) Uani 0.68 1 d G U . E 9
F23A F -0.3500(4) 0.9463(2) 1.66663(16) 0.123(2) Uani 0.68 1 d G U . E 9
F24A F -0.2481(4) 1.0290(2) 1.53298(16) 0.147(3) Uani 0.68 1 d DG U . E 9
P4B P -0.5000 1.0000 1.5000 0.112(3) Uiso 0.32 2 d DS TU P D 13
P4C P 0.0000 1.0000 1.5000 0.068(2) Uani 0.32 2 d DS TU P F 10
F19C F -0.0369(8) 1.0829(5) 1.5347(5) 0.077(3) Uiso 0.32 1 d DG U . F 10
F20C F 0.0881(9) 0.9626(6) 1.5551(5) 0.106(4) Uiso 0.32 1 d DG U . F 10
F21C F -0.0905(9) 0.9544(7) 1.5438(5) 0.207(11) Uiso 0.32 1 d DG U . F 10
C41 C 0.7933(3) 0.2784(2) 0.8304(2) 0.0353(9) Uani 1 1 d . . . . .
C42 C 0.7457(4) 0.2202(3) 0.8056(3) 0.0505(12) Uani 1 1 d . . . . .
H42 H 0.6875 0.1976 0.8290 0.061 Uiso 1 1 calc R . . . .
C43 C 0.7832(5) 0.1946(3) 0.7461(3) 0.0598(16) Uani 1 1 d . . . . .
H43 H 0.7492 0.1559 0.7288 0.072 Uiso 1 1 calc R . . . .
C44 C 0.8681(5) 0.2253(3) 0.7132(2) 0.0525(13) Uani 1 1 d . . . . .
H44 H 0.8928 0.2078 0.6729 0.063 Uiso 1 1 calc R . . . .
C45 C 0.9194(4) 0.2816(3) 0.7372(2) 0.0453(11) Uani 1 1 d . . . . .
H45 H 0.9797 0.3017 0.7141 0.054 Uiso 1 1 calc R . . . .
C46 C 0.8816(3) 0.3087(3) 0.7960(2) 0.0372(9) Uani 1 1 d . . . . .
C47 C 1.0185(4) 0.3935(3) 0.7914(3) 0.0491(11) Uani 1 1 d . . . . .
H47A H 1.0032 0.4157 0.7456 0.059 Uiso 1 1 calc R . . . .
H47B H 1.0799 0.3463 0.7926 0.059 Uiso 1 1 calc R . . . .
C48 C 1.0471(4) 0.4617(3) 0.8251(3) 0.0588(14) Uani 1 1 d . . . . .
H48A H 1.0495 0.4422 0.8723 0.071 Uiso 1 1 calc R . . . .
H48B H 1.1200 0.4733 0.8095 0.071 Uiso 1 1 calc R . . . .
C49 C 1.0160(3) 0.6053(3) 0.7796(2) 0.0436(10) Uani 1 1 d . . . . .
H49A H 1.0475 0.5920 0.7371 0.052 Uiso 1 1 calc R . . . .
H49B H 1.0746 0.6167 0.8048 0.052 Uiso 1 1 calc R . . . .
C50 C 0.9281(4) 0.6809(3) 0.7702(2) 0.0427(10) Uani 1 1 d . . . . .
H50A H 0.8896 0.6895 0.8120 0.051 Uiso 1 1 calc R . . . .
H50B H 0.9599 0.7316 0.7531 0.051 Uiso 1 1 calc R . . . .
C51 C 0.7784(4) 0.7415(3) 0.7059(2) 0.0413(10) Uani 1 1 d . . . . .
H51A H 0.8163 0.7897 0.6908 0.050 Uiso 1 1 calc R . . . .
H51B H 0.7276 0.7555 0.7423 0.050 Uiso 1 1 calc R . . . .
C52 C 0.7177(4) 0.7221(3) 0.6511(2) 0.0409(9) Uani 1 1 d . . . . .
H52A H 0.6842 0.7750 0.6250 0.049 Uiso 1 1 calc R . . . .
H52B H 0.7688 0.6898 0.6225 0.049 Uiso 1 1 calc R . . . .
C53 C 0.5806(3) 0.6458(2) 0.63326(18) 0.0315(8) Uani 1 1 d . . . . .
C54 C 0.6079(3) 0.6492(3) 0.56786(19) 0.0379(9) Uani 1 1 d . . . . .
H54 H 0.6671 0.6757 0.5501 0.045 Uiso 1 1 calc R . . . .
C55 C 0.5491(4) 0.6140(3) 0.52762(19) 0.0430(10) Uani 1 1 d . . . . .
H55 H 0.5694 0.6161 0.4830 0.052 Uiso 1 1 calc R . . . .
C56 C 0.4633(4) 0.5768(3) 0.5521(2) 0.0430(10) Uani 1 1 d . . . . .
H56 H 0.4240 0.5527 0.5247 0.052 Uiso 1 1 calc R . . . .
C57 C 0.4331(3) 0.5743(2) 0.61825(18) 0.0332(8) Uani 1 1 d . . . . .
H57 H 0.3727 0.5488 0.6353 0.040 Uiso 1 1 calc R . . . .
C58 C 0.4900(3) 0.6082(2) 0.65859(17) 0.0290(8) Uani 1 1 d . . . . .
C59 C 0.3688(3) 0.5762(3) 0.74741(19) 0.0330(8) Uani 1 1 d . . . . .
H59A H 0.3730 0.5182 0.7383 0.040 Uiso 1 1 calc R . . . .
H59B H 0.3055 0.6114 0.7254 0.040 Uiso 1 1 calc R . . . .
C60 C 0.3553(3) 0.5774(3) 0.81805(19) 0.0339(8) Uani 1 1 d . . . . .
H60A H 0.3749 0.6296 0.8286 0.041 Uiso 1 1 calc R . . . .
H60B H 0.2787 0.5759 0.8322 0.041 Uiso 1 1 calc R . . . .
C61 C 0.4078(3) 0.5036(3) 0.91882(19) 0.0376(9) Uani 1 1 d . . . . .
H61A H 0.3294 0.5110 0.9308 0.045 Uiso 1 1 calc R . . . .
H61B H 0.4381 0.5495 0.9328 0.045 Uiso 1 1 calc R . . . .
C62 C 0.4636(3) 0.4205(3) 0.95195(19) 0.0370(9) Uani 1 1 d . . . . .
H62A H 0.4374 0.4115 0.9977 0.044 Uiso 1 1 calc R . . . .
H62B H 0.4468 0.3748 0.9305 0.044 Uiso 1 1 calc R . . . .
C63 C 0.6374(4) 0.3384(3) 0.9734(2) 0.0455(11) Uani 1 1 d . . . . .
H63A H 0.5925 0.3097 1.0074 0.055 Uiso 1 1 calc R . . . .
H63B H 0.7041 0.3454 0.9933 0.055 Uiso 1 1 calc R . . . .
C64 C 0.6675(4) 0.2846(3) 0.9199(3) 0.0465(11) Uani 1 1 d . . . . .
H64A H 0.6834 0.2246 0.9385 0.056 Uiso 1 1 calc R . . . .
H64B H 0.6072 0.2927 0.8901 0.056 Uiso 1 1 calc R . . . .
O1 O 0.9248(2) 0.36503(18) 0.82394(14) 0.0366(6) Uani 1 1 d . . . . .
O2 O 0.9704(3) 0.5365(2) 0.8133(2) 0.0623(11) Uani 1 1 d . . . . .
O3 O 0.8557(2) 0.66691(18) 0.72618(15) 0.0392(7) Uani 1 1 d . . . . .
O4 O 0.6360(2) 0.67488(17) 0.67726(12) 0.0322(6) Uani 1 1 d . . . . .
O5 O 0.4653(2) 0.60717(16) 0.72353(12) 0.0288(5) Uani 1 1 d . . . . .
O6 O 0.4232(2) 0.50650(16) 0.85106(12) 0.0304(6) Uani 1 1 d . . . . .
O7 O 0.5782(2) 0.41950(17) 0.94879(12) 0.0319(6) Uani 1 1 d . . . . .
O8 O 0.7609(2) 0.31040(18) 0.88637(14) 0.0370(6) Uani 1 1 d . . . . .
F13A F -0.2164(13) 0.4792(8) 1.4180(6) 0.082(3) Uani 0.59(3) 1 d D U . G 7
F13B F -0.2448(12) 0.5084(13) 1.4236(8) 0.073(4) Uani 0.41(3) 1 d D U . G 8
F14A F -0.1152(9) 0.5674(6) 1.4457(4) 0.050(2) Uani 0.59(3) 1 d D U . G 7
F14B F -0.1453(15) 0.5984(17) 1.4516(6) 0.078(4) Uani 0.41(3) 1 d D U . G 8
F15A F -0.1337(13) 0.6422(7) 1.3442(6) 0.058(3) Uani 0.59(3) 1 d D U . G 7
F15B F -0.1235(17) 0.6532(15) 1.3478(11) 0.078(4) Uani 0.41(3) 1 d D U . G 8
F16A F -0.2260(15) 0.5486(9) 1.3165(6) 0.058(3) Uani 0.59(3) 1 d D U . G 7
F16B F -0.2318(19) 0.5701(17) 1.3176(9) 0.067(5) Uani 0.41(3) 1 d D U . G 8
F17A F -0.0656(9) 0.5051(6) 1.3567(7) 0.070(3) Uani 0.59(3) 1 d D U . G 7
F17B F -0.0760(11) 0.5157(14) 1.3759(8) 0.083(4) Uani 0.41(3) 1 d D U . G 8
F18A F -0.2830(11) 0.6198(10) 1.4009(7) 0.083(3) Uani 0.59(3) 1 d D U . G 7
F18B F -0.2897(12) 0.6464(13) 1.3977(10) 0.071(4) Uani 0.41(3) 1 d D U . G 8
P3A P -0.1738(6) 0.5598(4) 1.3814(3) 0.0458(13) Uani 0.59(3) 1 d D U . G 7
P3B P -0.1843(8) 0.5817(12) 1.3840(5) 0.067(3) Uani 0.41(3) 1 d D U . G 8
F1 F 0.2259(2) 0.77678(16) 0.89784(13) 0.0503(7) Uani 1 1 d D U . . .
F2 F 0.0771(2) 0.84316(16) 0.77460(13) 0.0488(6) Uani 1 1 d D U . . .
F3A F 0.2057(6) 0.7362(4) 0.7984(3) 0.0567(16) Uani 0.692(14) 1 d D U . H 5
F3B F 0.2504(13) 0.7633(9) 0.7936(6) 0.053(3) Uani 0.308(14) 1 d . U . H 6
F4A F 0.2351(7) 0.8688(5) 0.8056(4) 0.070(2) Uani 0.692(14) 1 d D U . H 5
F4B F 0.2022(14) 0.8929(9) 0.8223(8) 0.053(3) Uani 0.308(14) 1 d . U . H 6
F5A F 0.0880(7) 0.8858(4) 0.8722(4) 0.066(2) Uani 0.692(14) 1 d D U . H 5
F5B F 0.0653(11) 0.8520(13) 0.8831(7) 0.058(3) Uani 0.308(14) 1 d . U . H 6
F6A F 0.0606(6) 0.7547(5) 0.8658(2) 0.0561(17) Uani 0.692(14) 1 d D U . H 5
F6B F 0.1140(14) 0.7212(8) 0.8539(6) 0.056(3) Uani 0.308(14) 1 d . U . H 6
P1 P 0.15015(9) 0.81005(6) 0.83593(5) 0.0378(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C10 1.433(7) . ?
C1 N1 1.280(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(7) . ?
C2 N1 1.483(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N2 1.448(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.464(7) . ?
C4 N2 1.283(6) . ?
C5 C6 1.412(7) . ?
C5 C31A 1.426(7) . ?
C5 C31B 1.538(15) . ?
C6 H6 0.9500 . ?
C6 N3 1.282(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.495(7) . ?
C7 N3 1.474(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N4 1.464(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.437(7) . ?
C9 N4 1.301(6) . ?
C10 C11 1.402(6) . ?
C11 H11 0.9500 . ?
C11 N5 1.319(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.534(8) . ?
C12 N5 1.496(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(9) . ?
C14 N5 1.486(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16A H16A 0.9500 . ?
C16A C25A 1.422(9) . ?
C16A N6A 1.280(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.502(9) . ?
C17A N6A 1.485(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A N7A 1.491(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C17B 1.571(12) . ?
C18B N7B 1.574(10) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.419(8) . ?
C19A N7A 1.265(8) . ?
C20A C21A 1.440(7) . ?
C20A C40 1.404(6) . ?
C21A H21A 0.9500 . ?
C21A N8A 1.289(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.502(7) . ?
C22A N8A 1.466(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A N9A 1.477(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.416(9) . ?
C24A N9A 1.295(6) . ?
C25A C26 1.412(7) . ?
C26 H26 0.9500 . ?
C26 C25B 1.560(11) . ?
C26 N10 1.284(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(9) . ?
C29 N10 1.475(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.508(9) . ?
C27 N10 1.493(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31A H31A 0.9500 . ?
C31A N11A 1.301(8) . ?
C31B H31B 0.9500 . ?
C31B N11B 1.240(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33 1.522(5) . ?
C32 N11A 1.448(6) . ?
C32 N11B 1.493(12) . ?
C33 C34 1.374(5) . ?
C33 C38 1.402(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 C37 1.384(5) . ?
C36 C39 1.504(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 N12 1.484(5) . ?
C40 H40 0.9500 . ?
C40 H40A 0.9500 . ?
C40 C20B 1.417(10) . ?
C40 N12 1.293(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 Cl1 1.770(8) . ?
C65 Cl2 1.723(8) . ?
Cu1A N6A 1.902(6) . ?
Cu1A N7A 1.935(6) . ?
Cu1A N8A 1.885(6) . ?
Cu1A N9A 1.883(4) . ?
Cu1B N6B 1.876(4) . ?
Cu1B N7B 1.867(4) . ?
Cu1B N8B 1.877(4) . ?
Cu1B N9B 1.868(5) . ?
C16B H16B 0.9500 . ?
C16B C25B 1.446(4) . ?
C16B N6B 1.312(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B N6B 1.494(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.450(3) . ?
C19B N7B 1.312(3) . ?
C20B C21B 1.446(3) . ?
C21B H21B 0.9500 . ?
C21B N8B 1.310(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.537(4) . ?
C22B N8B 1.493(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B N9B 1.496(4) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.452(3) . ?
C24B N9B 1.310(3) . ?
F7 P2 1.588(3) . ?
F8 P2 1.580(3) . ?
F9 P2 1.566(4) . ?
F10 P2 1.590(4) . ?
F11 P2 1.586(3) . ?
F12 P2 1.584(2) . ?
F19B P4B 1.590(11) . ?
F20B P4B 1.574(13) . ?
F21B P4B 1.519(14) . ?
N1 Ni1 1.898(3) . ?
N2 Ni1 1.890(3) . ?
N3 Ni1 1.887(3) . ?
N4 Ni1 1.880(3) . ?
N11A H11A 0.8800 . ?
N11B H11B 0.8800 . ?
N12 H12 0.8800 . ?
P4A F19A 1.602(3) . ?
P4A F20A 1.602(3) . ?
P4A F21A 1.600(3) . ?
P4A F22A 1.601(3) . ?
P4A F23A 1.599(3) . ?
P4A F24A 1.603(3) . ?
P4B F19B 1.590(11) 2_478 ?
P4B F20B 1.574(13) 2_478 ?
P4B F21B 1.519(14) 2_478 ?
P4C F19C 1.622(7) . ?
P4C F19C 1.622(7) 2_578 ?
P4C F20C 1.622(7) . ?
P4C F20C 1.622(7) 2_578 ?
P4C F21C 1.623(7) 2_578 ?
P4C F21C 1.623(7) . ?
C41 C42 1.389(6) . ?
C41 C46 1.403(6) . ?
C41 O8 1.368(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.358(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(6) . ?
C46 O1 1.369(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.516(8) . ?
C47 O1 1.431(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 O2 1.419(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.505(6) . ?
C49 O2 1.420(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O3 1.405(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.520(6) . ?
C51 O3 1.446(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O4 1.421(5) . ?
C53 C54 1.385(5) . ?
C53 C58 1.419(6) . ?
C53 O4 1.377(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.361(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.408(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(5) . ?
C58 O5 1.373(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.481(5) . ?
C59 O5 1.424(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 O6 1.425(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.503(6) . ?
C61 O6 1.414(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 O7 1.432(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.520(7) . ?
C63 O7 1.440(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O8 1.419(5) . ?
F13A P3A 1.578(7) . ?
F13B P3B 1.621(11) . ?
F14A P3A 1.607(7) . ?
F14B P3B 1.605(10) . ?
F15A P3A 1.594(7) . ?
F15B P3B 1.578(12) . ?
F16A P3A 1.597(8) . ?
F16B P3B 1.598(11) . ?
F17A P3A 1.595(8) . ?
F17B P3B 1.599(11) . ?
F18A P3A 1.610(9) . ?
F18B P3B 1.585(11) . ?
F1 P1 1.624(3) . ?
F2 P1 1.595(3) . ?
F3A P1 1.583(5) . ?
F3B P1 1.639(12) . ?
F4A P1 1.594(6) . ?
F4B P1 1.586(14) . ?
F5A P1 1.614(5) . ?
F5B P1 1.549(13) . ?
F6A P1 1.600(5) . ?
F6B P1 1.582(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
C10 C1 H1 117.7 . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C10 124.5(4) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
N1 C2 H2A 110.3 . . ?
N1 C2 H2B 110.3 . . ?
N1 C2 C3 107.2(3) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N2 C3 C2 106.9(3) . . ?
N2 C3 H3A 110.3 . . ?
N2 C3 H3B 110.3 . . ?
C5 C4 H4 117.9 . . ?
N2 C4 H4 117.9 . . ?
N2 C4 C5 124.1(4) . . ?
C4 C5 C31B 95.2(6) . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 C31A 109.2(4) . . ?
C6 C5 C31B 142.3(6) . . ?
C31A C5 C4 128.4(5) . . ?
C5 C6 H6 117.9 . . ?
N3 C6 C5 124.2(4) . . ?
N3 C6 H6 117.9 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N3 C7 H7A 110.2 . . ?
N3 C7 H7B 110.2 . . ?
N3 C7 C8 107.7(3) . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N4 C8 C7 108.5(3) . . ?
N4 C8 H8A 110.0 . . ?
N4 C8 H8B 110.0 . . ?
C10 C9 H9 117.1 . . ?
N4 C9 H9 117.1 . . ?
N4 C9 C10 125.8(4) . . ?
C1 C10 C9 121.0(4) . . ?
C11 C10 C1 124.0(5) . . ?
C11 C10 C9 114.8(5) . . ?
C10 C11 H11 112.8 . . ?
N5 C11 C10 134.5(6) . . ?
N5 C11 H11 112.8 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N5 C12 H12A 109.0 . . ?
N5 C12 H12B 109.0 . . ?
N5 C12 C13 112.7(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N5 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
N5 C14 C15 110.2(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25A C16A H16A 116.9 . . ?
N6A C16A H16A 116.9 . . ?
N6A C16A C25A 126.2(6) . . ?
H17A C17A H17B 108.1 . . ?
C18A C17A H17A 109.6 . . ?
C18A C17A H17B 109.6 . . ?
N6A C17A H17A 109.6 . . ?
N6A C17A H17B 109.6 . . ?
N6A C17A C18A 110.2(5) . . ?
C17A C18A H18A 110.5 . . ?
C17A C18A H18B 110.5 . . ?
H18A C18A H18B 108.7 . . ?
N7A C18A C17A 105.9(6) . . ?
N7A C18A H18A 110.5 . . ?
N7A C18A H18B 110.5 . . ?
H18C C18B H18D 109.4 . . ?
C17B C18B H18C 111.6 . . ?
C17B C18B H18D 111.6 . . ?
C17B C18B N7B 100.7(7) . . ?
N7B C18B H18C 111.6 . . ?
N7B C18B H18D 111.6 . . ?
C20A C19A H19A 117.4 . . ?
N7A C19A H19A 117.4 . . ?
N7A C19A C20A 125.1(6) . . ?
C19A C20A C21A 123.7(5) . . ?
C40 C20A C19A 114.9(5) . . ?
C40 C20A C21A 121.4(5) . . ?
C20A C21A H21A 118.1 . . ?
N8A C21A C20A 123.8(6) . . ?
N8A C21A H21A 118.1 . . ?
H22A C22A H22B 108.4 . . ?
C23A C22A H22A 110.0 . . ?
C23A C22A H22B 110.0 . . ?
N8A C22A H22A 110.0 . . ?
N8A C22A H22B 110.0 . . ?
N8A C22A C23A 108.3(5) . . ?
C22A C23A H23A 110.2 . . ?
C22A C23A H23B 110.2 . . ?
H23A C23A H23B 108.5 . . ?
N9A C23A C22A 107.4(4) . . ?
N9A C23A H23A 110.2 . . ?
N9A C23A H23B 110.2 . . ?
C25A C24A H24A 117.5 . . ?
N9A C24A H24A 117.5 . . ?
N9A C24A C25A 124.9(5) . . ?
C24A C25A C16A 121.4(5) . . ?
C26 C25A C16A 113.9(5) . . ?
C26 C25A C24A 124.7(5) . . ?
C25A C26 H26 111.5 . . ?
N10 C26 C25A 137.1(5) . . ?
N10 C26 H26 111.5 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N10 C29 H29A 109.2 . . ?
N10 C29 H29B 109.2 . . ?
N10 C29 C30 112.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N10 C27 H27A 109.7 . . ?
N10 C27 H27B 109.7 . . ?
N10 C27 C28 109.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C31A H31A 117.6 . . ?
N11A C31A C5 124.8(6) . . ?
N11A C31A H31A 117.6 . . ?
C5 C31B H31B 121.7 . . ?
N11B C31B C5 116.5(14) . . ?
N11B C31B H31B 121.7 . . ?
H32A C32 H32B 107.7 . . ?
H32C C32 H32D 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C33 C32 H32C 108.8 . . ?
C33 C32 H32D 108.8 . . ?
N11A C32 H32A 108.8 . . ?
N11A C32 H32B 108.8 . . ?
N11A C32 C33 114.0(3) . . ?
N11B C32 H32C 108.8 . . ?
N11B C32 H32D 108.8 . . ?
N11B C32 C33 113.8(5) . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 C38 118.0(3) . . ?
C38 C33 C32 119.4(3) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C39 120.5(3) . . ?
C37 C36 C35 118.5(3) . . ?
C37 C36 C39 121.0(3) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C36 C39 H39A 109.2 . . ?
C36 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N12 C39 C36 112.0(3) . . ?
N12 C39 H39A 109.2 . . ?
N12 C39 H39B 109.2 . . ?
C20A C40 H40 115.1 . . ?
C20B C40 H40A 116.9 . . ?
N12 C40 C20A 129.9(4) . . ?
N12 C40 H40 115.1 . . ?
N12 C40 H40A 116.9 . . ?
N12 C40 C20B 126.2(6) . . ?
H65A C65 H65B 107.6 . . ?
Cl1 C65 H65A 108.7 . . ?
Cl1 C65 H65B 108.7 . . ?
Cl2 C65 H65A 108.7 . . ?
Cl2 C65 H65B 108.7 . . ?
Cl2 C65 Cl1 114.1(4) . . ?
N6A Cu1A N7A 85.3(3) . . ?
N8A Cu1A N6A 177.9(3) . . ?
N8A Cu1A N7A 94.4(2) . . ?
N9A Cu1A N6A 93.9(2) . . ?
N9A Cu1A N7A 178.3(3) . . ?
N9A Cu1A N8A 86.5(2) . . ?
N6B Cu1B N8B 179.9 . . ?
N7B Cu1B N6B 86.6 . . ?
N7B Cu1B N8B 93.3 . . ?
N7B Cu1B N9B 179.9 . . ?
N9B Cu1B N6B 93.3 . . ?
N9B Cu1B N8B 86.8 . . ?
C25B C16B H16B 118.2 . . ?
N6B C16B H16B 118.2 . . ?
N6B C16B C25B 123.5 . . ?
C18B C17B H17C 110.1 . . ?
C18B C17B H17D 110.1 . . ?
H17C C17B H17D 108.4 . . ?
N6B C17B C18B 107.9(5) . . ?
N6B C17B H17C 110.1 . . ?
N6B C17B H17D 110.1 . . ?
C20B C19B H19B 117.4 . . ?
N7B C19B H19B 117.4 . . ?
N7B C19B C20B 125.2 . . ?
C40 C20B C19B 116.5(6) . . ?
C40 C20B C21B 122.4(6) . . ?
C21B C20B C19B 120.2 . . ?
C20B C21B H21B 118.3 . . ?
N8B C21B C20B 123.5 . . ?
N8B C21B H21B 118.3 . . ?
H22C C22B H22D 108.7 . . ?
C23B C22B H22C 110.6 . . ?
C23B C22B H22D 110.6 . . ?
N8B C22B H22C 110.6 . . ?
N8B C22B H22D 110.6 . . ?
N8B C22B C23B 105.8 . . ?
C22B C23B H23C 110.5 . . ?
C22B C23B H23D 110.5 . . ?
H23C C23B H23D 108.7 . . ?
N9B C23B C22B 106.1 . . ?
N9B C23B H23C 110.5 . . ?
N9B C23B H23D 110.5 . . ?
C25B C24B H24B 117.4 . . ?
N9B C24B H24B 117.4 . . ?
N9B C24B C25B 125.1 . . ?
C16B C25B C26 91.5(7) . . ?
C16B C25B C24B 120.2 . . ?
C24B C25B C26 136.4(8) . . ?
C16B N6B Cu1B 128.6 . . ?
C16B N6B C17B 118.8 . . ?
C17B N6B Cu1B 112.5 . . ?
C18B N7B Cu1B 114.5(5) . . ?
C19B N7B C18B 118.3(5) . . ?
C19B N7B Cu1B 127.2 . . ?
C21B N8B Cu1B 128.6 . . ?
C21B N8B C22B 118.9 . . ?
C22B N8B Cu1B 112.5 . . ?
C23B N9B Cu1B 112.9 . . ?
C24B N9B Cu1B 127.4 . . ?
C24B N9B C23B 119.7 . . ?
C1 N1 C2 120.5(4) . . ?
C1 N1 Ni1 127.7(3) . . ?
C2 N1 Ni1 111.7(3) . . ?
C3 N2 Ni1 112.8(3) . . ?
C4 N2 C3 121.4(4) . . ?
C4 N2 Ni1 125.8(3) . . ?
C6 N3 C7 121.2(4) . . ?
C6 N3 Ni1 126.7(3) . . ?
C7 N3 Ni1 112.1(3) . . ?
C8 N4 Ni1 113.2(3) . . ?
C9 N4 C8 120.7(4) . . ?
C9 N4 Ni1 126.1(3) . . ?
C11 N5 C12 125.0(4) . . ?
C11 N5 C14 119.3(6) . . ?
C14 N5 C12 115.7(5) . . ?
C16A N6A C17A 122.5(6) . . ?
C16A N6A Cu1A 125.1(6) . . ?
C17A N6A Cu1A 112.4(4) . . ?
C18A N7A Cu1A 113.3(4) . . ?
C19A N7A C18A 119.5(7) . . ?
C19A N7A Cu1A 125.8(5) . . ?
C21A N8A C22A 120.0(6) . . ?
C21A N8A Cu1A 127.1(5) . . ?
C22A N8A Cu1A 112.6(3) . . ?
C23A N9A Cu1A 111.6(3) . . ?
C24A N9A C23A 121.6(5) . . ?
C24A N9A Cu1A 126.6(4) . . ?
C26 N10 C29 121.4(5) . . ?
C26 N10 C27 123.6(4) . . ?
C29 N10 C27 115.0(4) . . ?
C31A N11A C32 122.6(6) . . ?
C31A N11A H11A 118.7 . . ?
C32 N11A H11A 118.7 . . ?
C31B N11B C32 116.8(13) . . ?
C31B N11B H11B 121.6 . . ?
C32 N11B H11B 121.6 . . ?
C39 N12 H12 117.8 . . ?
C40 N12 C39 124.3(3) . . ?
C40 N12 H12 117.8 . . ?
N2 Ni1 N1 85.90(15) . . ?
N3 Ni1 N1 178.84(14) . . ?
N3 Ni1 N2 94.04(15) . . ?
N4 Ni1 N1 94.00(15) . . ?
N4 Ni1 N2 179.64(15) . . ?
N4 Ni1 N3 86.06(15) . . ?
F7 P2 F10 89.7(3) . . ?
F8 P2 F7 89.2(2) . . ?
F8 P2 F10 178.2(2) . . ?
F8 P2 F11 88.8(2) . . ?
F8 P2 F12 90.64(16) . . ?
F9 P2 F7 178.8(3) . . ?
F9 P2 F8 91.7(2) . . ?
F9 P2 F10 89.4(3) . . ?
F9 P2 F11 91.2(3) . . ?
F9 P2 F12 92.1(2) . . ?
F11 P2 F7 88.0(2) . . ?
F11 P2 F10 92.5(2) . . ?
F12 P2 F7 88.70(18) . . ?
F12 P2 F10 87.93(18) . . ?
F12 P2 F11 176.7(2) . . ?
F19A P4A F24A 89.9 . . ?
F20A P4A F19A 90.0 . . ?
F20A P4A F24A 90.0 . . ?
F21A P4A F19A 179.9 . . ?
F21A P4A F20A 90.0 . . ?
F21A P4A F22A 90.0 . . ?
F21A P4A F24A 90.0 . . ?
F22A P4A F19A 90.0 . . ?
F22A P4A F20A 180.0 . . ?
F22A P4A F24A 90.0 . . ?
F23A P4A F19A 90.0 . . ?
F23A P4A F20A 90.0 . . ?
F23A P4A F21A 90.1 . . ?
F23A P4A F22A 90.0 . . ?
F23A P4A F24A 179.9 . . ?
F19B P4B F19B 180.0 . 2_478 ?
F20B P4B F19B 95.7(11) 2_478 2_478 ?
F20B P4B F19B 95.7(11) . . ?
F20B P4B F19B 84.3(11) 2_478 . ?
F20B P4B F19B 84.3(11) . 2_478 ?
F20B P4B F20B 180(2) 2_478 . ?
F21B P4B F19B 86.3(11) 2_478 . ?
F21B P4B F19B 93.7(11) 2_478 2_478 ?
F21B P4B F19B 86.3(11) . 2_478 ?
F21B P4B F19B 93.7(11) . . ?
F21B P4B F20B 97.6(10) . . ?
F21B P4B F20B 82.4(10) . 2_478 ?
F21B P4B F20B 82.4(10) 2_478 . ?
F21B P4B F20B 97.6(10) 2_478 2_478 ?
F21B P4B F21B 179.998(13) . 2_478 ?
F19C P4C F19C 180.0(11) . 2_578 ?
F19C P4C F21C 90.0 2_578 2_578 ?
F19C P4C F21C 90.0(8) . 2_578 ?
F19C P4C F21C 90.0(8) 2_578 . ?
F19C P4C F21C 90.0 . . ?
F20C P4C F19C 90.0(7) 2_578 . ?
F20C P4C F19C 90.0 . . ?
F20C P4C F19C 90.0(7) . 2_578 ?
F20C P4C F19C 90.0 2_578 2_578 ?
F20C P4C F20C 180.0(14) . 2_578 ?
F20C P4C F21C 90.0 . . ?
F20C P4C F21C 90.0(10) . 2_578 ?
F20C P4C F21C 90.0(10) 2_578 . ?
F20C P4C F21C 90.0 2_578 2_578 ?
F21C P4C F21C 180.0(10) 2_578 . ?
C42 C41 C46 118.8(4) . . ?
O8 C41 C42 125.5(4) . . ?
O8 C41 C46 115.7(4) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C41 120.3(4) . . ?
O1 C46 C41 115.2(4) . . ?
O1 C46 C45 124.4(4) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
O1 C47 H47A 110.0 . . ?
O1 C47 H47B 110.0 . . ?
O1 C47 C48 108.5(4) . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
O2 C48 C47 111.3(4) . . ?
O2 C48 H48A 109.4 . . ?
O2 C48 H48B 109.4 . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
O2 C49 H49A 110.0 . . ?
O2 C49 H49B 110.0 . . ?
O2 C49 C50 108.6(4) . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O3 C50 C49 108.0(4) . . ?
O3 C50 H50A 110.1 . . ?
O3 C50 H50B 110.1 . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
O3 C51 H51A 110.4 . . ?
O3 C51 H51B 110.4 . . ?
O3 C51 C52 106.4(3) . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
O4 C52 C51 109.5(3) . . ?
O4 C52 H52A 109.8 . . ?
O4 C52 H52B 109.8 . . ?
C54 C53 C58 118.9(4) . . ?
O4 C53 C54 125.1(4) . . ?
O4 C53 C58 116.0(3) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.5(4) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(4) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 119.6(3) . . ?
O5 C58 C53 116.8(3) . . ?
O5 C58 C57 123.6(4) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
O5 C59 H59A 109.8 . . ?
O5 C59 H59B 109.8 . . ?
O5 C59 C60 109.6(3) . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
O6 C60 C59 109.3(3) . . ?
O6 C60 H60A 109.8 . . ?
O6 C60 H60B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
O6 C61 H61A 109.8 . . ?
O6 C61 H61B 109.8 . . ?
O6 C61 C62 109.3(3) . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
O7 C62 C61 109.4(3) . . ?
O7 C62 H62A 109.8 . . ?
O7 C62 H62B 109.8 . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
O7 C63 H63A 109.4 . . ?
O7 C63 H63B 109.4 . . ?
O7 C63 C64 111.2(4) . . ?
C63 C64 H64A 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
O8 C64 C63 106.9(4) . . ?
O8 C64 H64A 110.3 . . ?
O8 C64 H64B 110.3 . . ?
C46 O1 C47 116.2(3) . . ?
C48 O2 C49 113.2(4) . . ?
C50 O3 C51 111.9(3) . . ?
C53 O4 C52 116.2(3) . . ?
C58 O5 C59 116.4(3) . . ?
C61 O6 C60 110.6(3) . . ?
C62 O7 C63 112.1(3) . . ?
C41 O8 C64 116.7(3) . . ?
F13A P3A F14A 89.6(5) . . ?
F13A P3A F15A 178.6(8) . . ?
F13A P3A F16A 90.1(7) . . ?
F13A P3A F17A 91.9(6) . . ?
F13A P3A F18A 91.8(7) . . ?
F14A P3A F18A 92.7(7) . . ?
F15A P3A F14A 91.1(6) . . ?
F15A P3A F16A 89.2(7) . . ?
F15A P3A F17A 89.3(7) . . ?
F15A P3A F18A 87.0(8) . . ?
F16A P3A F14A 176.7(8) . . ?
F16A P3A F18A 90.6(8) . . ?
F17A P3A F14A 90.0(5) . . ?
F17A P3A F16A 86.7(8) . . ?
F17A P3A F18A 175.4(7) . . ?
F14B P3B F13B 88.6(9) . . ?
F15B P3B F13B 177.9(12) . . ?
F15B P3B F14B 89.3(11) . . ?
F15B P3B F16B 91.0(12) . . ?
F15B P3B F17B 88.8(12) . . ?
F15B P3B F18B 92.4(11) . . ?
F16B P3B F13B 91.2(11) . . ?
F16B P3B F14B 175.4(11) . . ?
F16B P3B F17B 94.0(10) . . ?
F17B P3B F13B 90.9(9) . . ?
F17B P3B F14B 90.6(8) . . ?
F18B P3B F13B 87.7(9) . . ?
F18B P3B F14B 85.1(9) . . ?
F18B P3B F16B 90.3(11) . . ?
F18B P3B F17B 175.5(10) . . ?
F1 P1 F3B 85.9(4) . . ?
F2 P1 F1 179.22(18) . . ?
F2 P1 F3B 93.5(4) . . ?
F2 P1 F5A 90.6(2) . . ?
F2 P1 F6A 88.6(2) . . ?
F3A P1 F1 93.0(2) . . ?
F3A P1 F2 86.8(2) . . ?
F3A P1 F4A 92.6(3) . . ?
F3A P1 F5A 177.1(3) . . ?
F3A P1 F6A 89.3(3) . . ?
F4A P1 F1 89.5(3) . . ?
F4A P1 F2 89.8(3) . . ?
F4A P1 F5A 88.7(4) . . ?
F4A P1 F6A 177.4(3) . . ?
F4B P1 F1 89.8(6) . . ?
F4B P1 F2 89.7(6) . . ?
F4B P1 F3B 89.4(7) . . ?
F5A P1 F1 89.6(3) . . ?
F5B P1 F1 86.9(6) . . ?
F5B P1 F2 93.6(6) . . ?
F5B P1 F3B 172.8(7) . . ?
F5B P1 F4B 89.4(7) . . ?
F5B P1 F6B 94.0(7) . . ?
F6A P1 F1 92.2(2) . . ?
F6A P1 F5A 89.3(3) . . ?
F6B P1 F1 83.1(4) . . ?
F6B P1 F2 97.4(4) . . ?
F6B P1 F3B 86.3(7) . . ?
F6B P1 F4B 171.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C10 C11 N5 -14.6(9) . . . . ?
C1 N1 Ni1 N2 -172.5(4) . . . . ?
C1 N1 Ni1 N4 7.1(4) . . . . ?
C2 C3 N2 C4 143.3(4) . . . . ?
C2 C3 N2 Ni1 -35.2(4) . . . . ?
C2 N1 Ni1 N2 10.1(3) . . . . ?
C2 N1 Ni1 N4 -170.2(3) . . . . ?
C3 C2 N1 C1 151.2(4) . . . . ?
C3 C2 N1 Ni1 -31.2(4) . . . . ?
C3 N2 Ni1 N1 14.9(3) . . . . ?
C3 N2 Ni1 N3 -166.2(3) . . . . ?
C4 C5 C6 N3 6.2(6) . . . . ?
C4 C5 C31A N11A -6.6(8) . . . . ?
C4 C5 C31B N11B -174.9(10) . . . . ?
C4 N2 Ni1 N1 -163.5(3) . . . . ?
C4 N2 Ni1 N3 15.3(3) . . . . ?
C5 C4 N2 C3 175.9(4) . . . . ?
C5 C4 N2 Ni1 -5.8(6) . . . . ?
C5 C6 N3 C7 -173.6(4) . . . . ?
C5 C6 N3 Ni1 9.6(6) . . . . ?
C5 C31A N11A C32 175.2(4) . . . . ?
C5 C31B N11B C32 -174.8(7) . . . . ?
C6 C5 C31A N11A 178.0(5) . . . . ?
C6 C5 C31B N11B 11.3(16) . . . . ?
C6 N3 Ni1 N2 -17.4(3) . . . . ?
C6 N3 Ni1 N4 162.9(3) . . . . ?
C7 C8 N4 C9 -155.1(4) . . . . ?
C7 C8 N4 Ni1 27.8(4) . . . . ?
C7 N3 Ni1 N2 165.5(3) . . . . ?
C7 N3 Ni1 N4 -14.2(3) . . . . ?
C8 C7 N3 C6 -145.0(4) . . . . ?
C8 C7 N3 Ni1 32.3(4) . . . . ?
C8 N4 Ni1 N1 170.8(3) . . . . ?
C8 N4 Ni1 N3 -8.1(3) . . . . ?
C9 C10 C11 N5 170.2(5) . . . . ?
C9 N4 Ni1 N1 -6.1(4) . . . . ?
C9 N4 Ni1 N3 175.0(4) . . . . ?
C10 C1 N1 C2 175.5(4) . . . . ?
C10 C1 N1 Ni1 -1.6(6) . . . . ?
C10 C9 N4 C8 -176.8(4) . . . . ?
C10 C9 N4 Ni1 -0.1(6) . . . . ?
C10 C11 N5 C12 -2.8(9) . . . . ?
C10 C11 N5 C14 179.4(5) . . . . ?
C13 C12 N5 C11 93.8(6) . . . . ?
C13 C12 N5 C14 -88.3(6) . . . . ?
C15 C14 N5 C11 80.3(7) . . . . ?
C15 C14 N5 C12 -97.8(7) . . . . ?
C16A C25A C26 N10 -174.8(6) . . . . ?
C17A C18A N7A C19A 161.6(9) . . . . ?
C17A C18A N7A Cu1A -31.3(9) . . . . ?
C18A C17A N6A C16A 147.2(7) . . . . ?
C18A C17A N6A Cu1A -30.5(8) . . . . ?
C18B C17B N6B Cu1B 37.6(6) . . . . ?
C18B C17B N6B C16B -143.4(6) . . . . ?
C19A C20A C21A N8A -3.9(12) . . . . ?
C19A C20A C40 N12 171.7(6) . . . . ?
C20A C19A N7A C18A 161.8(9) . . . . ?
C20A C19A N7A Cu1A -3.6(14) . . . . ?
C20A C21A N8A C22A -171.8(7) . . . . ?
C20A C21A N8A Cu1A 1.3(11) . . . . ?
C20A C40 N12 C39 -177.9(5) . . . . ?
C21A C20A C40 N12 -9.2(10) . . . . ?
C22A C23A N9A C24A -150.2(6) . . . . ?
C22A C23A N9A Cu1A 34.0(6) . . . . ?
C23A C22A N8A C21A -157.7(7) . . . . ?
C23A C22A N8A Cu1A 28.3(7) . . . . ?
C24A C25A C26 N10 4.1(10) . . . . ?
C25A C16A N6A C17A 173.2(6) . . . . ?
C25A C16A N6A Cu1A -9.4(8) . . . . ?
C25A C24A N9A C23A -176.3(5) . . . . ?
C25A C24A N9A Cu1A -1.2(8) . . . . ?
C25A C26 N10 C29 173.0(6) . . . . ?
C25A C26 N10 C27 -6.7(10) . . . . ?
C30 C29 N10 C26 -94.2(7) . . . . ?
C30 C29 N10 C27 85.5(7) . . . . ?
C28 C27 N10 C26 -81.2(6) . . . . ?
C28 C27 N10 C29 99.0(6) . . . . ?
C31A C5 C6 N3 -178.1(4) . . . . ?
C31B C5 C6 N3 178.8(8) . . . . ?
C32 C33 C34 C35 178.2(4) . . . . ?
C32 C33 C38 C37 -177.3(4) . . . . ?
C33 C32 N11A C31A -87.5(6) . . . . ?
C33 C32 N11B C31B 89.0(11) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C34 C33 C38 C37 0.8(6) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C34 C35 C36 C39 179.9(4) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C35 C36 C39 N12 102.8(4) . . . . ?
C36 C37 C38 C33 -1.2(6) . . . . ?
C36 C39 N12 C40 116.0(4) . . . . ?
C37 C36 C39 N12 -77.6(4) . . . . ?
C38 C33 C34 C35 0.2(6) . . . . ?
C39 C36 C37 C38 -178.9(4) . . . . ?
C40 C20A C21A N8A 177.2(7) . . . . ?
C40 C20B C21B N8B 161.4(9) . . . . ?
C17B C18B N7B Cu1B 34.2(11) . . . . ?
C17B C18B N7B C19B -146.7(5) . . . . ?
C19B C20B C21B N8B -7.4 . . . . ?
C20B C40 N12 C39 166.5(8) . . . . ?
C20B C19B N7B C18B -175.0(7) . . . . ?
C20B C19B N7B Cu1B 4.0 . . . . ?
C20B C21B N8B Cu1B -5.8 . . . . ?
C20B C21B N8B C22B 173.4 . . . . ?
C22B C23B N9B Cu1B -32.9 . . . . ?
C22B C23B N9B C24B 146.4 . . . . ?
C23B C22B N8B Cu1B -34.8 . . . . ?
C23B C22B N8B C21B 145.9 . . . . ?
C25B C16B N6B Cu1B 5.5 . . . . ?
C25B C16B N6B C17B -173.4 . . . . ?
C25B C24B N9B Cu1B -4.1 . . . . ?
C25B C24B N9B C23B 176.8 . . . . ?
N6B Cu1B N7B C18B -13.2(7) . . . . ?
N6B Cu1B N7B C19B 167.8 . . . . ?
N6B Cu1B N9B C23B -168.6 . . . . ?
N6B Cu1B N9B C24B 12.2 . . . . ?
N6B C16B C25B C26 156.0(8) . . . . ?
N6B C16B C25B C24B 7.4 . . . . ?
N7B C18B C17B N6B -43.1(10) . . . . ?
N7B Cu1B N6B C16B 166.9 . . . . ?
N7B Cu1B N6B C17B -14.2 . . . . ?
N7B Cu1B N8B C21B 13.3 . . . . ?
N7B Cu1B N8B C22B -165.9 . . . . ?
N7B C19B C20B C40 -161.0(9) . . . . ?
N7B C19B C20B C21B 8.3 . . . . ?
N8B Cu1B N7B C18B 166.7(7) . . . . ?
N8B Cu1B N7B C19B -12.3 . . . . ?
N8B Cu1B N9B C23B 11.5 . . . . ?
N8B Cu1B N9B C24B -167.7 . . . . ?
N8B C22B C23B N9B 41.7 . . . . ?
N9B Cu1B N6B C16B -13.1 . . . . ?
N9B Cu1B N6B C17B 165.8 . . . . ?
N9B Cu1B N8B C21B -166.7 . . . . ?
N9B Cu1B N8B C22B 14.1 . . . . ?
N9B C24B C25B C26 -139.0(10) . . . . ?
N9B C24B C25B C16B -8.2 . . . . ?
N1 C1 C10 C9 -7.3(7) . . . . ?
N1 C1 C10 C11 177.8(4) . . . . ?
N1 C2 C3 N2 41.7(5) . . . . ?
N2 C4 C5 C6 -8.2(6) . . . . ?
N2 C4 C5 C31A 176.9(4) . . . . ?
N2 C4 C5 C31B 176.3(5) . . . . ?
N3 C7 C8 N4 -37.6(5) . . . . ?
N4 C9 C10 C1 8.2(7) . . . . ?
N4 C9 C10 C11 -176.4(4) . . . . ?
N6A C16A C25A C24A -4.5(8) . . . . ?
N6A C16A C25A C26 174.4(5) . . . . ?
N6A C17A C18A N7A 38.6(10) . . . . ?
N6A Cu1A N9A C23A 166.7(4) . . . . ?
N6A Cu1A N9A C24A -8.8(5) . . . . ?
N7A C19A C20A C21A 5.2(14) . . . . ?
N7A C19A C20A C40 -175.8(8) . . . . ?
N7A Cu1A N8A C21A 0.2(8) . . . . ?
N7A Cu1A N8A C22A 173.7(6) . . . . ?
N8A C22A C23A N9A -39.2(7) . . . . ?
N8A Cu1A N9A C23A -15.4(4) . . . . ?
N8A Cu1A N9A C24A 169.1(6) . . . . ?
N9A C24A C25A C16A 10.2(8) . . . . ?
N9A C24A C25A C26 -168.6(5) . . . . ?
N9A Cu1A N8A C21A 178.7(7) . . . . ?
N9A Cu1A N8A C22A -7.7(5) . . . . ?
N11A C32 C33 C34 24.4(6) . . . . ?
N11A C32 C33 C38 -157.6(4) . . . . ?
N11B C32 C33 C34 -12.9(7) . . . . ?
N11B C32 C33 C38 165.1(6) . . . . ?
N12 C40 C20B C19B 179.2(4) . . . . ?
N12 C40 C20B C21B 10.1(10) . . . . ?
C41 C42 C43 C44 1.6(6) . . . . ?
C41 C46 O1 C47 176.9(3) . . . . ?
C42 C41 C46 C45 1.1(6) . . . . ?
C42 C41 C46 O1 -179.2(3) . . . . ?
C42 C41 O8 C64 -3.2(6) . . . . ?
C42 C43 C44 C45 0.2(7) . . . . ?
C43 C44 C45 C46 -1.3(6) . . . . ?
C44 C45 C46 C41 0.6(6) . . . . ?
C44 C45 C46 O1 -179.1(4) . . . . ?
C45 C46 O1 C47 -3.4(6) . . . . ?
C46 C41 C42 C43 -2.2(6) . . . . ?
C46 C41 O8 C64 176.2(3) . . . . ?
C47 C48 O2 C49 -117.5(5) . . . . ?
C48 C47 O1 C46 174.0(3) . . . . ?
C49 C50 O3 C51 -170.5(4) . . . . ?
C50 C49 O2 C48 -179.6(4) . . . . ?
C51 C52 O4 C53 -174.2(3) . . . . ?
C52 C51 O3 C50 171.2(4) . . . . ?
C53 C54 C55 C56 0.9(7) . . . . ?
C53 C58 O5 C59 174.6(3) . . . . ?
C54 C53 C58 C57 1.6(6) . . . . ?
C54 C53 C58 O5 -179.2(3) . . . . ?
C54 C53 O4 C52 9.2(6) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 -0.6(6) . . . . ?
C56 C57 C58 C53 -0.3(6) . . . . ?
C56 C57 C58 O5 -179.5(4) . . . . ?
C57 C58 O5 C59 -6.2(5) . . . . ?
C58 C53 C54 C55 -1.9(6) . . . . ?
C58 C53 O4 C52 -172.1(3) . . . . ?
C59 C60 O6 C61 -176.9(3) . . . . ?
C60 C59 O5 C58 178.7(3) . . . . ?
C61 C62 O7 C63 -173.6(3) . . . . ?
C62 C61 O6 C60 169.3(3) . . . . ?
C63 C64 O8 C41 -171.0(3) . . . . ?
C64 C63 O7 C62 90.6(4) . . . . ?
O1 C47 C48 O2 -71.2(5) . . . . ?
O2 C49 C50 O3 -68.6(5) . . . . ?
O3 C51 C52 O4 80.1(4) . . . . ?
O4 C53 C54 C55 176.8(4) . . . . ?
O4 C53 C58 C57 -177.2(3) . . . . ?
O4 C53 C58 O5 2.0(5) . . . . ?
O5 C59 C60 O6 -79.7(4) . . . . ?
O6 C61 C62 O7 74.8(4) . . . . ?
O7 C63 C64 O8 80.5(4) . . . . ?
O8 C41 C42 C43 177.2(4) . . . . ?
O8 C41 C46 C45 -178.4(3) . . . . ?
O8 C41 C46 O1 1.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
2 23 2 0.0917 2.0675 23.0150 2.0256 -0.5494 -0.7260 -0.4177
-2 -23 -1 0.0551 -2.0677 -23.0154 -1.0258 0.5591 0.7399 0.3879
-1 0 -29 0.1379 -0.9926 0.0182 -28.9936 -0.3289 -0.3714 0.8621
1 1 29 0.1283 0.9956 0.9829 28.9948 0.3001 0.3414 -0.8779
14 17 1 0.1121 14.0377 16.9505 1.0026 0.1803 -0.9524 -0.2608
-14 -16 1 0.0749 -14.0351 -15.9503 0.9982 -0.1897 0.9503 0.1854
0 -10 -28 0.1413 -0.0242 -9.9982 -28.0075 0.0164 -0.0908 0.9930
0 10 28 0.1352 0.0242 9.9982 28.0075 -0.0164 0.0908 -0.9930
10 3 -23 0.1659 10.0044 2.9654 -23.0053 0.1621 -0.7370 0.6653
17 -4 1 0.1266 16.9709 -4.0874 0.9726 0.9274 -0.4218 0.0791
-17 3 -5 0.1050 -16.9731 3.0881 -4.9731 -0.9374 0.3960 0.0560
16 14 1 0.0923 16.0266 13.9375 0.9963 0.3612 -0.9280 -0.2080

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

data_rx-para-nini
_database_code_depnum_ccdc_archive 'CCDC 1530072'
_audit_update_record             
;
2017-01-29 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_audit_creation_date             2015-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H58 N12 Ni2, 4(F6 P), C24 H32 O8, 0.5 (C2 H3 N), C H2 Cl2'
_chemical_formula_sum            'C66 H93.5 Cl2 F24 N12.5 Ni2 O8 P4'
_chemical_formula_weight         1958.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H100 N4 P4 F24 Ni2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   12.7226(4)
_cell_length_b                   16.6566(6)
_cell_length_c                   20.9375(6)
_cell_angle_alpha                76.752(3)
_cell_angle_beta                 87.027(3)
_cell_angle_gamma                81.031(3)
_cell_volume                     4265.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24515
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5020
_cell_measurement_theta_min      2.1220
_cell_oxdiff_angle_alpha         76.752(3)
_cell_oxdiff_angle_beta          87.027(3)
_cell_oxdiff_angle_gamma         81.031(3)
_cell_oxdiff_length_a            12.7226(4)
_cell_oxdiff_length_b            16.6566(6)
_cell_oxdiff_length_c            20.9375(6)
_cell_oxdiff_measurement_reflns_used 24515
_cell_oxdiff_volume              4265.5(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.5022
_exptl_crystal_size_mid          0.2952
_exptl_crystal_size_min          0.2037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89025
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313  125.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   34.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313   38.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   34.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313   38.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega -121.00    0.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313  -19.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5313 -125.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5313 -125.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   84.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  150.0000 109

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega   84.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 16 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 17 omega   36.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 18 omega  100.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 19 omega   36.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
 20 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega   29.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
 24 omega   80.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.0000   17.8353 98

#__ type_ start__ end____ width___ exp.time_
 25 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   34.0000 -116.3766 91

#__ type_ start__ end____ width___ exp.time_
 26 omega   36.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 28 omega   36.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
 29 omega   39.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 30 omega   59.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000    0.0000 119

#__ type_ start__ end____ width___ exp.time_
 31 omega   36.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
 32 omega  -69.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313   57.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 33 omega -113.00  -12.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313  -57.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 34 omega -117.00   -8.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313  -77.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
 35 omega -113.00  -12.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5313  -57.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 36 omega    8.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5313   77.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
 37 omega    8.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5313   77.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
 38 omega    4.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5313   88.0000  142.5464 29

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   71.0000  -15.4426 97

#__ type_ start__ end____ width___ exp.time_
 40 omega   82.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   64.0000 -165.5586 96

#__ type_ start__ end____ width___ exp.time_
 41 omega   83.00  143.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 42 omega   83.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   59.0000   73.6045 95
;
_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      -0.1174481000
_diffrn_orient_matrix_UB_12      0.0014251000
_diffrn_orient_matrix_UB_13      -0.0154380000
_diffrn_orient_matrix_UB_21      -0.0254963000
_diffrn_orient_matrix_UB_22      0.0910424000
_diffrn_orient_matrix_UB_23      0.0071715000
_diffrn_orient_matrix_UB_31      0.0242453000
_diffrn_orient_matrix_UB_32      0.0306652000
_diffrn_orient_matrix_UB_33      -0.0736600000
_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                12831
_reflns_number_total             15599
_reflns_odcompleteness_completeness 100.00
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         15599
_refine_ls_number_restraints     724
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.1061
_refine_ls_restrained_S_all      1.684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3443
_refine_ls_wR_factor_ref         0.3602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H4-H31B
 2 with sigma of 0.04
 Cl1-C65 \\sim Cl2-C65
 with sigma of 0.02
 F3B-F4B \\sim F4B-F5B \\sim F5B-F6B \\sim F6B-F3B
 with sigma of 0.02
 F19B-F20B \\sim F19B-F22B
 with sigma of 0.02
 C54-C55 \\sim C56-C55 \\sim C56-C57 \\sim C54-C53 \\sim C57-C58 \\sim C44-C45
\\sim C43-C44 \\sim C43-C42
 \\sim C42-C41 \\sim C45-C46
 with sigma of 0.02
 P4A-F22A \\sim P4A-F24A \\sim P4A-F21A \\sim P4A-F20A \\sim P4A-F23A \\sim
P4A-F19A
 with sigma of 0.02
 P4A-F22A \\sim P4A-F23A
 with sigma of 0.02
 P4B-F22B \\sim P4B-F20B \\sim P4B-F24B \\sim P4B-F21B \\sim P4B-F23B \\sim
P4B-F19B
 with sigma of 0.02
 C31A-C6 \\sim C31B-C4
 with sigma of 0.02
 Ni2B-N6B \\sim Ni2B-N7B \\sim Ni2B-N8B \\sim Ni2B-N9B \\sim Ni2A-N9A \\sim
Ni2A-N6A \\sim Ni2A-N7A ~
 Ni2A-N8A
 with sigma of 0.02
 N8B-C21B \\sim N8A-C21A \\sim N7A-C19A \\sim N7B-C19B \\sim N6A-C16A \\sim
N6B-C16B \\sim N9B-C24B ~
 N9A-C24A
 with sigma of 0.02
 C23B-C22B \\sim C23A-C22A \\sim C18B-C17B \\sim C18A-C17A
 with sigma of 0.02
 C21B-C20B \\sim C20B-C19B \\sim C20A-C19A \\sim C21A-C20A \\sim C25A-C16A
\\sim C25B-C16B \\sim C25A-
 C24A \\sim C25B-C24B
 with sigma of 0.02
 N7A-C18A \\sim N7B-C18B \\sim N6A-C17A \\sim N6B-C17B \\sim N9B-C23B \\sim
N8B-C22B \\sim N8A-C22A ~
 N9A-C23A
 with sigma of 0.02
 C26B-C25B \\sim C26A-C25A \\sim C40-C20A
 with sigma of 0.02
 N10A-C26A \\sim N10B-C26B \\sim N12-C40
 with sigma of 0.02
 N8B-C21B \\sim N7B-C19B \\sim N6B-C16B \\sim N9B-C24B
 with sigma of 0.02
 C21B-C19B \\sim C16B-C24B
 with sigma of 0.02
 C40-C20B \\sim C40-C20A
 with sigma of 0.02
 P1-F3B \\sim P1-F6B \\sim P1-F6A \\sim P1-F3A \\sim P1-F5B \\sim P1-F5A \\sim
P1-F4B \\sim P1-F4A
 with sigma of 0.02
 C23B-N8B \\sim C22B-N9B \\sim N6B-C18B \\sim N7B-C17B
 with sigma of 0.02
 N8B-N7B \\sim N9B-N6B
 with sigma of 0.02
 N8B-N9B \\sim N6B-N7B
 with sigma of 0.02
 N11B-C31B \\sim N11A-C31A
 with sigma of 0.02
3. Restrained planarity
 Ni2B, N6B, N7B, N8B, N9B
 with sigma of 0.1
 N10B, C16B, C25B, C26B, C27B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N10B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim C30B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C66) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C67) \\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4A, P1, P3, P4B, P2, F19A, F20A, F21A, F22A, F23A, F24A, F1, F2, F3A, F3B,
 F4A, F4B, F5A, F5B, F6A, F6B, F13, F14, F15, F16, F17, F18, F19B, F20B, F21B,
 F22B, F23B, F24B, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C66, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N11B)=Sof(H11B)=Sof(H32c)=Sof(H32d)=Sof(C31B)=Sof(H31B)=1-FVAR(1)
 Sof(N11A)=Sof(H11A)=Sof(C31A)=Sof(H31A)=Sof(H32a)=Sof(H32b)=FVAR(1)
 Sof(Ni2B)=Sof(N6B)=Sof(N7B)=Sof(N8B)=Sof(N9B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17c)=Sof(H17d)=Sof(C18B)=Sof(H18c)=Sof(H18d)=Sof(C19B)=Sof(H19B)=
 Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22c)=Sof(H22d)=Sof(C23B)=
 Sof(H23c)=Sof(H23d)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(C26B)=Sof(H26B)=
 Sof(N10B)=Sof(C27B)=Sof(H27a)=Sof(H27b)=Sof(C28B)=Sof(H28a)=Sof(H28b)=
 Sof(H28c)=Sof(C29B)=Sof(H29a)=Sof(H29b)=Sof(C30B)=Sof(H30a)=Sof(H30b)=
 Sof(H30c)=Sof(H40a)=1-FVAR(2)
 Sof(Ni2A)=Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(N9A)=Sof(N10A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17a)=Sof(H17b)=Sof(C18A)=Sof(H18a)=Sof(H18b)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22a)=Sof(H22b)=
 Sof(C23A)=Sof(H23a)=Sof(H23b)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=
 Sof(H26A)=Sof(C27A)=Sof(H27c)=Sof(H27d)=Sof(C28A)=Sof(H28d)=Sof(H28e)=
 Sof(H28f)=Sof(C29A)=Sof(H29c)=Sof(H29d)=Sof(C30A)=Sof(H30d)=Sof(H30e)=
 Sof(H30f)=Sof(H40)=FVAR(2)
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(3)
 Sof(P4B)=Sof(F19B)=Sof(F20B)=Sof(F21B)=Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(4)
 Sof(P4A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=FVAR(4)
 Fixed Sof: N13(0.5) C66(0.5) H66a(0.5) H66b(0.5) H66c(0.5) C67(0.5)
7.a Free rotating group:
 N13(C31B)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C7(H7a,H7b), C8(H8a,H8b), C12(H12a,H12b), C14(H14a,
 H14b), C17A(H17a,H17b), C17B(H17c,H17d), C18A(H18a,H18b), C18B(H18c,H18d),
 C22A(H22a,H22b), C22B(H22c,H22d), C23A(H23a,H23b), C23B(H23c,H23d), C27B(H27a,
 H27b), C29B(H29a,H29b), C27A(H27c,H27d), C29A(H29c,H29d), C32(H32a,H32b),
 C32(H32c,H32d), C39(H39a,H39b), C47(H47a,H47b), C48(H48a,H48b), C49(H49a,H49b),
  C50(H50a,H50b), C51(H51a,H51b), C52(H52a,H52b), C59(H59a,H59b), C60(H60a,
 H60b), C61(H61a,H61b), C62(H62a,H62b), C63(H63a,H63b), C64(H64a,H64b),
 C65(H65a,H65b)
7.c Me refined with riding coordinates:
 C28B(H28a,H28b,H28c), C30B(H30a,H30b,H30c)
7.d Aromatic/amide H refined with riding coordinates:
 N11A(H11A), N11B(H11B), N12(H12), C1(H1), C4(H4), C6(H6), C9(H9), C11(H11),
 C16A(H16A), C16B(H16B), C19A(H19A), C19B(H19B), C21A(H21A), C21B(H21B),
 C24A(H24A), C24B(H24B), C26A(H26A), C26B(H26B), C31A(H31A), C34(H34), C35(H35),
  C37(H37), C38(H38), C40(H40a), C40(H40), C42(H42), C43(H43), C44(H44),
 C45(H45), C54(H54), C55(H55), C56(H56), C57(H57), C31B(H31B)
7.e Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C28A(H28d,H28e,H28f), C30A(H30d,
 H30e,H30f), C66(H66a,H66b,H66c)
;
_atom_sites_solution_hydrogens   geom
_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 0.30644(5) 1.12241(4) 0.36438(3) 0.0510(2) Uani 1 1 d . . . . .
Ni2A Ni 0.90792(9) 0.55353(9) -0.11286(6) 0.0554(4) Uani 0.827(5) 1 d D . P A 1
Ni2B Ni 0.9305(6) 0.5756(4) -0.1026(3) 0.0578(16) Uiso 0.173(5) 1 d D . P A 2
P4A P 0.8644(5) 0.5078(2) -0.4191(3) 0.140(2) Uani 0.573(5) 1 d D U P B 5
F19A F 0.8436(13) 0.4547(7) -0.3486(5) 0.171(4) Uani 0.573(5) 1 d D U P B 5
F20A F 0.9855(10) 0.4749(6) -0.3999(6) 0.161(4) Uani 0.573(5) 1 d D U P B 5
F21A F 0.8941(13) 0.5625(8) -0.4874(7) 0.192(5) Uani 0.573(5) 1 d D U P B 5
F22A F 0.7421(10) 0.5469(6) -0.4365(7) 0.162(4) Uani 0.573(5) 1 d D U P B 5
F23A F 0.8559(13) 0.4287(6) -0.4490(6) 0.174(4) Uani 0.573(5) 1 d D U P B 5
F24A F 0.8754(12) 0.5858(6) -0.3884(7) 0.182(5) Uani 0.573(5) 1 d D U P B 5
N1 N 0.2078(3) 1.1380(2) 0.43005(18) 0.0568(8) Uani 1 1 d . . . . .
N2 N 0.2330(3) 1.0398(2) 0.35156(19) 0.0591(8) Uani 1 1 d . . . . .
N3 N 0.4048(3) 1.1085(2) 0.29768(17) 0.0597(8) Uani 1 1 d . . . . .
N4 N 0.3801(3) 1.2050(2) 0.37620(17) 0.0562(8) Uani 1 1 d . . . . .
N5 N 0.2427(5) 1.2863(3) 0.5764(2) 0.0841(13) Uani 1 1 d . . . . .
N6A N 0.9166(4) 0.5023(3) -0.1834(3) 0.0644(12) Uani 0.827(5) 1 d D . P A 1
N6B N 0.958(2) 0.5297(16) -0.1769(9) 0.083(8) Uiso 0.173(5) 1 d D . P A 2
N7A N 0.7774(5) 0.5148(3) -0.0936(2) 0.0652(13) Uani 0.827(5) 1 d D . P A 1
N7B N 0.8179(17) 0.5127(14) -0.0903(11) 0.063(8) Uiso 0.173(5) 1 d D . P A 2
N8A N 0.8984(4) 0.6050(4) -0.0421(3) 0.0596(11) Uani 0.827(5) 1 d D . P A 1
N8B N 0.904(2) 0.6226(17) -0.0299(11) 0.066(11) Uiso 0.173(5) 1 d D . P A 2
N9A N 1.0363(3) 0.5928(3) -0.1337(2) 0.0598(11) Uani 0.827(5) 1 d D . P A 1
N9B N 1.0464(16) 0.6358(16) -0.1161(12) 0.083(8) Uiso 0.173(5) 1 d D . P A 2
N10A N 1.1705(5) 0.6246(4) -0.3412(4) 0.0897(17) Uani 0.827(5) 1 d D . P A 1
N11A N 0.2568(4) 0.9511(3) 0.1719(2) 0.0586(14) Uani 0.777(13) 1 d D . P C 3
H11A H 0.1995 0.9422 0.1963 0.070 Uiso 0.777(13) 1 calc R . P C 3
N11B N 0.3110(12) 0.9723(9) 0.1525(7) 0.046(4) Uiso 0.223(13) 1 d D . P C 4
H11B H 0.3600 1.0045 0.1387 0.055 Uiso 0.223(13) 1 calc R . P C 4
N12 N 0.6426(4) 0.6010(3) 0.1004(2) 0.0749(11) Uani 1 1 d D . . . .
H12 H 0.6924 0.6300 0.1057 0.090 Uiso 1 1 calc R . . . .
C1 C 0.2097(4) 1.1834(3) 0.4725(2) 0.0605(10) Uani 1 1 d . . . . .
H1 H 0.1554 1.1818 0.5055 0.073 Uiso 1 1 calc R . . . .
C2 C 0.1169(4) 1.0926(3) 0.4306(3) 0.0670(11) Uani 1 1 d . . . . .
H2A H 0.0606 1.1272 0.4012 0.080 Uiso 1 1 calc R . . . .
H2B H 0.0865 1.0780 0.4755 0.080 Uiso 1 1 calc R . . . .
C3 C 0.1602(4) 1.0144(3) 0.4067(3) 0.0706(12) Uani 1 1 d . . . . .
H3A H 0.1986 0.9720 0.4422 0.085 Uiso 1 1 calc R . . . .
H3B H 0.1015 0.9905 0.3922 0.085 Uiso 1 1 calc R . . . .
C4 C 0.2391(4) 1.0078(3) 0.3003(3) 0.0700(12) Uani 1 1 d D . . . .
H4 H 0.1912 0.9702 0.2979 0.084 Uiso 1 1 calc DR . . . .
C5 C 0.3138(4) 1.0257(3) 0.2469(2) 0.0704(13) Uani 1 1 d . . . . .
C6 C 0.3953(4) 1.0707(3) 0.2512(2) 0.0620(10) Uani 1 1 d D . . . .
H6 H 0.4482 1.0740 0.2173 0.074 Uiso 1 1 calc R . . . .
C7 C 0.4984(4) 1.1468(3) 0.3001(2) 0.0683(11) Uani 1 1 d . . . . .
H7A H 0.5310 1.1610 0.2558 0.082 Uiso 1 1 calc R . . . .
H7B H 0.5515 1.1081 0.3296 0.082 Uiso 1 1 calc R . . . .
C8 C 0.4631(4) 1.2253(3) 0.3256(2) 0.0671(11) Uani 1 1 d . . . . .
H8A H 0.5239 1.2415 0.3449 0.081 Uiso 1 1 calc R . . . .
H8B H 0.4341 1.2720 0.2896 0.081 Uiso 1 1 calc R . . . .
C9 C 0.3660(4) 1.2448(3) 0.4220(2) 0.0634(10) Uani 1 1 d . . . . .
H9 H 0.4121 1.2845 0.4220 0.076 Uiso 1 1 calc R . . . .
C10 C 0.2875(4) 1.2350(3) 0.4729(2) 0.0658(11) Uani 1 1 d . . . . .
C11 C 0.2930(5) 1.2846(4) 0.5192(3) 0.0788(14) Uani 1 1 d . . . . .
H11 H 0.3416 1.3237 0.5072 0.095 Uiso 1 1 calc R . . . .
C12 C 0.1719(5) 1.2293(4) 0.6097(2) 0.0786(14) Uani 1 1 d . . . . .
H12A H 0.1822 1.2189 0.6577 0.094 Uiso 1 1 calc R . . . .
H12B H 0.1913 1.1754 0.5965 0.094 Uiso 1 1 calc R . . . .
C13 C 0.0555(6) 1.2614(5) 0.5951(3) 0.095(2) Uani 1 1 d . . . . .
H13A H 0.0328 1.3101 0.6140 0.142 Uiso 1 1 calc GR . . . .
H13B H 0.0127 1.2176 0.6144 0.142 Uiso 1 1 calc GR . . . .
H13C H 0.0459 1.2773 0.5475 0.142 Uiso 1 1 calc GR . . . .
C14 C 0.2643(8) 1.3521(5) 0.6088(3) 0.103(2) Uani 1 1 d . . . . .
H14A H 0.2063 1.3621 0.6407 0.124 Uiso 1 1 calc R . . . .
H14B H 0.2666 1.4048 0.5755 0.124 Uiso 1 1 calc R . . . .
C15 C 0.3685(8) 1.3263(5) 0.6436(4) 0.104(2) Uani 1 1 d . . . . .
H15A H 0.3664 1.2739 0.6761 0.156 Uiso 1 1 calc GR . . . .
H15B H 0.3810 1.3697 0.6657 0.156 Uiso 1 1 calc GR . . . .
H15C H 0.4261 1.3185 0.6116 0.156 Uiso 1 1 calc GR . . . .
C16A C 0.9768(5) 0.5164(3) -0.2340(3) 0.0647(13) Uani 0.827(5) 1 d D . P A 1
H16A H 0.9658 0.4910 -0.2689 0.078 Uiso 0.827(5) 1 calc R . P A 1
C16B C 1.033(2) 0.5471(19) -0.2198(14) 0.070(9) Uiso 0.173(5) 1 d D . P A 2
H16B H 1.0342 0.5237 -0.2572 0.084 Uiso 0.173(5) 1 calc R . P A 2
C17A C 0.8426(5) 0.4405(4) -0.1767(4) 0.0735(16) Uani 0.827(5) 1 d D . P A 1
H17A H 0.8739 0.3862 -0.1492 0.088 Uiso 0.827(5) 1 calc R . P A 1
H17B H 0.8263 0.4322 -0.2202 0.088 Uiso 0.827(5) 1 calc R . P A 1
C17B C 0.884(2) 0.476(2) -0.1898(11) 0.070(8) Uiso 0.173(5) 1 d D . P A 2
H17C H 0.9235 0.4284 -0.2059 0.084 Uiso 0.173(5) 1 calc R . P A 2
H17D H 0.8323 0.5080 -0.2234 0.084 Uiso 0.173(5) 1 calc R . P A 2
C18A C 0.7441(5) 0.4765(4) -0.1445(3) 0.0760(16) Uani 0.827(5) 1 d D . P A 1
H18A H 0.7002 0.5191 -0.1773 0.091 Uiso 0.827(5) 1 calc R . P A 1
H18B H 0.7012 0.4321 -0.1246 0.091 Uiso 0.827(5) 1 calc R . P A 1
C18B C 0.828(3) 0.4459(18) -0.1272(15) 0.093(10) Uiso 0.173(5) 1 d D . P A 2
H18C H 0.7566 0.4342 -0.1358 0.112 Uiso 0.173(5) 1 calc R . P A 2
H18D H 0.8689 0.3940 -0.1018 0.112 Uiso 0.173(5) 1 calc R . P A 2
C19A C 0.7158(7) 0.5220(5) -0.0445(3) 0.0632(17) Uani 0.827(5) 1 d D . P A 1
H19A H 0.6534 0.4962 -0.0399 0.076 Uiso 0.827(5) 1 calc R . P A 1
C19B C 0.744(4) 0.507(4) -0.046(2) 0.11(3) Uiso 0.173(5) 1 d D . P A 2
H19B H 0.6928 0.4719 -0.0461 0.130 Uiso 0.173(5) 1 calc R . P A 2
C20A C 0.7335(7) 0.5660(8) 0.0039(5) 0.064(4) Uani 0.827(5) 1 d D . P A 1
C20B C 0.737(4) 0.554(4) 0.005(3) 0.064(19) Uiso 0.173(5) 1 d D . P A 2
C21A C 0.8261(10) 0.6076(9) 0.0018(6) 0.074(5) Uani 0.827(5) 1 d D . P A 1
H21A H 0.8328 0.6378 0.0344 0.088 Uiso 0.827(5) 1 calc R . P A 1
C21B C 0.826(3) 0.599(3) 0.008(2) 0.036(9) Uiso 0.173(5) 1 d D . P A 2
H21B H 0.8265 0.6152 0.0482 0.043 Uiso 0.173(5) 1 calc R . P A 2
C22A C 0.9820(5) 0.6577(4) -0.0445(3) 0.0699(15) Uani 0.827(5) 1 d D . P A 1
H22A H 1.0009 0.6591 0.0005 0.084 Uiso 0.827(5) 1 calc R . P A 1
H22B H 0.9570 0.7154 -0.0686 0.084 Uiso 0.827(5) 1 calc R . P A 1
C22B C 0.998(3) 0.651(3) -0.0083(13) 0.113(15) Uiso 0.173(5) 1 d D . P A 2
H22C H 1.0444 0.6038 0.0191 0.135 Uiso 0.173(5) 1 calc R . P A 2
H22D H 0.9755 0.6937 0.0178 0.135 Uiso 0.173(5) 1 calc R . P A 2
C23A C 1.0769(5) 0.6200(4) -0.0791(3) 0.0723(15) Uani 0.827(5) 1 d D . P A 1
H23A H 1.1250 0.6618 -0.0958 0.087 Uiso 0.827(5) 1 calc R . P A 1
H23B H 1.1169 0.5719 -0.0486 0.087 Uiso 0.827(5) 1 calc R . P A 1
C23B C 1.056(4) 0.688(3) -0.0687(19) 0.14(2) Uiso 0.173(5) 1 d D . P A 2
H23C H 1.0248 0.7462 -0.0865 0.166 Uiso 0.173(5) 1 calc R . P A 2
H23D H 1.1323 0.6861 -0.0592 0.166 Uiso 0.173(5) 1 calc R . P A 2
C24A C 1.0898(4) 0.5970(4) -0.1892(3) 0.0654(14) Uani 0.827(5) 1 d D . P A 1
H24A H 1.1529 0.6219 -0.1942 0.078 Uiso 0.827(5) 1 calc R . P A 1
C24B C 1.113(3) 0.639(2) -0.1655(13) 0.085(9) Uiso 0.173(5) 1 d D . P A 2
H24B H 1.1670 0.6737 -0.1668 0.101 Uiso 0.173(5) 1 calc R . P A 2
C25A C 1.0586(5) 0.5664(3) -0.2426(3) 0.0635(13) Uani 0.827(5) 1 d D . P A 1
C25B C 1.1146(17) 0.5972(16) -0.2182(12) 0.088(12) Uiso 0.173(5) 1 d D . P A 2
C26A C 1.1015(6) 0.5801(4) -0.3073(4) 0.0808(18) Uani 0.827(5) 1 d D . P A 1
H26A H 1.0727 0.5487 -0.3329 0.097 Uiso 0.827(5) 1 calc R . P A 1
C26B C 1.20016(6) 0.61677(5) -0.26202(4) 0.101(11) Uiso 0.173(5) 1 d D U P A 2
H26B H 1.2424 0.6532 -0.2502 0.122 Uiso 0.173(5) 1 calc R . P A 2
N10B N 1.23028(7) 0.59285(5) -0.31591(4) 0.066(5) Uiso 0.173(5) 1 d DG U P A 2
C27B C 1.17844(7) 0.53827(5) -0.34582(4) 0.19(3) Uiso 0.173(5) 1 d G U P A 2
H27A H 1.1392 0.5026 -0.3114 0.226 Uiso 0.173(5) 1 calc R . P A 2
H27B H 1.2335 0.5013 -0.3650 0.226 Uiso 0.173(5) 1 calc R . P A 2
C28B C 1.10191(7) 0.58730(6) -0.39887(4) 0.23(4) Uiso 0.173(5) 1 d G U P A 2
H28A H 1.0690 0.5486 -0.4176 0.349 Uiso 0.173(5) 1 calc R . P A 2
H28B H 1.0465 0.6231 -0.3799 0.349 Uiso 0.173(5) 1 calc R . P A 2
H28C H 1.1407 0.6218 -0.4335 0.349 Uiso 0.173(5) 1 calc R . P A 2
C29B C 1.33017(8) 0.61805(5) -0.34772(5) 0.19(3) Uiso 0.173(5) 1 d G U P A 2
H29A H 1.3343 0.6759 -0.3447 0.226 Uiso 0.173(5) 1 calc R . P A 2
H29B H 1.3300 0.6169 -0.3948 0.226 Uiso 0.173(5) 1 calc R . P A 2
C30B C 1.42619(7) 0.56122(5) -0.31609(5) 0.23(4) Uiso 0.173(5) 1 d G U P A 2
H30A H 1.4909 0.5796 -0.3383 0.348 Uiso 0.173(5) 1 calc R . P A 2
H30B H 1.4273 0.5630 -0.2697 0.348 Uiso 0.173(5) 1 calc R . P A 2
H30C H 1.4230 0.5040 -0.3197 0.348 Uiso 0.173(5) 1 calc R . P A 2
C27A C 1.18541(8) 0.63127(6) -0.41131(4) 0.109(3) Uani 0.827(5) 1 d G . P A 1
H27C H 1.1586 0.5841 -0.4234 0.131 Uiso 0.827(5) 1 calc R . P A 1
H27D H 1.2624 0.6270 -0.4222 0.131 Uiso 0.827(5) 1 calc R . P A 1
C28A C 1.12878(8) 0.71210(6) -0.45101(4) 0.141(5) Uani 0.827(5) 1 d G . P A 1
H28D H 1.0562 0.7227 -0.4336 0.212 Uiso 0.827(5) 1 calc GR . P A 1
H28E H 1.1261 0.7083 -0.4969 0.212 Uiso 0.827(5) 1 calc GR . P A 1
H28F H 1.1672 0.7578 -0.4483 0.212 Uiso 0.827(5) 1 calc GR . P A 1
C29A C 1.23694(7) 0.66716(5) -0.30842(4) 0.105(3) Uani 0.827(5) 1 d G . P A 1
H29C H 1.1937 0.6899 -0.2741 0.126 Uiso 0.827(5) 1 calc R . P A 1
H29D H 1.2600 0.7146 -0.3409 0.126 Uiso 0.827(5) 1 calc R . P A 1
C30A C 1.33277(7) 0.61121(5) -0.27767(4) 0.125(4) Uani 0.827(5) 1 d G . P A 1
H30D H 1.3349 0.6133 -0.2314 0.187 Uiso 0.827(5) 1 calc GR . P A 1
H30E H 1.3970 0.6296 -0.3005 0.187 Uiso 0.827(5) 1 calc GR . P A 1
H30F H 1.3294 0.5539 -0.2809 0.187 Uiso 0.827(5) 1 calc GR . P A 1
C31A C 0.32227(4) 0.99467(4) 0.18835(3) 0.0517(15) Uani 0.777(13) 1 d DG . P C
3
H31A H 0.3804 1.0070 0.1593 0.062 Uiso 0.777(13) 1 calc R . P C 3
C32 C 0.27571(4) 0.91649(4) 0.11386(3) 0.0557(9) Uani 1 1 d G . . . .
H32A H 0.3090 0.9564 0.0793 0.067 Uiso 0.777(13) 1 calc R . P C 3
H32B H 0.2063 0.9107 0.0974 0.067 Uiso 0.777(13) 1 calc R . P C 3
H32C H 0.2770 0.9437 0.0666 0.067 Uiso 0.223(13) 1 calc R . P C 4
H32D H 0.2015 0.9081 0.1266 0.067 Uiso 0.223(13) 1 calc R . P C 4
C33 C 0.34624(4) 0.83240(4) 0.12499(3) 0.0535(8) Uani 1 1 d G . . . .
C34 C 0.41347(4) 0.80382(3) 0.17756(3) 0.0633(10) Uani 1 1 d G . . . .
H34 H 0.4141 0.8365 0.2092 0.076 Uiso 1 1 calc R . . . .
C35 C 0.48031(4) 0.72797(3) 0.18508(3) 0.0672(11) Uani 1 1 d G . . . .
H35 H 0.5270 0.7100 0.2212 0.081 Uiso 1 1 calc R . . . .
C36 C 0.47928(4) 0.67818(3) 0.14003(3) 0.0625(10) Uani 1 1 d G . . . .
C37 C 0.41076(4) 0.70847(4) 0.08582(3) 0.0645(10) Uani 1 1 d G . . . .
H37 H 0.4103 0.6763 0.0538 0.077 Uiso 1 1 calc R . . . .
C38 C 0.34524(4) 0.78316(4) 0.07877(3) 0.0619(10) Uani 1 1 d G . . . .
H38 H 0.2989 0.8019 0.0425 0.074 Uiso 1 1 calc R . . . .
C39 C 0.55220(5) 0.59558(3) 0.14820(3) 0.0713(12) Uani 1 1 d G . . . .
H39A H 0.5801 0.5789 0.1933 0.086 Uiso 1 1 calc R . . . .
H39B H 0.5112 0.5522 0.1419 0.086 Uiso 1 1 calc R . . . .
C40 C 0.65161(4) 0.56499(3) 0.05118(3) 0.0644(11) Uani 1 1 d DG . . . .
H40A H 0.5907 0.5416 0.0444 0.077 Uiso 0.173(5) 1 calc R . P A 2
H40 H 0.5963 0.5345 0.0468 0.077 Uiso 0.827(5) 1 calc R . P A 1
O1 O 0.07960(5) 1.12651(5) 0.16796(3) 0.0644(8) Uani 1 1 d G . . . .
O2 O 0.02934(5) 0.95744(5) 0.18754(3) 0.0931(14) Uani 1 1 d G . . . .
O3 O 0.14159(5) 0.82769(4) 0.28364(3) 0.0714(8) Uani 1 1 d G . . . .
O4 O 0.35751(5) 0.81805(4) 0.33566(3) 0.0666(8) Uani 1 1 d G . . . .
O5 O 0.52542(4) 0.88643(4) 0.28739(3) 0.0604(7) Uani 1 1 d G . . . .
O6 O 0.57146(4) 0.98606(4) 0.15376(3) 0.0600(7) Uani 1 1 d G . . . .
O7 O 0.42458(5) 1.07477(4) 0.04996(3) 0.0616(7) Uani 1 1 d G . . . .
O8 O 0.24488(5) 1.17941(4) 0.10655(3) 0.0600(7) Uani 1 1 d G . . . .
C41 C 0.21056(6) 1.21201(4) 0.15983(4) 0.0624(10) Uani 1 1 d DG U . . .
C42 C 0.25630(6) 1.27059(5) 0.18184(4) 0.0781(13) Uani 1 1 d DG U . . .
H42 H 0.3160 1.2921 0.1590 0.094 Uiso 1 1 calc R . . . .
C43 C 0.21503(6) 1.29838(5) 0.23765(4) 0.0894(16) Uani 1 1 d DG U . . .
H43 H 0.2472 1.3384 0.2525 0.107 Uiso 1 1 calc R . . . .
C44 C 0.12943(6) 1.26854(5) 0.27073(4) 0.0903(16) Uani 1 1 d DG U . . .
H44 H 0.1031 1.2870 0.3090 0.108 Uiso 1 1 calc R . . . .
C45 C 0.08020(6) 1.21126(5) 0.24890(4) 0.0790(13) Uani 1 1 d DG U . . .
H45 H 0.0196 1.1913 0.2717 0.095 Uiso 1 1 calc R . . . .
C46 C 0.12012(5) 1.18300(5) 0.19315(3) 0.0633(10) Uani 1 1 d DG U . . .
C47 C -0.01508(5) 1.09698(5) 0.20043(3) 0.0776(15) Uani 1 1 d G . . . .
H47A H -0.0746 1.1438 0.1962 0.093 Uiso 1 1 calc R . . . .
H47B H -0.0016 1.0736 0.2477 0.093 Uiso 1 1 calc R . . . .
C48 C -0.04291(5) 1.03238(5) 0.16971(4) 0.0918(19) Uani 1 1 d G . . . .
H48A H -0.1159 1.0215 0.1836 0.110 Uiso 1 1 calc R . . . .
H48B H -0.0418 1.0524 0.1214 0.110 Uiso 1 1 calc R . . . .
C49 C -0.01592(5) 0.88944(5) 0.22508(4) 0.0787(14) Uani 1 1 d G . . . .
H49A H -0.0733 0.8774 0.2001 0.094 Uiso 1 1 calc R . . . .
H49B H -0.0474 0.9034 0.2662 0.094 Uiso 1 1 calc R . . . .
C50 C 0.06780(5) 0.81443(4) 0.24104(4) 0.0765(13) Uani 1 1 d G . . . .
H50A H 0.0344 0.7648 0.2620 0.092 Uiso 1 1 calc R . . . .
H50B H 0.1045 0.8041 0.2002 0.092 Uiso 1 1 calc R . . . .
C51 C 0.21450(5) 0.75404(4) 0.30971(3) 0.0766(13) Uani 1 1 d G . . . .
H51A H 0.2636 0.7391 0.2746 0.092 Uiso 1 1 calc R . . . .
H51B H 0.1750 0.7068 0.3277 0.092 Uiso 1 1 calc R . . . .
C52 C 0.27614(6) 0.77101(4) 0.36283(3) 0.0826(16) Uani 1 1 d G . . . .
H52A H 0.2276 0.8021 0.3903 0.099 Uiso 1 1 calc R . . . .
H52B H 0.3080 0.7176 0.3912 0.099 Uiso 1 1 calc R . . . .
C53 C 0.41384(5) 0.84877(5) 0.37766(3) 0.0688(12) Uani 1 1 d DG U . . .
C54 C 0.38582(6) 0.84693(5) 0.44304(3) 0.0806(14) Uani 1 1 d DG U . . .
H54 H 0.3267 0.8211 0.4622 0.097 Uiso 1 1 calc R . . . .
C55 C 0.44493(6) 0.88319(6) 0.48082(3) 0.0870(15) Uani 1 1 d DG U . . .
H55 H 0.4248 0.8819 0.5253 0.104 Uiso 1 1 calc R . . . .
C56 C 0.53141(6) 0.92055(6) 0.45452(4) 0.0839(15) Uani 1 1 d DG U . . .
H56 H 0.5704 0.9451 0.4805 0.101 Uiso 1 1 calc R . . . .
C57 C 0.56071(5) 0.92187(5) 0.38978(3) 0.0723(12) Uani 1 1 d DG U . . .
H57 H 0.6212 0.9464 0.3714 0.087 Uiso 1 1 calc R . . . .
C58 C 0.50209(5) 0.88740(5) 0.35147(3) 0.0639(10) Uani 1 1 d DG U . . .
C59 C 0.62416(4) 0.91846(4) 0.26192(3) 0.0640(10) Uani 1 1 d G . . . .
H59A H 0.6857 0.8837 0.2867 0.077 Uiso 1 1 calc R . . . .
H59B H 0.6210 0.9764 0.2672 0.077 Uiso 1 1 calc R . . . .
C60 C 0.63711(4) 0.91642(4) 0.19123(3) 0.0632(10) Uani 1 1 d G . . . .
H60A H 0.7124 0.9182 0.1773 0.076 Uiso 1 1 calc R . . . .
H60B H 0.6168 0.8642 0.1841 0.076 Uiso 1 1 calc R . . . .
C61 C 0.58878(4) 0.99034(3) 0.08615(3) 0.0707(12) Uani 1 1 d G . . . .
H61A H 0.5582 0.9453 0.0733 0.085 Uiso 1 1 calc R . . . .
H61B H 0.6661 0.9831 0.0761 0.085 Uiso 1 1 calc R . . . .
C62 C 0.53695(5) 1.07343(4) 0.04870(3) 0.0698(12) Uani 1 1 d G . . . .
H62A H 0.5544 1.1181 0.0687 0.084 Uiso 1 1 calc R . . . .
H62B H 0.5638 1.0835 0.0028 0.084 Uiso 1 1 calc R . . . .
C63 C 0.36965(6) 1.15717(4) 0.02272(3) 0.0738(14) Uani 1 1 d G . . . .
H63A H 0.3049 1.1525 0.0004 0.089 Uiso 1 1 calc R . . . .
H63B H 0.4162 1.1876 -0.0105 0.089 Uiso 1 1 calc R . . . .
C64 C 0.33912(6) 1.20532(4) 0.07446(4) 0.0718(13) Uani 1 1 d G . . . .
H64A H 0.3971 1.1947 0.1065 0.086 Uiso 1 1 calc R . . . .
H64B H 0.3264 1.2658 0.0544 0.086 Uiso 1 1 calc R . . . .
P1 P 1.15925(6) 0.30664(5) -0.18509(4) 0.0663(3) Uani 1 1 d DG U . . .
F1 F 1.23622(6) 0.26198(5) -0.12372(4) 0.0798(8) Uani 1 1 d G U . . .
F2 F 1.08284(6) 0.35138(5) -0.24463(4) 0.0913(10) Uani 1 1 d G U . . .
F3A F 1.12306(6) 0.38244(4) -0.14879(4) 0.1023(16) Uani 0.892(6) 1 d DG U P D 7
F3B F 1.08597(6) 0.34457(4) -0.13181(4) 0.074(5) Uani 0.108(6) 1 d DG U P D 8
F4A F 1.06701(6) 0.25893(5) -0.14977(4) 0.0999(14) Uani 0.892(6) 1 d DG U P D 7
F4B F 1.11024(6) 0.22076(5) -0.15918(5) 0.075(5) Uani 0.108(6) 1 d DG U P D 8
F5A F 1.19755(7) 0.23540(5) -0.22312(5) 0.0775(10) Uani 0.892(6) 1 d DG U P D 7
F5B F 1.24290(7) 0.25942(5) -0.22790(5) 0.080(6) Uani 0.108(6) 1 d DG U P D 8
F6A F 1.25329(6) 0.35596(5) -0.21898(4) 0.0963(13) Uani 0.892(6) 1 d DG U P D 7
F6B F 1.22208(6) 0.38314(5) -0.19797(4) 0.085(6) Uani 0.108(6) 1 d DG U P D 8
P3 P 1.40003(6) 0.66794(5) -0.10578(5) 0.0881(5) Uani 1 1 d G U . . .
F13 F 1.31085(6) 0.66350(5) -0.04930(4) 0.1389(19) Uani 1 1 d G U . . .
F14 F 1.46572(6) 0.59512(6) -0.05461(5) 0.1249(16) Uani 1 1 d G U . . .
F15 F 1.48284(7) 0.67594(5) -0.16097(5) 0.169(3) Uani 1 1 d G U . . .
F16 F 1.32374(6) 0.73938(5) -0.14970(5) 0.182(3) Uani 1 1 d G U . . .
F17 F 1.34370(6) 0.60202(5) -0.13097(4) 0.1064(13) Uani 1 1 d G U . . .
F18 F 1.44751(6) 0.73153(6) -0.07393(6) 0.163(3) Uani 1 1 d G U . . .
P4B P 0.64406(6) 0.50391(7) -0.34704(5) 0.124(2) Uani 0.427(5) 1 d DG U P B 6
F19B F 0.54403(7) 0.56753(8) -0.36910(5) 0.152(4) Uani 0.427(5) 1 d DG U P B 6
F20B F 0.61510(6) 0.46732(7) -0.27821(5) 0.193(6) Uani 0.427(5) 1 d DG U P B 6
F21B F 0.75111(6) 0.44550(7) -0.33540(5) 0.166(5) Uani 0.427(5) 1 d DG U P B 6
F22B F 0.69676(7) 0.52179(8) -0.41821(5) 0.182(6) Uani 0.427(5) 1 d DG U P B 6
F23B F 0.61286(7) 0.42741(8) -0.36565(6) 0.186(6) Uani 0.427(5) 1 d DG U P B 6
F24B F 0.69626(6) 0.57234(7) -0.32883(4) 0.142(4) Uani 0.427(5) 1 d DG U P B 6
P2 P -0.18077(6) 1.05912(6) 0.38005(4) 0.0923(5) Uani 1 1 d G U . . .
F7 F -0.13130(6) 1.07660(6) 0.44347(4) 0.1156(15) Uani 1 1 d G U . . .
F8 F -0.08038(6) 0.99357(5) 0.37402(4) 0.153(2) Uani 1 1 d G U . . .
F9 F -0.23031(6) 1.04556(6) 0.31667(4) 0.1180(15) Uani 1 1 d G U . . .
F10 F -0.28227(6) 1.12959(6) 0.38467(4) 0.1154(14) Uani 1 1 d G U . . .
F11 F -0.24225(7) 0.99074(6) 0.42729(5) 0.1185(14) Uani 1 1 d G U . . .
F12 F -0.12113(6) 1.13066(5) 0.33472(4) 0.1218(16) Uani 1 1 d G U . . .
N13 N 0.4528(15) 0.6194(10) -0.4558(5) 0.163(7) Uiso 0.5 1 d . U P E -1
C31B C 0.2636(13) 0.9686(10) 0.2065(6) 0.045(4) Uiso 0.223(13) 1 d DG . P C 4
H31B H 0.2073 0.9374 0.2216 0.054 Uiso 0.223(13) 1 calc DR . P C 4
C66 C 0.5402(10) 0.4813(9) -0.4884(5) 0.117(5) Uani 0.5 1 d G U P E -1
H66A H 0.5712 0.4944 -0.5327 0.176 Uiso 0.5 1 calc GR . P E -1
H66B H 0.4860 0.4452 -0.4875 0.176 Uiso 0.5 1 calc GR . P E -1
H66C H 0.5961 0.4526 -0.4572 0.176 Uiso 0.5 1 calc GR . P E -1
C67 C 0.4916(10) 0.5580(9) -0.4703(5) 0.146(7) Uani 0.5 1 d G U P E -1
Cl1 Cl -0.07494(17) 1.17649(14) -0.00715(16) 0.1286(8) Uani 1 1 d D U . . .
Cl2 Cl 0.1080(2) 1.05346(16) -0.02672(13) 0.1233(7) Uani 1 1 d D U . . .
C65 C 0.0715(6) 1.1420(5) -0.0015(4) 0.110(2) Uani 1 1 d D U . . .
H65A H 0.1088 1.1862 -0.0287 0.131 Uiso 1 1 calc R . . . .
H65B H 0.0933 1.1337 0.0445 0.131 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
Ni1 N1 1.848(3) . ?
Ni1 N2 1.853(4) . ?
Ni1 N3 1.856(4) . ?
Ni1 N4 1.848(4) . ?
Ni2A N6A 1.859(6) . ?
Ni2A N7A 1.867(6) . ?
Ni2A N8A 1.864(8) . ?
Ni2A N9A 1.848(4) . ?
Ni2B N6B 1.879(14) . ?
Ni2B N7B 1.876(15) . ?
Ni2B N8B 1.857(15) . ?
Ni2B N9B 1.883(14) . ?
P4A F19A 1.570(11) . ?
P4A F20A 1.592(11) . ?
P4A F21A 1.572(11) . ?
P4A F22A 1.616(11) . ?
P4A F23A 1.603(10) . ?
P4A F24A 1.602(10) . ?
N1 C1 1.296(6) . ?
N1 C2 1.475(6) . ?
N2 C3 1.469(6) . ?
N2 C4 1.296(7) . ?
N3 C6 1.295(6) . ?
N3 C7 1.443(7) . ?
N4 C8 1.478(5) . ?
N4 C9 1.274(6) . ?
N5 C11 1.332(7) . ?
N5 C12 1.449(8) . ?
N5 C14 1.480(9) . ?
N6A C16A 1.273(7) . ?
N6A C17A 1.478(7) . ?
N6B C16B 1.297(16) . ?
N6B C17B 1.468(16) . ?
N7A C18A 1.470(8) . ?
N7A C19A 1.276(9) . ?
N7B C18B 1.480(16) . ?
N7B C19B 1.288(16) . ?
N8A C21A 1.270(10) . ?
N8A C22A 1.473(8) . ?
N8B C21B 1.291(15) . ?
N8B C22B 1.481(16) . ?
N9A C23A 1.466(8) . ?
N9A C24A 1.308(8) . ?
N9B C23B 1.478(16) . ?
N9B C24B 1.302(16) . ?
N10A C26A 1.312(8) . ?
N10A C27A 1.451(7) . ?
N10A C29A 1.469(8) . ?
N11A H11A 0.8800 . ?
N11A C31A 1.294(5) . ?
N11A C32 1.453(5) . ?
N11B H11B 0.8800 . ?
N11B C32 1.495(15) . ?
N11B C31B 1.245(15) . ?
N12 H12 0.8800 . ?
N12 C39 1.485(5) . ?
N12 C40 1.298(5) . ?
C1 H1 0.9500 . ?
C1 C10 1.410(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.514(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.438(8) . ?
C5 C6 1.388(8) . ?
C5 C31A 1.429(5) . ?
C5 C31B 1.625(15) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.423(7) . ?
C10 C11 1.420(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.500(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16A H16A 0.9500 . ?
C16A C25A 1.411(8) . ?
C16B H16B 0.9500 . ?
C16B C25B 1.436(15) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.499(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.480(18) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.425(10) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.453(15) . ?
C20A C21A 1.451(9) . ?
C20A C40 1.399(6) . ?
C20B C21B 1.453(15) . ?
C20B C40 1.430(16) . ?
C21A H21A 0.9500 . ?
C21B H21B 0.9500 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.502(9) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.486(18) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.429(8) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.437(15) . ?
C25A C26A 1.416(9) . ?
C25B C26B 1.416(16) . ?
C26A H26A 0.9500 . ?
C26B H26B 0.9500 . ?
C26B N10B 1.3009 . ?
N10B C27B 1.4644 . ?
N10B C29B 1.4783 . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C27B C28B 1.5157 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C30B 1.5043 . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.5065 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.4905 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31A 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33 1.5171 . ?
C33 C34 1.3785 . ?
C33 C38 1.4063 . ?
C34 H34 0.9500 . ?
C34 C35 1.3899 . ?
C35 H35 0.9500 . ?
C35 C36 1.3931 . ?
C36 C37 1.4163 . ?
C36 C39 1.5144 . ?
C37 H37 0.9500 . ?
C37 C38 1.3673 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9500 . ?
C40 H40 0.9500 . ?
O1 C46 1.3551 . ?
O1 C47 1.4497 . ?
O2 C48 1.4166 . ?
O2 C49 1.4073 . ?
O3 C50 1.4027 . ?
O3 C51 1.4332 . ?
O4 C52 1.4131 . ?
O4 C53 1.3909 . ?
O5 C58 1.3622 . ?
O5 C59 1.4684 . ?
O6 C60 1.4168 . ?
O6 C61 1.4085 . ?
O7 C62 1.4253 . ?
O7 C63 1.4425 . ?
O8 C41 1.3723 . ?
O8 C64 1.4213 . ?
C41 C42 1.3835 . ?
C41 C46 1.4070 . ?
C42 H42 0.9500 . ?
C42 C43 1.4014 . ?
C43 H43 0.9500 . ?
C43 C44 1.3585 . ?
C44 H44 0.9500 . ?
C44 C45 1.3883 . ?
C45 H45 0.9500 . ?
C45 C46 1.3992 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.4685 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.4959 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.4952 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.3912 . ?
C53 C58 1.4053 . ?
C54 H54 0.9500 . ?
C54 C55 1.4065 . ?
C55 H55 0.9500 . ?
C55 C56 1.3764 . ?
C56 H56 0.9500 . ?
C56 C57 1.3832 . ?
C57 H57 0.9500 . ?
C57 C58 1.3914 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.4883 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.4956 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.4917 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
P1 F1 1.6213 . ?
P1 F2 1.5901 . ?
P1 F3A 1.6143 . ?
P1 F3B 1.5951 . ?
P1 F4A 1.5770 . ?
P1 F4B 1.6176 . ?
P1 F5A 1.5786 . ?
P1 F5B 1.5868 . ?
P1 F6A 1.6003 . ?
P1 F6B 1.5726 . ?
P3 F13 1.5931 . ?
P3 F14 1.5807 . ?
P3 F15 1.5198 . ?
P3 F16 1.5603 . ?
P3 F17 1.5960 . ?
P3 F18 1.5800 . ?
P4B F19B 1.5401 . ?
P4B F20B 1.4820 . ?
P4B F21B 1.5406 . ?
P4B F22B 1.5855 . ?
P4B F23B 1.5279 . ?
P4B F24B 1.5320 . ?
P2 F7 1.6016 . ?
P2 F8 1.5656 . ?
P2 F9 1.5741 . ?
P2 F10 1.6190 . ?
P2 F11 1.6027 . ?
P2 F12 1.6079 . ?
N13 C67 1.1627 . ?
C31B H31B 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.4516 . ?
Cl1 C65 1.864(8) . ?
Cl2 C65 1.668(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

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
N1 Ni1 N2 86.99(17) . . ?
N1 Ni1 N3 179.07(16) . . ?
N1 Ni1 N4 93.54(17) . . ?
N2 Ni1 N3 93.46(18) . . ?
N4 Ni1 N2 179.38(16) . . ?
N4 Ni1 N3 86.02(18) . . ?
N6A Ni2A N7A 85.8(2) . . ?
N6A Ni2A N8A 179.7(2) . . ?
N8A Ni2A N7A 93.9(2) . . ?
N9A Ni2A N6A 93.4(2) . . ?
N9A Ni2A N7A 178.8(2) . . ?
N9A Ni2A N8A 86.9(2) . . ?
N6B Ni2B N9B 95.9(10) . . ?
N7B Ni2B N6B 82.5(10) . . ?
N7B Ni2B N9B 178.0(7) . . ?
N8B Ni2B N6B 179.0(7) . . ?
N8B Ni2B N7B 98.4(10) . . ?
N8B Ni2B N9B 83.3(10) . . ?
F19A P4A F20A 82.5(8) . . ?
F19A P4A F21A 175.2(8) . . ?
F19A P4A F22A 97.5(8) . . ?
F19A P4A F23A 89.5(7) . . ?
F19A P4A F24A 90.0(8) . . ?
F20A P4A F22A 175.9(7) . . ?
F20A P4A F23A 92.2(7) . . ?
F20A P4A F24A 86.5(7) . . ?
F21A P4A F20A 93.4(8) . . ?
F21A P4A F22A 86.4(8) . . ?
F21A P4A F23A 93.2(8) . . ?
F21A P4A F24A 87.2(8) . . ?
F23A P4A F22A 91.8(7) . . ?
F24A P4A F22A 89.4(7) . . ?
F24A P4A F23A 178.7(7) . . ?
C1 N1 Ni1 128.0(3) . . ?
C1 N1 C2 119.3(4) . . ?
C2 N1 Ni1 112.7(3) . . ?
C3 N2 Ni1 111.9(3) . . ?
C4 N2 Ni1 126.6(4) . . ?
C4 N2 C3 121.5(4) . . ?
C6 N3 Ni1 126.6(4) . . ?
C6 N3 C7 120.0(4) . . ?
C7 N3 Ni1 113.4(3) . . ?
C8 N4 Ni1 114.1(3) . . ?
C9 N4 Ni1 127.2(3) . . ?
C9 N4 C8 118.7(4) . . ?
C11 N5 C12 126.3(5) . . ?
C11 N5 C14 115.8(6) . . ?
C12 N5 C14 117.9(5) . . ?
C16A N6A Ni2A 126.6(5) . . ?
C16A N6A C17A 120.5(6) . . ?
C17A N6A Ni2A 112.8(4) . . ?
C16B N6B Ni2B 124(2) . . ?
C16B N6B C17B 118.0(19) . . ?
C17B N6B Ni2B 117.5(12) . . ?
C18A N7A Ni2A 113.0(4) . . ?
C19A N7A Ni2A 127.2(5) . . ?
C19A N7A C18A 119.7(6) . . ?
C18B N7B Ni2B 115.4(13) . . ?
C19B N7B Ni2B 129(2) . . ?
C19B N7B C18B 114(2) . . ?
C21A N8A Ni2A 129.5(8) . . ?
C21A N8A C22A 117.7(9) . . ?
C22A N8A Ni2A 112.4(4) . . ?
C21B N8B Ni2B 115(2) . . ?
C21B N8B C22B 125(2) . . ?
C22B N8B Ni2B 114.0(15) . . ?
C23A N9A Ni2A 112.1(4) . . ?
C24A N9A Ni2A 127.1(4) . . ?
C24A N9A C23A 120.8(5) . . ?
C23B N9B Ni2B 116.4(12) . . ?
C24B N9B Ni2B 126(2) . . ?
C24B N9B C23B 118(2) . . ?
C26A N10A C27A 121.2(7) . . ?
C26A N10A C29A 120.4(6) . . ?
C27A N10A C29A 118.3(4) . . ?
C31A N11A H11A 119.3 . . ?
C31A N11A C32 121.4(4) . . ?
C32 N11A H11A 119.3 . . ?
C32 N11B H11B 123.5 . . ?
C31B N11B H11B 123.5 . . ?
C31B N11B C32 112.9(13) . . ?
C39 N12 H12 118.5 . . ?
C40 N12 H12 118.5 . . ?
C40 N12 C39 123.1(3) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C10 124.1(4) . . ?
C10 C1 H1 118.0 . . ?
N1 C2 H2A 110.5 . . ?
N1 C2 H2B 110.5 . . ?
N1 C2 C3 106.3(4) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
N2 C3 C2 106.2(4) . . ?
N2 C3 H3A 110.5 . . ?
N2 C3 H3B 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
N2 C4 H4 117.9 . . ?
N2 C4 C5 124.1(5) . . ?
C5 C4 H4 117.9 . . ?
C4 C5 C31B 91.7(6) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 C31A 112.0(4) . . ?
C6 C5 C31B 147.0(7) . . ?
C31A C5 C4 126.8(5) . . ?
N3 C6 C5 125.1(4) . . ?
N3 C6 H6 117.4 . . ?
C5 C6 H6 117.4 . . ?
N3 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
N3 C7 C8 107.2(4) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
N4 C8 C7 106.3(4) . . ?
N4 C8 H8A 110.5 . . ?
N4 C8 H8B 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N4 C9 H9 117.1 . . ?
N4 C9 C10 125.8(5) . . ?
C10 C9 H9 117.1 . . ?
C1 C10 C9 120.4(4) . . ?
C1 C10 C11 125.6(5) . . ?
C11 C10 C9 113.9(5) . . ?
N5 C11 C10 131.8(6) . . ?
N5 C11 H11 114.1 . . ?
C10 C11 H11 114.1 . . ?
N5 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
N5 C12 C13 113.3(5) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
N5 C14 C15 110.3(6) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6A C16A H16A 117.2 . . ?
N6A C16A C25A 125.6(6) . . ?
C25A C16A H16A 117.2 . . ?
N6B C16B H16B 115.8 . . ?
N6B C16B C25B 128(2) . . ?
C25B C16B H16B 115.8 . . ?
N6A C17A H17A 110.7 . . ?
N6A C17A H17B 110.7 . . ?
N6A C17A C18A 105.4(5) . . ?
H17A C17A H17B 108.8 . . ?
C18A C17A H17A 110.7 . . ?
C18A C17A H17B 110.7 . . ?
N6B C17B H17C 110.2 . . ?
N6B C17B H17D 110.2 . . ?
N6B C17B C18B 107.4(13) . . ?
H17C C17B H17D 108.5 . . ?
C18B C17B H17C 110.2 . . ?
C18B C17B H17D 110.2 . . ?
N7A C18A C17A 107.9(5) . . ?
N7A C18A H18A 110.1 . . ?
N7A C18A H18B 110.1 . . ?
C17A C18A H18A 110.1 . . ?
C17A C18A H18B 110.1 . . ?
H18A C18A H18B 108.4 . . ?
N7B C18B C17B 106.9(12) . . ?
N7B C18B H18C 110.3 . . ?
N7B C18B H18D 110.3 . . ?
C17B C18B H18C 110.3 . . ?
C17B C18B H18D 110.3 . . ?
H18C C18B H18D 108.6 . . ?
N7A C19A H19A 117.6 . . ?
N7A C19A C20A 124.9(6) . . ?
C20A C19A H19A 117.6 . . ?
N7B C19B H19B 119.0 . . ?
N7B C19B C20B 122(3) . . ?
C20B C19B H19B 119.0 . . ?
C19A C20A C21A 122.2(7) . . ?
C40 C20A C19A 112.3(7) . . ?
C40 C20A C21A 125.5(8) . . ?
C19B C20B C21B 115.5(18) . . ?
C40 C20B C19B 128(2) . . ?
C40 C20B C21B 117(2) . . ?
N8A C21A C20A 122.2(11) . . ?
N8A C21A H21A 118.9 . . ?
C20A C21A H21A 118.9 . . ?
N8B C21B C20B 138(3) . . ?
N8B C21B H21B 111.0 . . ?
C20B C21B H21B 111.0 . . ?
N8A C22A H22A 110.3 . . ?
N8A C22A H22B 110.3 . . ?
N8A C22A C23A 107.1(6) . . ?
H22A C22A H22B 108.6 . . ?
C23A C22A H22A 110.3 . . ?
C23A C22A H22B 110.3 . . ?
N8B C22B H22C 110.4 . . ?
N8B C22B H22D 110.4 . . ?
N8B C22B C23B 106.7(15) . . ?
H22C C22B H22D 108.6 . . ?
C23B C22B H22C 110.4 . . ?
C23B C22B H22D 110.4 . . ?
N9A C23A C22A 107.0(5) . . ?
N9A C23A H23A 110.3 . . ?
N9A C23A H23B 110.3 . . ?
C22A C23A H23A 110.3 . . ?
C22A C23A H23B 110.3 . . ?
H23A C23A H23B 108.6 . . ?
N9B C23B C22B 106.1(15) . . ?
N9B C23B H23C 110.5 . . ?
N9B C23B H23D 110.5 . . ?
C22B C23B H23C 110.5 . . ?
C22B C23B H23D 110.5 . . ?
H23C C23B H23D 108.7 . . ?
N9A C24A H24A 118.2 . . ?
N9A C24A C25A 123.7(5) . . ?
C25A C24A H24A 118.2 . . ?
N9B C24B H24B 116.6 . . ?
N9B C24B C25B 127(3) . . ?
C25B C24B H24B 116.6 . . ?
C16A C25A C24A 120.4(6) . . ?
C16A C25A C26A 112.5(6) . . ?
C26A C25A C24A 127.1(6) . . ?
C16B C25B C24B 118.9(19) . . ?
C26B C25B C16B 131.3(19) . . ?
C26B C25B C24B 109.7(16) . . ?
N10A C26A C25A 136.9(8) . . ?
N10A C26A H26A 111.6 . . ?
C25A C26A H26A 111.6 . . ?
C25B C26B H26B 114.8 . . ?
N10B C26B C25B 130.4(12) . . ?
N10B C26B H26B 114.8 . . ?
C26B N10B C27B 126.1 . . ?
C26B N10B C29B 117.3 . . ?
C27B N10B C29B 116.5 . . ?
N10B C27B H27A 109.2 . . ?
N10B C27B H27B 109.2 . . ?
N10B C27B C28B 112.0 . . ?
H27A C27B H27B 107.9 . . ?
C28B C27B H27A 109.2 . . ?
C28B C27B H27B 109.2 . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
N10B C29B H29A 109.3 . . ?
N10B C29B H29B 109.3 . . ?
N10B C29B C30B 111.5 . . ?
H29A C29B H29B 108.0 . . ?
C30B C29B H29A 109.3 . . ?
C30B C29B H29B 109.3 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
N10A C27A H27C 109.1 . . ?
N10A C27A H27D 109.1 . . ?
N10A C27A C28A 112.4(3) . . ?
H27C C27A H27D 107.9 . . ?
C28A C27A H27C 109.1 . . ?
C28A C27A H27D 109.1 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N10A C29A H29C 109.0 . . ?
N10A C29A H29D 109.0 . . ?
N10A C29A C30A 112.9(3) . . ?
H29C C29A H29D 107.8 . . ?
C30A C29A H29C 109.0 . . ?
C30A C29A H29D 109.0 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
N11A C31A C5 125.0(3) . . ?
N11A C31A H31A 117.5 . . ?
C5 C31A H31A 117.5 . . ?
N11A C32 H32A 108.6 . . ?
N11A C32 H32B 108.6 . . ?
N11A C32 C33 114.46(19) . . ?
N11B C32 H32C 109.2 . . ?
N11B C32 H32D 109.2 . . ?
N11B C32 C33 111.9(5) . . ?
H32A C32 H32B 107.6 . . ?
H32C C32 H32D 107.9 . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C33 C32 H32C 109.2 . . ?
C33 C32 H32D 109.2 . . ?
C34 C33 C32 122.4 . . ?
C34 C33 C38 119.0 . . ?
C38 C33 C32 118.6 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 118.0 . . ?
C35 C36 C39 120.5 . . ?
C37 C36 C39 121.5 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3 . . ?
C37 C38 H38 119.9 . . ?
N12 C39 C36 111.35(17) . . ?
N12 C39 H39A 109.4 . . ?
N12 C39 H39B 109.4 . . ?
C36 C39 H39A 109.4 . . ?
C36 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N12 C40 C20A 127.4(5) . . ?
N12 C40 C20B 131.2(16) . . ?
N12 C40 H40A 114.4 . . ?
N12 C40 H40 116.3 . . ?
C20A C40 H40 116.3 . . ?
C20B C40 H40A 114.4 . . ?
C46 O1 C47 116.3 . . ?
C49 O2 C48 114.7 . . ?
C50 O3 C51 113.0 . . ?
C53 O4 C52 118.2 . . ?
C58 O5 C59 114.9 . . ?
C61 O6 C60 110.6 . . ?
C62 O7 C63 111.5 . . ?
C41 O8 C64 116.0 . . ?
O8 C41 C42 125.5 . . ?
O8 C41 C46 115.6 . . ?
C42 C41 C46 118.9 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8 . . ?
C46 C45 H45 120.1 . . ?
O1 C46 C41 115.1 . . ?
O1 C46 C45 124.9 . . ?
C45 C46 C41 120.0 . . ?
O1 C47 H47A 110.0 . . ?
O1 C47 H47B 110.0 . . ?
O1 C47 C48 108.6 . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
O2 C48 C47 111.0 . . ?
O2 C48 H48A 109.4 . . ?
O2 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
O2 C49 H49A 109.7 . . ?
O2 C49 H49B 109.7 . . ?
O2 C49 C50 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
O3 C50 C49 109.6 . . ?
O3 C50 H50A 109.8 . . ?
O3 C50 H50B 109.8 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
O3 C51 H51A 110.0 . . ?
O3 C51 H51B 110.0 . . ?
O3 C51 C52 108.4 . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
O4 C52 C51 110.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
O4 C53 C54 124.3 . . ?
O4 C53 C58 117.7 . . ?
C54 C53 C58 117.9 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.1 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.3 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.1 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.3 . . ?
C58 C57 H57 119.8 . . ?
O5 C58 C53 114.8 . . ?
O5 C58 C57 123.9 . . ?
C57 C58 C53 121.2 . . ?
O5 C59 H59A 109.9 . . ?
O5 C59 H59B 109.9 . . ?
O5 C59 C60 108.9 . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
O6 C60 C59 109.1 . . ?
O6 C60 H60A 109.9 . . ?
O6 C60 H60B 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
O6 C61 H61A 109.9 . . ?
O6 C61 H61B 109.9 . . ?
O6 C61 C62 108.9 . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
O7 C62 C61 109.3 . . ?
O7 C62 H62A 109.8 . . ?
O7 C62 H62B 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
O7 C63 H63A 109.3 . . ?
O7 C63 H63B 109.3 . . ?
O7 C63 C64 111.6 . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
O8 C64 C63 108.1 . . ?
O8 C64 H64A 110.1 . . ?
O8 C64 H64B 110.1 . . ?
C63 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
F2 P1 F1 179.1 . . ?
F2 P1 F3A 91.0 . . ?
F2 P1 F3B 94.6 . . ?
F2 P1 F4B 100.7 . . ?
F2 P1 F6A 91.1 . . ?
F3A P1 F1 88.2 . . ?
F3B P1 F1 84.6 . . ?
F3B P1 F4B 88.2 . . ?
F4A P1 F1 89.9 . . ?
F4A P1 F2 89.9 . . ?
F4A P1 F3A 91.4 . . ?
F4A P1 F5A 91.1 . . ?
F4A P1 F6A 178.3 . . ?
F4B P1 F1 79.5 . . ?
F5A P1 F1 92.7 . . ?
F5A P1 F2 88.1 . . ?
F5A P1 F3A 177.3 . . ?
F5A P1 F6A 90.2 . . ?
F5B P1 F1 86.0 . . ?
F5B P1 F2 94.8 . . ?
F5B P1 F3B 170.4 . . ?
F5B P1 F4B 88.5 . . ?
F6A P1 F1 89.1 . . ?
F6A P1 F3A 87.2 . . ?
F6B P1 F1 88.9 . . ?
F6B P1 F2 90.9 . . ?
F6B P1 F3B 90.0 . . ?
F6B P1 F4B 168.4 . . ?
F6B P1 F5B 91.4 . . ?
F13 P3 F17 86.1 . . ?
F14 P3 F13 84.2 . . ?
F14 P3 F17 90.6 . . ?
F15 P3 F13 177.5 . . ?
F15 P3 F14 98.1 . . ?
F15 P3 F16 89.1 . . ?
F15 P3 F17 94.7 . . ?
F15 P3 F18 91.6 . . ?
F16 P3 F13 88.6 . . ?
F16 P3 F14 172.8 . . ?
F16 P3 F17 88.7 . . ?
F16 P3 F18 92.1 . . ?
F18 P3 F13 87.6 . . ?
F18 P3 F14 87.8 . . ?
F18 P3 F17 173.7 . . ?
F19B P4B F21B 171.3 . . ?
F19B P4B F22B 92.6 . . ?
F20B P4B F19B 101.5 . . ?
F20B P4B F21B 87.2 . . ?
F20B P4B F22B 165.2 . . ?
F20B P4B F23B 87.9 . . ?
F20B P4B F24B 93.9 . . ?
F21B P4B F22B 78.8 . . ?
F23B P4B F19B 99.8 . . ?
F23B P4B F21B 80.8 . . ?
F23B P4B F22B 85.0 . . ?
F23B P4B F24B 169.5 . . ?
F24B P4B F19B 90.0 . . ?
F24B P4B F21B 88.9 . . ?
F24B P4B F22B 90.8 . . ?
F7 P2 F10 90.2 . . ?
F7 P2 F11 89.1 . . ?
F7 P2 F12 89.2 . . ?
F8 P2 F7 89.7 . . ?
F8 P2 F9 91.7 . . ?
F8 P2 F10 177.9 . . ?
F8 P2 F11 92.7 . . ?
F8 P2 F12 89.3 . . ?
F9 P2 F7 177.9 . . ?
F9 P2 F10 88.3 . . ?
F9 P2 F11 92.4 . . ?
F9 P2 F12 89.2 . . ?
F11 P2 F10 89.4 . . ?
F11 P2 F12 177.4 . . ?
F12 P2 F10 88.6 . . ?
N11B C31B C5 109.1(14) . . ?
N11B C31B H31B 125.5 . . ?
C5 C31B H31B 125.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
N13 C67 C66 179.92(5) . . ?
Cl1 C65 H65A 109.2 . . ?
Cl1 C65 H65B 109.2 . . ?
Cl2 C65 Cl1 111.9(4) . . ?
Cl2 C65 H65A 109.2 . . ?
Cl2 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C10 4.5(7) . . . . ?
Ni1 N1 C2 C3 31.8(5) . . . . ?
Ni1 N2 C3 C2 35.7(5) . . . . ?
Ni1 N2 C4 C5 6.8(6) . . . . ?
Ni1 N3 C6 C5 -7.3(6) . . . . ?
Ni1 N3 C7 C8 -34.0(4) . . . . ?
Ni1 N4 C8 C7 -27.1(5) . . . . ?
Ni1 N4 C9 C10 -1.9(7) . . . . ?
Ni2A N6A C16A C25A 8.4(8) . . . . ?
Ni2A N6A C17A C18A 36.5(6) . . . . ?
Ni2A N7A C18A C17A 29.1(6) . . . . ?
Ni2A N7A C19A C20A 3.5(12) . . . . ?
Ni2A N8A C21A C20A 1.2(18) . . . . ?
Ni2A N8A C22A C23A -29.5(6) . . . . ?
Ni2A N9A C23A C22A -35.2(6) . . . . ?
Ni2A N9A C24A C25A -3.8(8) . . . . ?
Ni2B N6B C16B C25B 6(4) . . . . ?
Ni2B N6B C17B C18B -21(4) . . . . ?
Ni2B N7B C18B C17B -33(4) . . . . ?
Ni2B N7B C19B C20B 1(9) . . . . ?
Ni2B N8B C21B C20B -13(9) . . . . ?
Ni2B N8B C22B C23B 38(4) . . . . ?
Ni2B N9B C23B C22B 23(5) . . . . ?
Ni2B N9B C24B C25B -2(5) . . . . ?
N1 Ni1 N2 C3 -15.2(3) . . . . ?
N1 Ni1 N2 C4 162.7(4) . . . . ?
N1 Ni1 N4 C8 -171.7(3) . . . . ?
N1 Ni1 N4 C9 8.0(4) . . . . ?
N1 C1 C10 C9 4.8(7) . . . . ?
N1 C1 C10 C11 -179.0(5) . . . . ?
N1 C2 C3 N2 -41.8(5) . . . . ?
N2 Ni1 N1 C1 171.0(4) . . . . ?
N2 Ni1 N1 C2 -10.2(3) . . . . ?
N2 Ni1 N3 C6 16.9(4) . . . . ?
N2 Ni1 N3 C7 -164.5(3) . . . . ?
N2 C4 C5 C6 8.9(7) . . . . ?
N2 C4 C5 C31A -177.8(4) . . . . ?
N2 C4 C5 C31B -176.8(7) . . . . ?
N3 Ni1 N2 C3 165.6(3) . . . . ?
N3 Ni1 N2 C4 -16.5(4) . . . . ?
N3 Ni1 N4 C8 7.5(3) . . . . ?
N3 Ni1 N4 C9 -172.8(4) . . . . ?
N3 C7 C8 N4 37.5(5) . . . . ?
N4 Ni1 N1 C1 -9.4(4) . . . . ?
N4 Ni1 N1 C2 169.5(3) . . . . ?
N4 Ni1 N3 C6 -162.8(4) . . . . ?
N4 Ni1 N3 C7 15.8(3) . . . . ?
N4 C9 C10 C1 -6.2(8) . . . . ?
N4 C9 C10 C11 177.2(5) . . . . ?
N6A Ni2A N7A C18A -7.1(4) . . . . ?
N6A Ni2A N7A C19A 176.6(6) . . . . ?
N6A Ni2A N9A C23A -164.5(4) . . . . ?
N6A Ni2A N9A C24A 14.9(5) . . . . ?
N6A C16A C25A C24A 8.7(9) . . . . ?
N6A C16A C25A C26A -171.4(6) . . . . ?
N6A C17A C18A N7A -40.4(7) . . . . ?
N6B Ni2B N7B C18B 18(2) . . . . ?
N6B Ni2B N7B C19B -177(5) . . . . ?
N6B Ni2B N9B C23B 178(3) . . . . ?
N6B Ni2B N9B C24B 2(3) . . . . ?
N6B C16B C25B C24B -4(3) . . . . ?
N6B C16B C25B C26B 178(3) . . . . ?
N6B C17B C18B N7B 32(4) . . . . ?
N7A Ni2A N6A C16A 161.9(5) . . . . ?
N7A Ni2A N6A C17A -17.4(4) . . . . ?
N7A Ni2A N8A C21A 1.3(10) . . . . ?
N7A Ni2A N8A C22A -170.6(4) . . . . ?
N7A C19A C20A C21A -0.1(18) . . . . ?
N7A C19A C20A C40 178.8(7) . . . . ?
N7B Ni2B N6B C16B 177(3) . . . . ?
N7B Ni2B N6B C17B 2(2) . . . . ?
N7B Ni2B N8B C21B 3(4) . . . . ?
N7B Ni2B N8B C22B 158(3) . . . . ?
N7B C19B C20B C21B -7(10) . . . . ?
N7B C19B C20B C40 169(6) . . . . ?
N8A Ni2A N7A C18A 172.7(4) . . . . ?
N8A Ni2A N7A C19A -3.6(6) . . . . ?
N8A Ni2A N9A C23A 15.7(4) . . . . ?
N8A Ni2A N9A C24A -164.9(5) . . . . ?
N8A C22A C23A N9A 40.3(6) . . . . ?
N8B Ni2B N7B C18B -163(2) . . . . ?
N8B Ni2B N7B C19B 2(5) . . . . ?
N8B Ni2B N9B C23B -2(3) . . . . ?
N8B Ni2B N9B C24B -177(3) . . . . ?
N8B C22B C23B N9B -36(5) . . . . ?
N9A Ni2A N6A C16A -17.3(5) . . . . ?
N9A Ni2A N6A C17A 163.5(4) . . . . ?
N9A Ni2A N8A C21A -179.6(10) . . . . ?
N9A Ni2A N8A C22A 8.5(4) . . . . ?
N9A C24A C25A C16A -11.0(8) . . . . ?
N9A C24A C25A C26A 169.1(6) . . . . ?
N9B Ni2B N6B C16B -4(3) . . . . ?
N9B Ni2B N6B C17B -179(2) . . . . ?
N9B Ni2B N8B C21B -176(4) . . . . ?
N9B Ni2B N8B C22B -21(3) . . . . ?
N9B C24B C25B C16B 2(5) . . . . ?
N9B C24B C25B C26B -180(3) . . . . ?
N11A C32 C33 C34 -19.9(2) . . . . ?
N11A C32 C33 C38 162.2(2) . . . . ?
N11B C32 C33 C34 17.1(6) . . . . ?
N11B C32 C33 C38 -160.8(6) . . . . ?
C1 N1 C2 C3 -149.3(4) . . . . ?
C1 C10 C11 N5 12.0(10) . . . . ?
C2 N1 C1 C10 -174.2(4) . . . . ?
C3 N2 C4 C5 -175.5(4) . . . . ?
C4 N2 C3 C2 -142.3(4) . . . . ?
C4 C5 C6 N3 -8.7(7) . . . . ?
C4 C5 C31A N11A 6.6(6) . . . . ?
C4 C5 C31B N11B 177.8(12) . . . . ?
C6 N3 C7 C8 144.7(4) . . . . ?
C6 C5 C31A N11A -179.7(3) . . . . ?
C6 C5 C31B N11B -11(2) . . . . ?
C7 N3 C6 C5 174.2(4) . . . . ?
C8 N4 C9 C10 177.8(5) . . . . ?
C9 N4 C8 C7 153.2(4) . . . . ?
C9 C10 C11 N5 -171.7(6) . . . . ?
C11 N5 C12 C13 -94.9(7) . . . . ?
C11 N5 C14 C15 -79.8(8) . . . . ?
C12 N5 C11 C10 5.9(11) . . . . ?
C12 N5 C14 C15 98.7(8) . . . . ?
C14 N5 C11 C10 -175.7(7) . . . . ?
C14 N5 C12 C13 86.7(7) . . . . ?
C16A N6A C17A C18A -142.8(6) . . . . ?
C16A C25A C26A N10A 174.3(8) . . . . ?
C16B N6B C17B C18B 164(3) . . . . ?
C16B C25B C26B N10B -2(2) . . . . ?
C17A N6A C16A C25A -172.4(6) . . . . ?
C17B N6B C16B C25B -180(2) . . . . ?
C18A N7A C19A C20A -172.6(9) . . . . ?
C18B N7B C19B C20B 166(6) . . . . ?
C19A N7A C18A C17A -154.3(6) . . . . ?
C19A C20A C21A N8A -2(2) . . . . ?
C19A C20A C40 N12 -178.0(6) . . . . ?
C19B N7B C18B C17B 160(4) . . . . ?
C19B C20B C21B N8B 16(12) . . . . ?
C19B C20B C40 N12 175(5) . . . . ?
C21A N8A C22A C23A 157.6(9) . . . . ?
C21A C20A C40 N12 0.9(17) . . . . ?
C21B N8B C22B C23B -169(4) . . . . ?
C21B C20B C40 N12 -8(9) . . . . ?
C22A N8A C21A C20A 172.7(11) . . . . ?
C22B N8B C21B C20B -165(7) . . . . ?
C23A N9A C24A C25A 175.6(5) . . . . ?
C23B N9B C24B C25B -177(4) . . . . ?
C24A N9A C23A C22A 145.4(5) . . . . ?
C24A C25A C26A N10A -5.9(13) . . . . ?
C24B N9B C23B C22B -161(4) . . . . ?
C24B C25B C26B N10B -179.7(17) . . . . ?
C25B C26B N10B C27B 1.2(13) . . . . ?
C25B C26B N10B C29B -174.3(13) . . . . ?
C26A N10A C27A C28A 100.9(6) . . . . ?
C26A N10A C29A C30A 82.4(6) . . . . ?
C26B N10B C27B C28B 96.0 . . . . ?
C26B N10B C29B C30B 81.5 . . . . ?
C27B N10B C29B C30B -94.4 . . . . ?
C29B N10B C27B C28B -88.5 . . . . ?
C27A N10A C26A C25A -172.0(7) . . . . ?
C27A N10A C29A C30A -95.9(5) . . . . ?
C29A N10A C26A C25A 9.8(13) . . . . ?
C29A N10A C27A C28A -80.8(5) . . . . ?
C31A N11A C32 C33 85.9(4) . . . . ?
C31A C5 C6 N3 177.1(3) . . . . ?
C32 N11A C31A C5 -175.2(3) . . . . ?
C32 N11B C31B C5 175.6(8) . . . . ?
C32 C33 C34 C35 -177.4 . . . . ?
C32 C33 C38 C37 177.5 . . . . ?
C33 C34 C35 C36 -1.2 . . . . ?
C34 C33 C38 C37 -0.5 . . . . ?
C34 C35 C36 C37 1.9 . . . . ?
C34 C35 C36 C39 179.9 . . . . ?
C35 C36 C37 C38 -1.9 . . . . ?
C35 C36 C39 N12 -105.3(2) . . . . ?
C36 C37 C38 C33 1.2 . . . . ?
C37 C36 C39 N12 72.7(2) . . . . ?
C38 C33 C34 C35 0.5 . . . . ?
C39 N12 C40 C20A -179.6(7) . . . . ?
C39 N12 C40 C20B -171(4) . . . . ?
C39 C36 C37 C38 -179.9 . . . . ?
C40 N12 C39 C36 -109.3(3) . . . . ?
C40 C20A C21A N8A 179.0(11) . . . . ?
C40 C20B C21B N8B -161(6) . . . . ?
O1 C47 C48 O2 72.8 . . . . ?
O2 C49 C50 O3 67.2 . . . . ?
O3 C51 C52 O4 -78.4 . . . . ?
O4 C53 C54 C55 -176.9 . . . . ?
O4 C53 C58 O5 -3.1 . . . . ?
O4 C53 C58 C57 178.1 . . . . ?
O5 C59 C60 O6 79.5 . . . . ?
O6 C61 C62 O7 -74.4 . . . . ?
O7 C63 C64 O8 -80.4 . . . . ?
O8 C41 C42 C43 -179.0 . . . . ?
O8 C41 C46 O1 0.2 . . . . ?
O8 C41 C46 C45 178.7 . . . . ?
C41 O8 C64 C63 174.3 . . . . ?
C41 C42 C43 C44 -0.3 . . . . ?
C42 C41 C46 O1 179.2 . . . . ?
C42 C41 C46 C45 -2.2 . . . . ?
C42 C43 C44 C45 -1.3 . . . . ?
C43 C44 C45 C46 1.1 . . . . ?
C44 C45 C46 O1 179.1 . . . . ?
C44 C45 C46 C41 0.7 . . . . ?
C46 O1 C47 C48 -176.0 . . . . ?
C46 C41 C42 C43 2.0 . . . . ?
C47 O1 C46 C41 -178.6 . . . . ?
C47 O1 C46 C45 2.9 . . . . ?
C48 O2 C49 C50 -179.8 . . . . ?
C49 O2 C48 C47 115.1 . . . . ?
C50 O3 C51 C52 -170.2 . . . . ?
C51 O3 C50 C49 170.5 . . . . ?
C52 O4 C53 C54 -9.8 . . . . ?
C52 O4 C53 C58 173.1 . . . . ?
C53 O4 C52 C51 171.8 . . . . ?
C53 C54 C55 C56 -0.4 . . . . ?
C54 C53 C58 O5 179.6 . . . . ?
C54 C53 C58 C57 0.8 . . . . ?
C54 C55 C56 C57 -0.4 . . . . ?
C55 C56 C57 C58 1.3 . . . . ?
C56 C57 C58 O5 179.8 . . . . ?
C56 C57 C58 C53 -1.6 . . . . ?
C58 O5 C59 C60 -178.0 . . . . ?
C58 C53 C54 C55 0.2 . . . . ?
C59 O5 C58 C53 -173.6 . . . . ?
C59 O5 C58 C57 5.1 . . . . ?
C60 O6 C61 C62 -167.8 . . . . ?
C61 O6 C60 C59 174.7 . . . . ?
C62 O7 C63 C64 -92.0 . . . . ?
C63 O7 C62 C61 171.7 . . . . ?
C64 O8 C41 C42 3.9 . . . . ?
C64 O8 C41 C46 -177.1 . . . . ?
C31B N11B C32 C33 -94.0(13) . . . . ?
C31B C5 C6 N3 -178.2(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
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 1 -13 0.2090 1.4102 1.3248 -12.5539 0.0301 -0.0054 0.9995
1 11 0 0.0613 1.0447 10.5007 -0.1142 -0.1060 0.9286 0.3557
-1 2 13 0.2497 -1.4331 1.7101 13.2364 -0.0336 0.2872 -0.9573
2 3 -12 0.2068 1.6893 2.6003 -11.8560 -0.0117 0.1086 0.9940
-1 -11 -3 0.1133 -0.6436 -10.7752 -3.4246 0.1131 -0.9891 -0.0938
-8 -4 -1 0.0991 -8.0925 -3.7609 -0.9224 0.9593 -0.1427 -0.2436
1 0 13 0.2108 0.7855 -0.3192 13.0844 -0.2947 0.0447 -0.9545
8 4 0 0.0949 8.0685 3.7815 0.3155 -0.9471 0.1408 0.2883

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

data_rx-meta-cuni
_database_code_depnum_ccdc_archive 'CCDC 1530069'
_audit_update_record             
;
2017-01-29 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Oct 06 17:37:24 2015'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H58 Cu N12 Ni, 2.23(C3 H6 O), C24 H32 O8, 4(F6 P)'
_chemical_formula_sum            'C70.70 H103.39 Cu F24 N12 Ni O10.23 P4'
_chemical_formula_weight         1987.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C69.8H103.5CuF24N13NiO10.3P4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   13.7274(3)
_cell_length_b                   16.1814(4)
_cell_length_c                   21.4063(4)
_cell_angle_alpha                74.0155(19)
_cell_angle_beta                 88.0178(17)
_cell_angle_gamma                69.385(2)
_cell_volume                     4268.13(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27306
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.4650
_cell_measurement_theta_min      2.0790
_cell_oxdiff_angle_alpha         74.0155(19)
_cell_oxdiff_angle_beta          88.0178(17)
_cell_oxdiff_angle_gamma         69.385(2)
_cell_oxdiff_length_a            13.7274(3)
_cell_oxdiff_length_b            16.1814(4)
_cell_oxdiff_length_c            21.4063(4)
_cell_oxdiff_measurement_reflns_used 27306
_cell_oxdiff_volume              4268.13(16)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2053
_exptl_crystal_size_max          0.3643
_exptl_crystal_size_mid          0.2289
_exptl_crystal_size_min          0.1086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            101860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00  116.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5569   37.0000  -60.0000 135

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00  125.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5569 -178.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00  117.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5569   57.0000 -150.0000 131

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00  127.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5569  178.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00   62.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.8069   57.0000  -30.0000 130

#__ type_ start__ end____ width___ exp.time_
  6 omega -126.00  -55.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.8069  178.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00  117.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5569   57.0000   60.0000 131

#__ type_ start__ end____ width___ exp.time_
  8 omega  -64.00  -32.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5569  -57.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   64.00  116.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5569  142.0000  -68.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega    6.00   42.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.8069 -132.0000   29.2789 36

#__ type_ start__ end____ width___ exp.time_
 11 omega -117.00   17.00   1.0000   87.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.8069  -37.0000    0.0000 134
;
_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      -0.0075304000
_diffrn_orient_matrix_UB_12      -0.0422252000
_diffrn_orient_matrix_UB_13      0.0037132000
_diffrn_orient_matrix_UB_21      0.0016792000
_diffrn_orient_matrix_UB_22      -0.0079956000
_diffrn_orient_matrix_UB_23      0.0342994000
_diffrn_orient_matrix_UB_31      -0.0547976000
_diffrn_orient_matrix_UB_32      0.0231305000
_diffrn_orient_matrix_UB_33      -0.0018777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14859
_reflns_number_total             26052
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1553
_refine_ls_number_reflns         26052
_refine_ls_number_restraints     844
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P4B-F21B \\sim P4A-F21A \\sim P4B-F24B \\sim P4A-F24A \\sim P4B-F20B \\sim
P4A-F20A \\sim P4B-F23B ~
 P4A-F23A \\sim P4A-F22A \\sim P4A-F19A \\sim P4B-F19B \\sim P4B-F22B
 with sigma of 0.02
 P3B-F15B \\sim P3B-F16B \\sim P3A-F16A \\sim P3A-F15A \\sim P3A-F13A \\sim
P3B-F13B \\sim P3B-F18B ~
 P3A-F18A \\sim P3B-F17B \\sim P3B-F14B \\sim P3A-F14A \\sim P3A-F17A
 with sigma of 0.02
 N4A-C9A \\sim N4B-C9B \\sim N1-C1
 with sigma of 0.02
 Ni1B-N3 \\sim Ni1B-N2 \\sim Ni1B-N4B \\sim Ni1B-N1 \\sim Ni1A-N3 \\sim
Ni1A-N4A \\sim Ni1A-N2 \\sim Ni1A-N1
 with sigma of 0.02
 O6-C61B \\sim O6-C61A \\sim O7B-C62B \\sim O7A-C62A \\sim O2B-C49 \\sim
O2A-C49 \\sim O3-C50
 with sigma of 0.02
 C64A-C63A \\sim C64B-C63B \\sim C48A-C47A \\sim C48B-C47B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47B \\sim C48B \\sim C47A \\sim C48A \\sim O1A \\sim O1B \\sim O2A \\sim O2B:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C47B \\sim O1B \\sim C48B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C48B) \\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C61B) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 P2, P1, P4A, P4B, P3A, P3B, F9A, F10A, F11A, F12A, F7, F8, F9B, F10B, F11B,
 F12B, F3A, F4A, F5A, F6A, F1, F2, F3B, F4B, F5B, F6B, F19A, F19B, F20A, F20B,
 F21A, F21B, F22A, F22B, F23A, F23B, F24A, F24B, F13A, F14A, F15A, F16A, F17A,
 F18A, F13B, F14B, F15B, F16B, F17B, F18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43B, C44B, C45B, C41B, C42B, C46B, O1B, O8B, C64B, C63B, O7B, C62B, C61B, O6,
  C47B, C48B, O2B, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47B, O1B, C48B, O2B, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F19B)=Sof(F20B)=Sof(F21B)=Sof(F22B)=Sof(F23B)=Sof(F24B)=Sof(P4B)=1-FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(P4A)=FVAR(1)
 Sof(P3B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(P3A)=FVAR(2)
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(3)
 Sof(H1B)=Sof(H7BC)=Sof(H7BD)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(N4B)=Sof(N5B)=Sof(Ni1B)=1-FVAR(4)
 Sof(H1A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(N4A)=Sof(N5A)=Sof(Ni1A)=FVAR(4)
 Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(5)
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(5)
 Sof(C41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=
 Sof(H48C)=Sof(H48D)=Sof(H49C)=Sof(H49D)=Sof(C61B)=Sof(H61C)=Sof(H61D)=
 Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C64B)=
 Sof(H64C)=Sof(H64D)=Sof(O1B)=Sof(O2B)=Sof(O7B)=Sof(O8B)=1-FVAR(6)
 Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=
 Sof(H48A)=Sof(H48B)=Sof(H49A)=Sof(H49B)=Sof(C61A)=Sof(H61A)=Sof(H61B)=
 Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=
 Sof(H64A)=Sof(H64B)=Sof(O1A)=Sof(O2A)=Sof(O7A)=Sof(O8A)=FVAR(6)
 Sof(C71)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(O11)=FVAR(7)
6.a :
 P2(F7,F8,F9B,F10B,F11B,F12B), P1(F1,F2,F3B,F4B,F5B,F6B), P3B(F13B,F14B,F15B,
 F16B,F17B,F18B)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7BC,H7BD), C7(H7AA,H7AB), C8A(H8AA,H8AB),
 C8B(H8BA,H8BB), C12A(H12A,H12B), C12B(H12C,H12D), C14A(H14A,H14B), C14B(H14C,
 H14D), C17(H17A,H17B), C18(H18A,H18B), C22(H22A,H22B), C23(H23A,H23B),
 C27(H27A,H27B), C29(H29A,H29B), C32(H32A,H32B), C39(H39A,H39B), C47A(H47A,
 H47B), C47B(H47C,H47D), C48A(H48A,H48B), C48B(H48C,H48D), C49(H49A,H49B),
 C49(H49C,H49D), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C59(H59A,H59B),
  C60(H60A,H60B), C61A(H61A,H61B), C61B(H61C,H61D), C62A(H62A,H62B), C62B(H62C,
 H62D), C63A(H63A,H63B), C63B(H63C,H63D), C64A(H64A,H64B), C64B(H64C,H64D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C4(H4), C6(H6), C9A(H9A), C9B(H9B), C11A(H11A), C11B(H11B),
 C16(H16), C19(H19), C21(H21), C24(H24), C26(H26), C31(H31), C34(H34), C35(H35),
  C36(H36), C38(H38), C40(H40), N11(H11), N12(H12), C42A(H42A), C42B(H42B),
 C43A(H43A), C43B(H43B), C44A(H44A), C44B(H44B), C45A(H45A), C45B(H45B),
 C54(H54), C55(H55), C56(H56), C57(H57)
6.d Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C15A(H15A,H15B,H15C), C15B(H15D,
 H15E,H15F), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.87037(18) 0.62954(17) 0.67319(10) 0.0427(5) Uani 1 1 d D . . . .
H1A H 0.9010 0.5643 0.6877 0.051 Uiso 0.640(7) 1 calc R . P A 1
H1B H 0.9171 0.5675 0.6865 0.051 Uiso 0.360(7) 1 calc R . P A 2
C2 C 0.77954(15) 0.60987(13) 0.77078(9) 0.0281(4) Uani 1 1 d . . . . .
H2A H 0.8378 0.5501 0.7859 0.034 Uiso 1 1 calc R . . . .
H2B H 0.7157 0.5981 0.7629 0.034 Uiso 1 1 calc R . . . .
C3 C 0.76314(14) 0.66214(12) 0.82098(8) 0.0257(4) Uani 1 1 d . . . . .
H3A H 0.7249 0.6374 0.8570 0.031 Uiso 1 1 calc R . . . .
H3B H 0.8310 0.6570 0.8392 0.031 Uiso 1 1 calc R . . . .
C4 C 0.64061(14) 0.81172(12) 0.81896(8) 0.0237(4) Uani 1 1 d . . . . .
H4 H 0.6323 0.7847 0.8633 0.028 Uiso 1 1 calc R . . . .
C5 C 0.58504(14) 0.90757(12) 0.79206(8) 0.0265(4) Uani 1 1 d . . . . .
C6 C 0.60062(17) 0.95746(13) 0.72898(9) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.5664 1.0224 0.7163 0.042 Uiso 1 1 calc R . . . .
C7 C 0.6782(2) 0.97811(16) 0.62536(10) 0.0516(6) Uani 1 1 d . . . . .
H7BC H 0.6268 1.0417 0.6151 0.062 Uiso 0.360(7) 1 calc R . P A 2
H7BD H 0.7493 0.9801 0.6271 0.062 Uiso 0.360(7) 1 calc R . P A 2
H7AA H 0.7343 1.0003 0.6325 0.062 Uiso 0.640(7) 1 calc R . P A 1
H7AB H 0.6144 1.0322 0.6073 0.062 Uiso 0.640(7) 1 calc R . P A 1
C8A C 0.7120(4) 0.9171(4) 0.5762(3) 0.0351(12) Uani 0.640(7) 1 d . . P A 1
H8AA H 0.6493 0.9175 0.5544 0.042 Uiso 0.640(7) 1 calc R . P A 1
H8AB H 0.7529 0.9425 0.5424 0.042 Uiso 0.640(7) 1 calc R . P A 1
C8B C 0.6671(8) 0.9325(9) 0.5772(6) 0.050(3) Uani 0.360(7) 1 d . . P A 2
H8BA H 0.6934 0.9570 0.5351 0.060 Uiso 0.360(7) 1 calc R . P A 2
H8BB H 0.5937 0.9389 0.5700 0.060 Uiso 0.360(7) 1 calc R . P A 2
C9A C 0.8440(4) 0.7682(4) 0.5842(3) 0.0360(12) Uani 0.640(7) 1 d D . P A 1
H9A H 0.8566 0.7940 0.5406 0.043 Uiso 0.640(7) 1 calc R . P A 1
C9B C 0.7969(9) 0.7861(9) 0.5763(5) 0.051(3) Uani 0.360(7) 1 d D . P A 2
H9B H 0.7965 0.8123 0.5308 0.061 Uiso 0.360(7) 1 calc R . P A 2
C10A C 0.9030(4) 0.6711(4) 0.6144(3) 0.0339(11) Uani 0.640(7) 1 d . . P A 1
C10B C 0.8660(9) 0.6964(7) 0.6032(5) 0.041(3) Uani 0.360(7) 1 d . . P A 2
C11A C 0.9756(4) 0.6325(4) 0.5745(3) 0.0317(11) Uani 0.640(7) 1 d . . P A 1
H11A H 0.9692 0.6696 0.5308 0.038 Uiso 0.640(7) 1 calc R . P A 1
C11B C 0.9351(9) 0.6658(7) 0.5589(5) 0.052(3) Uani 0.360(7) 1 d . . P A 2
H11B H 0.9174 0.7021 0.5149 0.063 Uiso 0.360(7) 1 calc R . P A 2
C12A C 1.0892(4) 0.4885(4) 0.6545(2) 0.0337(10) Uani 0.640(7) 1 d . . P A 1
H12A H 1.0641 0.5244 0.6863 0.040 Uiso 0.640(7) 1 calc R . P A 1
H12B H 1.1664 0.4653 0.6585 0.040 Uiso 0.640(7) 1 calc R . P A 1
C12B C 1.0699(8) 0.5326(8) 0.6313(7) 0.057(3) Uani 0.360(7) 1 d . . P A 2
H12C H 1.0470 0.5655 0.6650 0.068 Uiso 0.360(7) 1 calc R . P A 2
H12D H 1.1462 0.5171 0.6296 0.068 Uiso 0.360(7) 1 calc R . P A 2
C13A C 1.0536(5) 0.4069(4) 0.6726(2) 0.0394(11) Uani 0.640(7) 1 d . . P A 1
H13A H 1.0886 0.3646 0.6469 0.059 Uiso 0.640(7) 1 calc GR . P A 1
H13B H 0.9779 0.4284 0.6635 0.059 Uiso 0.640(7) 1 calc GR . P A 1
H13C H 1.0712 0.3750 0.7190 0.059 Uiso 0.640(7) 1 calc GR . P A 1
C13B C 1.0484(11) 0.4431(8) 0.6530(5) 0.067(4) Uani 0.360(7) 1 d . . P A 2
H13D H 1.0975 0.3975 0.6341 0.100 Uiso 0.360(7) 1 calc GR . P A 2
H13E H 0.9769 0.4544 0.6384 0.100 Uiso 0.360(7) 1 calc GR . P A 2
H13F H 1.0570 0.4200 0.7007 0.100 Uiso 0.360(7) 1 calc GR . P A 2
C14A C 1.1147(3) 0.5158(3) 0.53726(18) 0.0323(9) Uani 0.640(7) 1 d . . P A 1
H14A H 1.0969 0.4635 0.5326 0.039 Uiso 0.640(7) 1 calc R . P A 1
H14B H 1.1895 0.4917 0.5521 0.039 Uiso 0.640(7) 1 calc R . P A 1
C14B C 1.0914(6) 0.5880(6) 0.5123(5) 0.056(2) Uani 0.360(7) 1 d . . P A 2
H14C H 1.0497 0.6270 0.4711 0.067 Uiso 0.360(7) 1 calc R . P A 2
H14D H 1.1462 0.6125 0.5178 0.067 Uiso 0.360(7) 1 calc R . P A 2
C15A C 1.0995(3) 0.5848(3) 0.47097(19) 0.0368(10) Uani 0.640(7) 1 d . . P A 1
H15A H 1.1472 0.5563 0.4415 0.055 Uiso 0.640(7) 1 calc GR . P A 1
H15B H 1.1140 0.6383 0.4750 0.055 Uiso 0.640(7) 1 calc GR . P A 1
H15C H 1.0273 0.6046 0.4535 0.055 Uiso 0.640(7) 1 calc GR . P A 1
C15B C 1.1415(7) 0.4939(6) 0.5074(5) 0.066(3) Uani 0.360(7) 1 d . . P A 2
H15D H 1.1864 0.4941 0.4708 0.099 Uiso 0.360(7) 1 calc GR . P A 2
H15E H 1.0879 0.4698 0.5002 0.099 Uiso 0.360(7) 1 calc GR . P A 2
H15F H 1.1837 0.4548 0.5478 0.099 Uiso 0.360(7) 1 calc GR . P A 2
C16 C 0.32115(16) 0.68649(13) 0.49759(8) 0.0318(4) Uani 1 1 d . . . . .
H16 H 0.3248 0.7152 0.4529 0.038 Uiso 1 1 calc R . . . .
C17 C 0.2757(2) 0.83706(14) 0.51080(9) 0.0514(7) Uani 1 1 d . . . . .
H17A H 0.2514 0.8592 0.4641 0.062 Uiso 1 1 calc R . . . .
H17B H 0.3415 0.8479 0.5152 0.062 Uiso 1 1 calc R . . . .
C18 C 0.1935(2) 0.88809(14) 0.54986(10) 0.0590(8) Uani 1 1 d . . . . .
H18A H 0.1987 0.9485 0.5470 0.071 Uiso 1 1 calc R . . . .
H18B H 0.1228 0.8985 0.5328 0.071 Uiso 1 1 calc R . . . .
C19 C 0.18793(17) 0.86826(14) 0.66532(9) 0.0387(5) Uani 1 1 d . . . . .
H19 H 0.1632 0.9335 0.6544 0.046 Uiso 1 1 calc R . . . .
C20 C 0.19472(15) 0.81891(13) 0.73248(9) 0.0301(4) Uani 1 1 d . . . . .
C21 C 0.22330(14) 0.72155(13) 0.75429(8) 0.0266(4) Uani 1 1 d . . . . .
H21 H 0.2194 0.6940 0.7992 0.032 Uiso 1 1 calc R . . . .
C22 C 0.27039(15) 0.56963(12) 0.74167(8) 0.0282(4) Uani 1 1 d . . . . .
H22A H 0.2035 0.5600 0.7387 0.034 Uiso 1 1 calc R . . . .
H22B H 0.2971 0.5466 0.7879 0.034 Uiso 1 1 calc R . . . .
C23 C 0.34873(15) 0.51843(12) 0.70105(8) 0.0276(4) Uani 1 1 d . . . . .
H23A H 0.4207 0.5056 0.7174 0.033 Uiso 1 1 calc R . . . .
H23B H 0.3407 0.4591 0.7038 0.033 Uiso 1 1 calc R . . . .
C24 C 0.35386(14) 0.53919(12) 0.58537(8) 0.0245(4) Uani 1 1 d . . . . .
H24 H 0.3785 0.4739 0.5962 0.029 Uiso 1 1 calc R . . . .
C25 C 0.34684(14) 0.58854(12) 0.51769(8) 0.0248(4) Uani 1 1 d . . . . .
C26 C 0.37065(14) 0.53103(12) 0.47603(8) 0.0241(4) Uani 1 1 d . . . . .
H26 H 0.3973 0.4672 0.4983 0.029 Uiso 1 1 calc R . . . .
C27 C 0.32188(16) 0.64116(13) 0.36597(8) 0.0330(5) Uani 1 1 d . . . . .
H27A H 0.2667 0.6821 0.3861 0.040 Uiso 1 1 calc R . . . .
H27B H 0.2898 0.6377 0.3265 0.040 Uiso 1 1 calc R . . . .
C28 C 0.40605(19) 0.68196(15) 0.34652(10) 0.0439(5) Uani 1 1 d . . . . .
H28A H 0.4549 0.6473 0.3204 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.4437 0.6786 0.3857 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.3740 0.7464 0.3209 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.39798(15) 0.47178(13) 0.38203(8) 0.0282(4) Uani 1 1 d . . . . .
H29A H 0.4401 0.4148 0.4152 0.034 Uiso 1 1 calc R . . . .
H29B H 0.4433 0.4850 0.3466 0.034 Uiso 1 1 calc R . . . .
C30 C 0.30857(16) 0.45592(14) 0.35478(9) 0.0344(5) Uani 1 1 d . . . . .
H30A H 0.2679 0.5113 0.3208 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.2637 0.4421 0.3897 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.3359 0.4040 0.3361 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.51589(15) 0.95768(12) 0.82950(9) 0.0293(4) Uani 1 1 d . . . . .
H31 H 0.4897 1.0228 0.8125 0.035 Uiso 1 1 calc R . . . .
C32 C 0.42038(15) 0.97903(13) 0.92584(9) 0.0312(4) Uani 1 1 d . . . . .
H32A H 0.3999 1.0449 0.9015 0.037 Uiso 1 1 calc R . . . .
H32B H 0.4632 0.9685 0.9655 0.037 Uiso 1 1 calc R . . . .
C33 C 0.32354(15) 0.95807(11) 0.94574(8) 0.0269(4) Uani 1 1 d . . . . .
C34 C 0.28942(16) 0.96101(12) 1.00736(9) 0.0311(4) Uani 1 1 d . . . . .
H34 H 0.3292 0.9733 1.0367 0.037 Uiso 1 1 calc R . . . .
C35 C 0.19854(17) 0.94631(14) 1.02623(9) 0.0360(5) Uani 1 1 d . . . . .
H35 H 0.1764 0.9478 1.0686 0.043 Uiso 1 1 calc R . . . .
C36 C 0.13905(16) 0.92925(13) 0.98328(9) 0.0337(5) Uani 1 1 d . . . . .
H36 H 0.0763 0.9192 0.9964 0.040 Uiso 1 1 calc R . . . .
C37 C 0.17120(15) 0.92684(12) 0.92132(9) 0.0293(4) Uani 1 1 d . . . . .
C38 C 0.26374(15) 0.94056(12) 0.90295(9) 0.0288(4) Uani 1 1 d . . . . .
H38 H 0.2865 0.9380 0.8609 0.035 Uiso 1 1 calc R . . . .
C39 C 0.10035(15) 0.91752(14) 0.87362(9) 0.0347(5) Uani 1 1 d . . . . .
H39A H 0.0452 0.8985 0.8975 0.042 Uiso 1 1 calc R . . . .
H39B H 0.0659 0.9785 0.8420 0.042 Uiso 1 1 calc R . . . .
C40 C 0.15943(15) 0.87501(14) 0.77481(9) 0.0324(4) Uani 1 1 d . . . . .
H40 H 0.1361 0.9394 0.7546 0.039 Uiso 1 1 calc R . . . .
C71 C 0.0256(7) 0.7870(7) 0.6078(5) 0.041(2) Uani 0.233(3) 1 d . . P . .
C72 C -0.0293(7) 0.8816(7) 0.5603(5) 0.049(3) Uani 0.233(3) 1 d . . P . .
H72A H -0.0038 0.9265 0.5700 0.074 Uiso 0.233(3) 1 calc GR . P . .
H72B H -0.1047 0.9003 0.5647 0.074 Uiso 0.233(3) 1 calc GR . P . .
H72C H -0.0147 0.8788 0.5156 0.074 Uiso 0.233(3) 1 calc GR . P . .
C73 C -0.0042(7) 0.7760(7) 0.6748(5) 0.039(2) Uani 0.233(3) 1 d . . P . .
H73A H 0.0203 0.7105 0.6985 0.059 Uiso 0.233(3) 1 calc GR . P . .
H73B H -0.0803 0.8023 0.6749 0.059 Uiso 0.233(3) 1 calc GR . P . .
H73C H 0.0274 0.8079 0.6960 0.059 Uiso 0.233(3) 1 calc GR . P . .
Cu1 Cu 0.27274(2) 0.70359(2) 0.62615(2) 0.02829(6) Uani 1 1 d . . . . .
N1 N 0.80414(13) 0.66736(12) 0.71085(8) 0.0336(4) Uani 1 1 d D . . . .
N2 N 0.70171(11) 0.75891(10) 0.78715(7) 0.0250(3) Uani 1 1 d D . . . .
N3 N 0.65824(15) 0.92056(11) 0.68749(8) 0.0378(4) Uani 1 1 d D . . . .
N4A N 0.7754(3) 0.8224(4) 0.6125(2) 0.0304(10) Uani 0.640(7) 1 d D . P A 1
N4B N 0.7329(7) 0.8364(8) 0.6088(4) 0.041(2) Uani 0.360(7) 1 d D . P A 2
N5A N 1.0533(3) 0.5511(3) 0.5880(2) 0.0294(8) Uani 0.640(7) 1 d . . P A 1
N5B N 1.0204(8) 0.5950(8) 0.5688(5) 0.045(2) Uani 0.360(7) 1 d . . P A 2
N6 N 0.29336(14) 0.73802(11) 0.53642(7) 0.0346(4) Uani 1 1 d . . . . .
N7 N 0.21316(15) 0.83013(11) 0.61811(7) 0.0405(4) Uani 1 1 d . . . . .
N8 N 0.25447(12) 0.66797(10) 0.71631(7) 0.0252(3) Uani 1 1 d . . . . .
N9 N 0.32920(12) 0.57665(10) 0.63294(7) 0.0245(3) Uani 1 1 d . . . . .
N10 N 0.36308(12) 0.54875(10) 0.41207(7) 0.0245(3) Uani 1 1 d . . . . .
N11 N 0.48396(12) 0.92356(10) 0.88548(7) 0.0279(3) Uani 1 1 d . . . . .
H11 H 0.5018 0.8634 0.8998 0.033 Uiso 1 1 calc R . . . .
N12 N 0.15446(12) 0.85070(11) 0.83757(7) 0.0304(4) Uani 1 1 d . . . . .
H12 H 0.1844 0.7924 0.8593 0.037 Uiso 1 1 calc R . . . .
Ni1A Ni 0.73972(19) 0.79181(16) 0.69958(12) 0.0225(3) Uani 0.640(7) 1 d D . P A
1
Ni1B Ni 0.7133(3) 0.7985(3) 0.6986(2) 0.0245(5) Uani 0.360(7) 1 d D . P A 2
O11 O 0.0953(5) 0.7259(5) 0.5917(3) 0.0448(19) Uani 0.233(3) 1 d . . P . .
C41A C 0.7953(3) 0.9491(3) 0.8269(2) 0.0295(9) Uani 0.790(8) 1 d . . P B 8
C41B C 0.7636(14) 0.9737(13) 0.8342(8) 0.026(3) Uani 0.210(8) 1 d . U P B 9
C42A C 0.8491(3) 0.9565(3) 0.77004(18) 0.0366(9) Uani 0.790(8) 1 d . . P B 8
H42A H 0.8353 1.0149 0.7393 0.044 Uiso 0.790(8) 1 calc R . P B 8
C42B C 0.8280(11) 0.9863(11) 0.7873(7) 0.034(3) Uani 0.210(8) 1 d . U P B 9
H42B H 0.8128 1.0465 0.7588 0.040 Uiso 0.210(8) 1 calc R . P B 9
C43A C 0.9227(2) 0.8784(3) 0.75849(17) 0.0423(9) Uani 0.790(8) 1 d . . P B 8
H43A H 0.9560 0.8831 0.7187 0.051 Uiso 0.790(8) 1 calc R . P B 8
C43B C 0.9158(10) 0.9164(11) 0.7779(6) 0.033(3) Uani 0.210(8) 1 d . U P B 9
H43B H 0.9574 0.9291 0.7427 0.040 Uiso 0.210(8) 1 calc R . P B 9
C44A C 0.9477(3) 0.7941(3) 0.80461(18) 0.0405(8) Uani 0.790(8) 1 d . . P B 8
H44A H 0.9982 0.7409 0.7967 0.049 Uiso 0.790(8) 1 calc R . P B 8
C44B C 0.9430(9) 0.8290(11) 0.8190(7) 0.035(3) Uani 0.210(8) 1 d . U P B 9
H44B H 1.0027 0.7799 0.8137 0.042 Uiso 0.210(8) 1 calc R . P B 9
C45A C 0.8982(3) 0.7872(3) 0.8632(2) 0.0315(9) Uani 0.790(8) 1 d . . P B 8
H45A H 0.9184 0.7301 0.8961 0.038 Uiso 0.790(8) 1 calc R . P B 8
C45B C 0.8753(15) 0.8167(13) 0.8706(8) 0.029(3) Uani 0.210(8) 1 d . U P B 9
H45B H 0.8947 0.7569 0.9003 0.035 Uiso 0.210(8) 1 calc R . P B 9
C46A C 0.8193(4) 0.8643(3) 0.8733(2) 0.0267(9) Uani 0.790(8) 1 d . . P B 8
C46B C 0.7888(15) 0.8794(16) 0.8814(11) 0.030(3) Uani 0.210(8) 1 d . U P B 9
C47A C 0.7913(5) 0.7793(5) 0.9781(3) 0.0285(11) Uani 0.790(8) 1 d D U P B 8
H47A H 0.8639 0.7633 0.9949 0.034 Uiso 0.790(8) 1 calc R . P B 8
H47B H 0.7878 0.7282 0.9626 0.034 Uiso 0.790(8) 1 calc R . P B 8
C47B C 0.7657(17) 0.7888(19) 0.9847(13) 0.024(3) Uani 0.210(8) 1 d D U P B 9
H47C H 0.7705 0.7332 0.9720 0.029 Uiso 0.210(8) 1 calc R . P B 9
H47D H 0.8358 0.7810 1.0012 0.029 Uiso 0.210(8) 1 calc R . P B 9
C48A C 0.7178(4) 0.7945(5) 1.0312(4) 0.0267(12) Uani 0.790(8) 1 d D U P B 8
H48A H 0.7484 0.7451 1.0719 0.032 Uiso 0.790(8) 1 calc R . P B 8
H48B H 0.7101 0.8538 1.0391 0.032 Uiso 0.790(8) 1 calc R . P B 8
C48B C 0.6909(17) 0.803(2) 1.0342(13) 0.020(3) Uani 0.210(8) 1 d D U P B 9
H48C H 0.7209 0.7556 1.0757 0.024 Uiso 0.210(8) 1 calc R . P B 9
H48D H 0.6800 0.8639 1.0413 0.024 Uiso 0.210(8) 1 calc R . P B 9
C49 C 0.60914(16) 0.70471(12) 1.03395(9) 0.0312(4) Uani 1 1 d D U . . .
H49A H 0.6113 0.6823 1.0820 0.037 Uiso 0.790(8) 1 calc R . P B 8
H49B H 0.6698 0.6615 1.0190 0.037 Uiso 0.790(8) 1 calc R . P B 8
H49C H 0.6174 0.6765 1.0817 0.037 Uiso 0.210(8) 1 calc R . P B 9
H49D H 0.6711 0.6713 1.0138 0.037 Uiso 0.210(8) 1 calc R . P B 9
C50 C 0.51106(15) 0.70611(13) 1.00526(8) 0.0290(4) Uani 1 1 d D . . . .
H50A H 0.5026 0.6460 1.0238 0.035 Uiso 1 1 calc R . . . .
H50B H 0.4504 0.7544 1.0158 0.035 Uiso 1 1 calc R . . . .
C51 C 0.43771(14) 0.70324(12) 0.90764(8) 0.0250(4) Uani 1 1 d . . . . .
H51A H 0.3676 0.7455 0.9130 0.030 Uiso 1 1 calc R . . . .
H51B H 0.4426 0.6395 0.9303 0.030 Uiso 1 1 calc R . . . .
C52 C 0.45275(14) 0.71286(12) 0.83637(8) 0.0244(4) Uani 1 1 d . . . . .
H52A H 0.5276 0.6841 0.8299 0.029 Uiso 1 1 calc R . . . .
H52B H 0.4135 0.6815 0.8198 0.029 Uiso 1 1 calc R . . . .
C53 C 0.42751(14) 0.83132(13) 0.73573(8) 0.0270(4) Uani 1 1 d . . . . .
C54 C 0.47855(15) 0.76895(13) 0.70148(9) 0.0302(4) Uani 1 1 d . . . . .
H54 H 0.5066 0.7051 0.7234 0.036 Uiso 1 1 calc R . . . .
C55 C 0.48884(17) 0.79967(14) 0.63496(9) 0.0377(5) Uani 1 1 d . . . . .
H55 H 0.5248 0.7567 0.6118 0.045 Uiso 1 1 calc R . . . .
C56 C 0.44726(18) 0.89169(15) 0.60276(10) 0.0439(5) Uani 1 1 d . . . . .
H56 H 0.4551 0.9121 0.5575 0.053 Uiso 1 1 calc R . . . .
C57 C 0.39341(17) 0.95575(14) 0.63589(9) 0.0388(5) Uani 1 1 d . . . . .
H57 H 0.3640 1.0193 0.6131 0.047 Uiso 1 1 calc R . . . .
C58 C 0.38325(16) 0.92598(13) 0.70222(9) 0.0315(4) Uani 1 1 d . . . . .
C59 C 0.28264(19) 1.07957(13) 0.70492(10) 0.0422(5) Uani 1 1 d . . . . .
H59A H 0.2295 1.0884 0.6712 0.051 Uiso 1 1 calc R . . . .
H59B H 0.3360 1.1036 0.6833 0.051 Uiso 1 1 calc R . . . .
C60 C 0.23251(19) 1.12977(14) 0.75387(11) 0.0478(6) Uani 1 1 d . . . . .
H60A H 0.1808 1.1904 0.7305 0.057 Uiso 1 1 calc R . . . .
H60B H 0.1943 1.0945 0.7829 0.057 Uiso 1 1 calc R . . . .
C61A C 0.3282(4) 1.2263(3) 0.7647(3) 0.0381(11) Uani 0.790(8) 1 d D . P B 8
H61A H 0.2652 1.2810 0.7633 0.046 Uiso 0.790(8) 1 calc R . P B 8
H61B H 0.3473 1.2288 0.7194 0.046 Uiso 0.790(8) 1 calc R . P B 8
C61B C 0.2906(15) 1.2341(9) 0.7591(11) 0.041(4) Uani 0.210(8) 1 d D U P B 9
H61C H 0.2201 1.2783 0.7616 0.049 Uiso 0.210(8) 1 calc R . P B 9
H61D H 0.3090 1.2417 0.7132 0.049 Uiso 0.210(8) 1 calc R . P B 9
C62A C 0.4160(4) 1.2301(3) 0.80258(17) 0.0348(9) Uani 0.790(8) 1 d D . P B 8
H62A H 0.4169 1.2934 0.7899 0.042 Uiso 0.790(8) 1 calc R . P B 8
H62B H 0.4060 1.2126 0.8498 0.042 Uiso 0.790(8) 1 calc R . P B 8
C62B C 0.3675(13) 1.2356(10) 0.8003(8) 0.036(3) Uani 0.210(8) 1 d D U P B 9
H62C H 0.3489 1.2181 0.8459 0.043 Uiso 0.210(8) 1 calc R . P B 9
H62D H 0.3663 1.2995 0.7902 0.043 Uiso 0.210(8) 1 calc R . P B 9
C63A C 0.5995(4) 1.1758(2) 0.81813(16) 0.0333(9) Uani 0.790(8) 1 d D . P B 8
H63A H 0.5968 1.1600 0.8661 0.040 Uiso 0.790(8) 1 calc R . P B 8
H63B H 0.5983 1.2397 0.8022 0.040 Uiso 0.790(8) 1 calc R . P B 8
C63B C 0.5482(13) 1.1887(10) 0.8270(7) 0.033(3) Uani 0.210(8) 1 d D U P B 9
H63C H 0.5416 1.1706 0.8746 0.040 Uiso 0.210(8) 1 calc R . P B 9
H63D H 0.5403 1.2545 0.8134 0.040 Uiso 0.210(8) 1 calc R . P B 9
C64A C 0.6968(4) 1.1112(2) 0.80007(16) 0.0350(9) Uani 0.790(8) 1 d D . P B 8
H64A H 0.6889 1.1127 0.7539 0.042 Uiso 0.790(8) 1 calc R . P B 8
H64B H 0.7564 1.1303 0.8053 0.042 Uiso 0.790(8) 1 calc R . P B 8
C64B C 0.6502(13) 1.1342(11) 0.8124(7) 0.036(3) Uani 0.210(8) 1 d D U P B 9
H64C H 0.7037 1.1548 0.8262 0.043 Uiso 0.210(8) 1 calc R . P B 9
H64D H 0.6524 1.1423 0.7649 0.043 Uiso 0.210(8) 1 calc R . P B 9
O1A O 0.7612(3) 0.8621(3) 0.9261(2) 0.0286(8) Uani 0.790(8) 1 d . U P B 8
O1B O 0.7258(10) 0.8728(13) 0.9277(9) 0.027(3) Uani 0.210(8) 1 d . U P B 9
O2A O 0.6165(5) 0.7953(3) 1.0155(5) 0.0268(11) Uani 0.790(8) 1 d D U P B 8
O2B O 0.592(2) 0.8009(10) 1.0178(19) 0.028(4) Uani 0.210(8) 1 d D U P B 9
O3 O 0.51576(9) 0.72450(8) 0.93565(5) 0.0240(3) Uani 1 1 d D . . . .
O4 O 0.41565(9) 0.80914(8) 0.80168(6) 0.0256(3) Uani 1 1 d . . . . .
O5 O 0.33068(11) 0.98268(8) 0.73931(6) 0.0331(3) Uani 1 1 d . . . . .
O6 O 0.30400(13) 1.14380(9) 0.79274(7) 0.0455(4) Uani 1 1 d D U . . .
O7A O 0.5126(3) 1.1680(2) 0.78924(17) 0.0326(7) Uani 0.790(8) 1 d D . P B 8
O7B O 0.4705(11) 1.1772(9) 0.7956(6) 0.027(2) Uani 0.210(8) 1 d D U P B 9
O8A O 0.7162(3) 1.0203(2) 0.84102(14) 0.0297(7) Uani 0.790(8) 1 d . . P B 8
O8B O 0.6731(10) 1.0350(9) 0.8475(6) 0.027(2) Uani 0.210(8) 1 d . U P B 9
F9A F 0.55096(12) 0.48411(9) 0.89167(6) 0.0513(4) Uani 0.9711(15) 1 d . U P C 7
F10A F 0.49317(10) 0.41477(9) 0.83144(6) 0.0438(3) Uani 0.9711(15) 1 d . U P C
7
F11A F 0.64007(12) 0.39023(9) 0.77865(6) 0.0508(4) Uani 0.9711(15) 1 d . U P C
7
F12A F 0.70073(11) 0.45786(10) 0.84002(7) 0.0576(4) Uani 0.9711(15) 1 d . U P C
7
P2 P 0.59708(4) 0.43653(3) 0.83562(2) 0.02887(11) Uani 1 1 d . U . . .
F7 F 0.64834(7) 0.33931(6) 0.88927(4) 0.0416(3) Uani 1 1 d G U . C -1
F8 F 0.54590(8) 0.53368(6) 0.78197(4) 0.0422(3) Uani 1 1 d G U . C -1
F9B F 0.4938(6) 0.4579(6) 0.8748(5) 0.044(6) Uani 0.0289(15) 1 d G U P C -1
F10B F 0.5488(13) 0.3890(3) 0.7947(5) 0.036(5) Uani 0.0289(15) 1 d G U P C -1
F11B F 0.7005(6) 0.4148(6) 0.7964(5) 0.033(5) Uani 0.0289(15) 1 d G U P C -1
F12B F 0.6454(13) 0.4839(3) 0.8766(5) 0.045(6) Uani 0.0289(15) 1 d G U P C -1
F3A F 0.14685(14) 0.53026(13) 0.87211(8) 0.0669(6) Uani 0.922(3) 1 d . U P D 6
F4A F -0.01658(12) 0.53747(12) 0.89416(7) 0.0659(6) Uani 0.922(3) 1 d . U P D 6
F5A F 0.00263(15) 0.42701(13) 0.84617(11) 0.0840(7) Uani 0.922(3) 1 d . U P D 6
F6A F 0.16753(12) 0.41921(11) 0.82473(8) 0.0596(5) Uani 0.922(3) 1 d . U P D 6
P1 P 0.07551(4) 0.47781(3) 0.86033(2) 0.03571(13) Uani 1 1 d . U . . .
F1 F 0.11722(8) 0.40361(8) 0.92902(5) 0.0760(5) Uani 1 1 d G U . D -1
F2 F 0.03382(8) 0.55192(8) 0.79149(5) 0.0507(3) Uani 1 1 d G U . D -1
F3B F 0.0574(10) 0.55847(8) 0.89340(13) 0.068(5) Uani 0.078(3) 1 d G U P D -1
F4B F -0.04020(18) 0.4805(7) 0.8741(3) 0.045(4) Uani 0.078(3) 1 d G U P D -1
F5B F 0.0934(10) 0.39711(8) 0.82711(13) 0.091(5) Uani 0.078(3) 1 d G U P D -1
F6B F 0.19123(18) 0.4751(7) 0.8465(3) 0.085(6) Uani 0.078(3) 1 d G U P D -1
F19A F 0.1404(3) 0.8390(2) 0.3655(2) 0.0923(12) Uani 0.707(9) 1 d D U P E 1
F19B F 0.1459(6) 0.8421(5) 0.3269(6) 0.082(3) Uani 0.293(9) 1 d D U P E 2
F20A F -0.0921(4) 0.8950(3) 0.41362(19) 0.0752(11) Uani 0.707(9) 1 d D U P E 1
F20B F -0.0591(8) 0.8566(9) 0.4090(5) 0.090(3) Uani 0.293(9) 1 d D U P E 2
F21A F 0.0099(5) 0.7784(3) 0.3732(3) 0.1043(19) Uani 0.707(9) 1 d D U P E 1
F21B F 0.0510(8) 0.7559(7) 0.3633(6) 0.068(2) Uani 0.293(9) 1 d D U P E 2
F22A F 0.0685(4) 0.80301(18) 0.46213(17) 0.0681(12) Uani 0.707(9) 1 d D U P E 1
F22B F 0.1139(6) 0.8043(5) 0.4335(5) 0.072(2) Uani 0.293(9) 1 d D U P E 2
F23A F 0.0356(3) 0.95078(18) 0.4050(2) 0.0663(10) Uani 0.707(9) 1 d D U P E 1
F23B F 0.0419(8) 0.9514(6) 0.3705(7) 0.097(3) Uani 0.293(9) 1 d D U P E 2
F24A F -0.0233(3) 0.9257(3) 0.31739(17) 0.0696(10) Uani 0.707(9) 1 d D U P E 1
F24B F -0.0262(9) 0.9006(7) 0.2997(5) 0.088(3) Uani 0.293(9) 1 d D U P E 2
P4A P 0.0224(2) 0.86403(12) 0.38968(13) 0.0556(6) Uani 0.707(9) 1 d D U P E 1
P4B P 0.0439(4) 0.8532(4) 0.3663(4) 0.0670(14) Uani 0.293(9) 1 d D U P E 2
F13A F 0.5410(3) 0.7116(3) 0.4807(2) 0.0608(10) Uani 0.631(10) 1 d D U P F 4
F14A F 0.7344(4) 0.7582(3) 0.4149(2) 0.0567(9) Uani 0.631(10) 1 d D U P F 4
F15A F 0.7145(3) 0.6550(3) 0.50328(15) 0.0587(11) Uani 0.631(10) 1 d D U P F 4
F16A F 0.6236(5) 0.8071(4) 0.4884(2) 0.0762(12) Uani 0.631(10) 1 d D U P F 4
F17A F 0.5599(4) 0.8161(3) 0.3903(2) 0.0489(12) Uani 0.631(10) 1 d D U P F 4
F18A F 0.6497(3) 0.6661(2) 0.4054(2) 0.0537(9) Uani 0.631(10) 1 d D U P F 4
P3A P 0.6376(3) 0.73731(18) 0.44742(8) 0.0333(4) Uani 0.631(10) 1 d D U P F 4
P3B P 0.6056(5) 0.7592(4) 0.45012(15) 0.0411(9) Uani 0.369(10) 1 d D U P F -1
F13B F 0.4997(6) 0.7456(6) 0.4752(3) 0.071(2) Uani 0.369(10) 1 d DG U P F -1
F14B F 0.7115(5) 0.7729(4) 0.4251(3) 0.056(2) Uani 0.369(10) 1 d DG U P F -1
F15B F 0.6644(7) 0.6968(6) 0.5194(2) 0.069(2) Uani 0.369(10) 1 d DG U P F -1
F16B F 0.5757(6) 0.8488(5) 0.4753(3) 0.0659(18) Uani 0.369(10) 1 d DG U P F -1
F17B F 0.5468(5) 0.8217(4) 0.3809(2) 0.048(2) Uani 0.369(10) 1 d DG U P F -1
F18B F 0.6354(5) 0.6697(4) 0.4250(3) 0.072(2) Uani 0.369(10) 1 d DG U P F -1
C65 C 0.79199(15) 0.37915(14) 1.03126(10) 0.0333(4) Uani 1 1 d . . . . .
C66 C 0.7280(2) 0.47834(15) 1.00511(12) 0.0540(6) Uani 1 1 d . . . . .
H66A H 0.6801 0.4983 1.0375 0.081 Uiso 1 1 calc GR . . . .
H66B H 0.6878 0.4878 0.9652 0.081 Uiso 1 1 calc GR . . . .
H66C H 0.7739 0.5143 0.9954 0.081 Uiso 1 1 calc GR . . . .
C67 C 0.8744(2) 0.3381(2) 0.99053(13) 0.0717(9) Uani 1 1 d . . . . .
H67A H 0.8419 0.3384 0.9503 0.108 Uiso 1 1 calc GR . . . .
H67B H 0.9155 0.2746 1.0147 0.108 Uiso 1 1 calc GR . . . .
H67C H 0.9201 0.3740 0.9797 0.108 Uiso 1 1 calc GR . . . .
O9 O 0.77611(10) 0.33329(9) 1.08311(7) 0.0348(3) Uani 1 1 d . . . . .
C68 C 0.96769(17) 0.19005(15) 0.84520(11) 0.0405(5) Uani 1 1 d . . . G 3
C69 C 0.9112(2) 0.27406(19) 0.79110(14) 0.0704(8) Uani 1 1 d . . . G 3
H69A H 0.9416 0.2672 0.7499 0.106 Uiso 1 1 calc GR . . G 3
H69B H 0.9178 0.3282 0.7999 0.106 Uiso 1 1 calc GR . . G 3
H69C H 0.8373 0.2817 0.7881 0.106 Uiso 1 1 calc GR . . G 3
C70 C 1.05526(18) 0.19323(16) 0.88330(12) 0.0483(6) Uani 1 1 d . . . G 3
H70A H 1.0840 0.1355 0.9181 0.072 Uiso 1 1 calc GR . . G 3
H70B H 1.0290 0.2448 0.9024 0.072 Uiso 1 1 calc GR . . G 3
H70C H 1.1100 0.2014 0.8543 0.072 Uiso 1 1 calc GR . . G 3
O10 O 0.94442(13) 0.12224(12) 0.85678(10) 0.0624(5) Uani 1 1 d . . . G 3


_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
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C10A 1.394(7) . ?
C1 C10B 1.577(10) . ?
C1 N1 1.296(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(2) . ?
C2 N1 1.469(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N2 1.475(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(2) . ?
C4 N2 1.294(2) . ?
C5 C6 1.422(3) . ?
C5 C31 1.402(3) . ?
C6 H6 0.9500 . ?
C6 N3 1.297(3) . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 C8A 1.585(6) . ?
C7 C8B 1.463(14) . ?
C7 N3 1.478(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N4A 1.470(8) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B N4B 1.471(15) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.457(7) . ?
C9A N4A 1.300(6) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.395(12) . ?
C9B N4B 1.299(11) . ?
C10A C11A 1.382(8) . ?
C10B C11B 1.381(15) . ?
C11A H11A 0.9500 . ?
C11A N5A 1.333(5) . ?
C11B H11B 0.9500 . ?
C11B N5B 1.291(10) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.514(7) . ?
C12A N5A 1.483(5) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.523(14) . ?
C12B N5B 1.451(13) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.512(6) . ?
C14A N5A 1.469(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.466(13) . ?
C14B N5B 1.531(12) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 H16 0.9500 . ?
C16 C25 1.436(3) . ?
C16 N6 1.291(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(3) . ?
C17 N6 1.476(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N7 1.477(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.427(3) . ?
C19 N7 1.300(2) . ?
C20 C21 1.424(3) . ?
C20 C40 1.412(2) . ?
C21 H21 0.9500 . ?
C21 N8 1.303(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.518(2) . ?
C22 N8 1.470(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 N9 1.476(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.437(2) . ?
C24 N9 1.300(2) . ?
C25 C26 1.411(2) . ?
C26 H26 0.9500 . ?
C26 N10 1.319(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(3) . ?
C27 N10 1.470(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.506(3) . ?
C29 N10 1.481(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 N11 1.305(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.504(3) . ?
C32 N11 1.462(2) . ?
C33 C34 1.392(2) . ?
C33 C38 1.397(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.391(3) . ?
C37 C39 1.506(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 N12 1.473(2) . ?
C40 H40 0.9500 . ?
C40 N12 1.298(2) . ?
C71 C72 1.527(13) . ?
C71 C73 1.458(13) . ?
C71 O11 1.228(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
Cu1 N6 1.8879(15) . ?
Cu1 N7 1.8782(16) . ?
Cu1 N8 1.8910(14) . ?
Cu1 N9 1.8876(15) . ?
N1 Ni1A 1.841(3) . ?
N1 Ni1B 1.995(5) . ?
N2 Ni1A 1.910(3) . ?
N2 Ni1B 1.847(5) . ?
N3 Ni1A 1.934(3) . ?
N3 Ni1B 1.798(5) . ?
N4A Ni1A 1.887(5) . ?
N4B Ni1B 1.890(9) . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
C41A C42A 1.401(5) . ?
C41A C46A 1.390(6) . ?
C41A O8A 1.373(4) . ?
C41B C42B 1.335(19) . ?
C41B C46B 1.51(3) . ?
C41B O8B 1.369(16) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.391(5) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.387(18) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.380(5) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.370(18) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.401(5) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.437(19) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.399(5) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.324(18) . ?
C46A O1A 1.360(5) . ?
C46B O1B 1.30(2) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.507(5) . ?
C47A O1A 1.422(7) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.459(14) . ?
C47B O1B 1.50(3) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A O2A 1.437(6) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B O2B 1.43(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.489(3) . ?
C49 O2A 1.448(4) . ?
C49 O2B 1.433(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O3 1.4407(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.505(2) . ?
C51 O3 1.430(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O4 1.438(2) . ?
C53 C54 1.386(2) . ?
C53 C58 1.414(3) . ?
C53 O4 1.376(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(3) . ?
C58 O5 1.374(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.502(3) . ?
C59 O5 1.451(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 O6 1.423(3) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.503(5) . ?
C61A O6 1.453(4) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.41(2) . ?
C61B O6 1.388(13) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A O7A 1.430(4) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B O7B 1.415(11) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.493(4) . ?
C63A O7A 1.422(4) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.446(12) . ?
C63B O7B 1.372(18) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A O8A 1.426(4) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B O8B 1.496(18) . ?
F9A P2 1.5957(12) . ?
F10A P2 1.5958(13) . ?
F11A P2 1.5934(12) . ?
F12A P2 1.5892(14) . ?
P2 F7 1.6032 . ?
P2 F8 1.6024 . ?
P2 F9B 1.6026 . ?
P2 F10B 1.6028 . ?
P2 F11B 1.6032 . ?
P2 F12B 1.6019 . ?
F3A P1 1.5695(16) . ?
F4A P1 1.5864(14) . ?
F5A P1 1.5831(17) . ?
F6A P1 1.6011(15) . ?
P1 F1 1.5917 . ?
P1 F2 1.5934 . ?
P1 F3B 1.5920 . ?
P1 F4B 1.5932 . ?
P1 F5B 1.5952 . ?
P1 F6B 1.5934 . ?
F19A P4A 1.627(4) . ?
F19B P4B 1.589(8) . ?
F20A P4A 1.586(4) . ?
F20B P4B 1.651(9) . ?
F21A P4A 1.585(4) . ?
F21B P4B 1.562(9) . ?
F22A P4A 1.602(3) . ?
F22B P4B 1.597(7) . ?
F23A P4A 1.596(3) . ?
F23B P4B 1.606(8) . ?
F24A P4A 1.600(3) . ?
F24B P4B 1.589(8) . ?
F13A P3A 1.612(3) . ?
F14A P3A 1.577(4) . ?
F15A P3A 1.593(3) . ?
F16A P3A 1.570(3) . ?
F17A P3A 1.591(4) . ?
F18A P3A 1.609(3) . ?
P3B F13B 1.598(3) . ?
P3B F14B 1.598(3) . ?
P3B F15B 1.598(3) . ?
P3B F16B 1.599(3) . ?
P3B F17B 1.598(3) . ?
P3B F18B 1.598(3) . ?
C65 C66 1.486(3) . ?
C65 C67 1.484(3) . ?
C65 O9 1.214(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.498(3) . ?
C68 C70 1.499(3) . ?
C68 O10 1.208(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
C10A C1 H1A 115.5 . . ?
C10B C1 H1B 123.2 . . ?
N1 C1 H1A 115.5 . . ?
N1 C1 H1B 123.2 . . ?
N1 C1 C10A 129.1(3) . . ?
N1 C1 C10B 113.6(4) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
N1 C2 H2A 110.4 . . ?
N1 C2 H2B 110.4 . . ?
N1 C2 C3 106.86(15) . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N2 C3 C2 106.47(14) . . ?
N2 C3 H3A 110.4 . . ?
N2 C3 H3B 110.4 . . ?
C5 C4 H4 117.8 . . ?
N2 C4 H4 117.8 . . ?
N2 C4 C5 124.38(16) . . ?
C6 C5 C4 122.71(17) . . ?
C31 C5 C4 119.95(16) . . ?
C31 C5 C6 117.25(17) . . ?
C5 C6 H6 117.7 . . ?
N3 C6 C5 124.60(18) . . ?
N3 C6 H6 117.7 . . ?
H7BC C7 H7BD 109.0 . . ?
H7AA C7 H7AB 108.4 . . ?
C8A C7 H7AA 110.1 . . ?
C8A C7 H7AB 110.1 . . ?
C8B C7 H7BC 110.9 . . ?
C8B C7 H7BD 110.9 . . ?
C8B C7 N3 104.1(5) . . ?
N3 C7 H7BC 110.9 . . ?
N3 C7 H7BD 110.9 . . ?
N3 C7 H7AA 110.1 . . ?
N3 C7 H7AB 110.1 . . ?
N3 C7 C8A 108.0(3) . . ?
C7 C8A H8AA 109.9 . . ?
C7 C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
N4A C8A C7 109.1(4) . . ?
N4A C8A H8AA 109.9 . . ?
N4A C8A H8AB 109.9 . . ?
C7 C8B H8BA 111.5 . . ?
C7 C8B H8BB 111.5 . . ?
C7 C8B N4B 101.4(8) . . ?
H8BA C8B H8BB 109.3 . . ?
N4B C8B H8BA 111.5 . . ?
N4B C8B H8BB 111.5 . . ?
C10A C9A H9A 117.5 . . ?
N4A C9A H9A 117.5 . . ?
N4A C9A C10A 125.0(6) . . ?
C10B C9B H9B 117.5 . . ?
N4B C9B H9B 117.5 . . ?
N4B C9B C10B 125.0(11) . . ?
C1 C10A C9A 117.1(5) . . ?
C11A C10A C1 130.1(5) . . ?
C11A C10A C9A 112.2(6) . . ?
C9B C10B C1 128.7(9) . . ?
C11B C10B C1 119.5(7) . . ?
C11B C10B C9B 111.7(9) . . ?
C10A C11A H11A 115.1 . . ?
N5A C11A C10A 129.8(4) . . ?
N5A C11A H11A 115.1 . . ?
C10B C11B H11B 115.4 . . ?
N5B C11B C10B 129.3(9) . . ?
N5B C11B H11B 115.4 . . ?
H12A C12A H12B 107.5 . . ?
C13A C12A H12A 108.5 . . ?
C13A C12A H12B 108.5 . . ?
N5A C12A H12A 108.5 . . ?
N5A C12A H12B 108.5 . . ?
N5A C12A C13A 115.0(4) . . ?
H12C C12B H12D 107.4 . . ?
C13B C12B H12C 108.2 . . ?
C13B C12B H12D 108.2 . . ?
N5B C12B H12C 108.2 . . ?
N5B C12B H12D 108.2 . . ?
N5B C12B C13B 116.3(10) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H14A C14A H14B 107.5 . . ?
C15A C14A H14A 108.4 . . ?
C15A C14A H14B 108.4 . . ?
N5A C14A H14A 108.4 . . ?
N5A C14A H14B 108.4 . . ?
N5A C14A C15A 115.5(4) . . ?
H14C C14B H14D 107.7 . . ?
C15B C14B H14C 108.8 . . ?
C15B C14B H14D 108.8 . . ?
C15B C14B N5B 113.6(9) . . ?
N5B C14B H14C 108.8 . . ?
N5B C14B H14D 108.8 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C25 C16 H16 117.9 . . ?
N6 C16 H16 117.9 . . ?
N6 C16 C25 124.16(16) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
N6 C17 H17A 110.1 . . ?
N6 C17 H17B 110.1 . . ?
N6 C17 C18 107.87(18) . . ?
C17 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
N7 C18 C17 107.11(17) . . ?
N7 C18 H18A 110.3 . . ?
N7 C18 H18B 110.3 . . ?
C20 C19 H19 117.7 . . ?
N7 C19 H19 117.7 . . ?
N7 C19 C20 124.59(18) . . ?
C21 C20 C19 122.73(16) . . ?
C40 C20 C19 114.56(17) . . ?
C40 C20 C21 122.33(17) . . ?
C20 C21 H21 118.1 . . ?
N8 C21 C20 123.88(17) . . ?
N8 C21 H21 118.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
N8 C22 H22A 110.1 . . ?
N8 C22 H22B 110.1 . . ?
N8 C22 C23 107.90(14) . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
N9 C23 C22 108.07(14) . . ?
N9 C23 H23A 110.1 . . ?
N9 C23 H23B 110.1 . . ?
C25 C24 H24 117.4 . . ?
N9 C24 H24 117.4 . . ?
N9 C24 C25 125.27(16) . . ?
C16 C25 C24 120.99(15) . . ?
C26 C25 C16 125.66(16) . . ?
C26 C25 C24 113.32(15) . . ?
C25 C26 H26 113.8 . . ?
N10 C26 C25 132.42(17) . . ?
N10 C26 H26 113.8 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N10 C27 H27A 109.2 . . ?
N10 C27 H27B 109.2 . . ?
N10 C27 C28 112.13(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
N10 C29 H29A 109.0 . . ?
N10 C29 H29B 109.0 . . ?
N10 C29 C30 112.82(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C31 H31 116.9 . . ?
N11 C31 C5 126.29(17) . . ?
N11 C31 H31 116.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
N11 C32 H32A 108.8 . . ?
N11 C32 H32B 108.8 . . ?
N11 C32 C33 113.58(15) . . ?
C34 C33 C32 119.06(16) . . ?
C34 C33 C38 118.96(18) . . ?
C38 C33 C32 121.89(16) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.73(17) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.06(18) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.43(17) . . ?
C36 C37 C39 119.04(18) . . ?
C38 C37 C39 121.32(16) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.66(17) . . ?
C37 C38 H38 119.7 . . ?
C37 C39 H39A 108.8 . . ?
C37 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N12 C39 C37 113.80(15) . . ?
N12 C39 H39A 108.8 . . ?
N12 C39 H39B 108.8 . . ?
C20 C40 H40 115.5 . . ?
N12 C40 C20 128.93(18) . . ?
N12 C40 H40 115.5 . . ?
C73 C71 C72 115.7(9) . . ?
O11 C71 C72 122.2(9) . . ?
O11 C71 C73 122.0(9) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 Cu1 N8 179.06(7) . . ?
N7 Cu1 N6 86.33(7) . . ?
N7 Cu1 N8 94.19(7) . . ?
N7 Cu1 N9 178.37(7) . . ?
N9 Cu1 N6 93.19(6) . . ?
N9 Cu1 N8 86.31(6) . . ?
C1 N1 C2 120.15(18) . . ?
C1 N1 Ni1A 125.82(17) . . ?
C1 N1 Ni1B 130.3(2) . . ?
C2 N1 Ni1A 113.92(14) . . ?
C2 N1 Ni1B 109.29(17) . . ?
C3 N2 Ni1A 110.96(13) . . ?
C3 N2 Ni1B 117.21(18) . . ?
C4 N2 C3 120.22(15) . . ?
C4 N2 Ni1A 128.38(14) . . ?
C4 N2 Ni1B 122.54(18) . . ?
C6 N3 C7 121.09(18) . . ?
C6 N3 Ni1A 127.39(15) . . ?
C6 N3 Ni1B 123.4(2) . . ?
C7 N3 Ni1A 111.17(16) . . ?
C7 N3 Ni1B 115.4(2) . . ?
C8A N4A Ni1A 112.1(3) . . ?
C9A N4A C8A 121.2(5) . . ?
C9A N4A Ni1A 126.7(4) . . ?
C8B N4B Ni1B 112.9(7) . . ?
C9B N4B C8B 121.3(9) . . ?
C9B N4B Ni1B 125.8(9) . . ?
C11A N5A C12A 124.7(4) . . ?
C11A N5A C14A 122.4(4) . . ?
C14A N5A C12A 112.9(4) . . ?
C11B N5B C12B 126.9(9) . . ?
C11B N5B C14B 117.4(9) . . ?
C12B N5B C14B 114.0(9) . . ?
C16 N6 C17 119.11(16) . . ?
C16 N6 Cu1 128.32(13) . . ?
C17 N6 Cu1 112.55(12) . . ?
C18 N7 Cu1 113.42(12) . . ?
C19 N7 C18 119.87(17) . . ?
C19 N7 Cu1 126.70(14) . . ?
C21 N8 C22 119.86(15) . . ?
C21 N8 Cu1 127.00(13) . . ?
C22 N8 Cu1 112.95(11) . . ?
C23 N9 Cu1 112.86(11) . . ?
C24 N9 C23 120.15(15) . . ?
C24 N9 Cu1 126.95(12) . . ?
C26 N10 C27 125.12(15) . . ?
C26 N10 C29 119.62(15) . . ?
C27 N10 C29 115.26(13) . . ?
C31 N11 C32 124.08(16) . . ?
C31 N11 H11 118.0 . . ?
C32 N11 H11 118.0 . . ?
C39 N12 H12 118.9 . . ?
C40 N12 C39 122.19(17) . . ?
C40 N12 H12 118.9 . . ?
N1 Ni1A N2 86.01(12) . . ?
N1 Ni1A N3 173.97(16) . . ?
N1 Ni1A N4A 93.2(2) . . ?
N2 Ni1A N3 92.14(12) . . ?
N4A Ni1A N2 178.5(2) . . ?
N4A Ni1A N3 88.55(19) . . ?
N2 Ni1B N1 83.42(19) . . ?
N2 Ni1B N4B 177.0(3) . . ?
N3 Ni1B N1 167.4(3) . . ?
N3 Ni1B N2 98.9(2) . . ?
N3 Ni1B N4B 82.3(4) . . ?
N4B Ni1B N1 94.8(4) . . ?
C46A C41A C42A 119.8(3) . . ?
O8A C41A C42A 124.9(3) . . ?
O8A C41A C46A 115.3(3) . . ?
C42B C41B C46B 118.9(15) . . ?
C42B C41B O8B 129.7(16) . . ?
O8B C41B C46B 111.3(13) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.1(3) . . ?
C43A C42A H42A 119.9 . . ?
C41B C42B H42B 118.2 . . ?
C41B C42B C43B 123.5(15) . . ?
C43B C42B H42B 118.2 . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A C42A 120.3(3) . . ?
C44A C43A H43A 119.8 . . ?
C42B C43B H43B 119.8 . . ?
C44B C43B C42B 120.4(12) . . ?
C44B C43B H43B 119.8 . . ?
C43A C44A H44A 120.1 . . ?
C43A C44A C45A 119.8(3) . . ?
C45A C44A H44A 120.1 . . ?
C43B C44B H44B 122.2 . . ?
C43B C44B C45B 115.7(13) . . ?
C45B C44B H44B 122.2 . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A C44A 120.2(4) . . ?
C46A C45A H45A 119.9 . . ?
C44B C45B H45B 116.4 . . ?
C46B C45B C44B 127.2(17) . . ?
C46B C45B H45B 116.4 . . ?
C41A C46A C45A 119.6(3) . . ?
O1A C46A C41A 116.3(4) . . ?
O1A C46A C45A 124.0(4) . . ?
C45B C46B C41B 114.2(17) . . ?
O1B C46B C41B 115.8(15) . . ?
O1B C46B C45B 130(2) . . ?
H47A C47A H47B 108.4 . . ?
C48A C47A H47A 110.1 . . ?
C48A C47A H47B 110.1 . . ?
O1A C47A H47A 110.1 . . ?
O1A C47A H47B 110.1 . . ?
O1A C47A C48A 108.1(5) . . ?
H47C C47B H47D 108.7 . . ?
C48B C47B H47C 110.5 . . ?
C48B C47B H47D 110.5 . . ?
C48B C47B O1B 106.1(17) . . ?
O1B C47B H47C 110.5 . . ?
O1B C47B H47D 110.5 . . ?
C47A C48A H48A 109.0 . . ?
C47A C48A H48B 109.0 . . ?
H48A C48A H48B 107.8 . . ?
O2A C48A C47A 112.7(5) . . ?
O2A C48A H48A 109.0 . . ?
O2A C48A H48B 109.0 . . ?
C47B C48B H48C 108.8 . . ?
C47B C48B H48D 108.8 . . ?
H48C C48B H48D 107.7 . . ?
O2B C48B C47B 114(2) . . ?
O2B C48B H48C 108.8 . . ?
O2B C48B H48D 108.8 . . ?
H49A C49 H49B 108.0 . . ?
H49C C49 H49D 109.3 . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C50 C49 H49C 111.5 . . ?
C50 C49 H49D 111.5 . . ?
O2A C49 H49A 109.3 . . ?
O2A C49 H49B 109.3 . . ?
O2A C49 C50 111.4(4) . . ?
O2B C49 H49C 111.5 . . ?
O2B C49 H49D 111.5 . . ?
O2B C49 C50 101.5(13) . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
O3 C50 C49 109.12(15) . . ?
O3 C50 H50A 109.9 . . ?
O3 C50 H50B 109.9 . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
O3 C51 H51A 109.7 . . ?
O3 C51 H51B 109.7 . . ?
O3 C51 C52 109.77(14) . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.3 . . ?
O4 C52 C51 108.61(14) . . ?
O4 C52 H52A 110.0 . . ?
O4 C52 H52B 110.0 . . ?
C54 C53 C58 119.46(17) . . ?
O4 C53 C54 125.18(16) . . ?
O4 C53 C58 115.36(15) . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.19(18) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.22(18) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.69(19) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.57(19) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C53 119.84(17) . . ?
O5 C58 C53 115.74(16) . . ?
O5 C58 C57 124.42(17) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
O5 C59 H59A 110.1 . . ?
O5 C59 H59B 110.1 . . ?
O5 C59 C60 107.87(16) . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
O6 C60 C59 114.13(19) . . ?
O6 C60 H60A 108.7 . . ?
O6 C60 H60B 108.7 . . ?
H61A C61A H61B 107.8 . . ?
C62A C61A H61A 109.1 . . ?
C62A C61A H61B 109.1 . . ?
O6 C61A H61A 109.1 . . ?
O6 C61A H61B 109.1 . . ?
O6 C61A C62A 112.7(3) . . ?
H61C C61B H61D 110.6 . . ?
C62B C61B H61C 113.3 . . ?
C62B C61B H61D 113.3 . . ?
O6 C61B H61C 113.3 . . ?
O6 C61B H61D 113.3 . . ?
O6 C61B C62B 91.9(12) . . ?
C61A C62A H62A 109.9 . . ?
C61A C62A H62B 109.9 . . ?
H62A C62A H62B 108.3 . . ?
O7A C62A C61A 109.2(3) . . ?
O7A C62A H62A 109.9 . . ?
O7A C62A H62B 109.9 . . ?
C61B C62B H62C 108.5 . . ?
C61B C62B H62D 108.5 . . ?
C61B C62B O7B 115.2(14) . . ?
H62C C62B H62D 107.5 . . ?
O7B C62B H62C 108.5 . . ?
O7B C62B H62D 108.5 . . ?
H63A C63A H63B 108.4 . . ?
C64A C63A H63A 110.1 . . ?
C64A C63A H63B 110.1 . . ?
O7A C63A H63A 110.1 . . ?
O7A C63A H63B 110.1 . . ?
O7A C63A C64A 108.2(3) . . ?
H63C C63B H63D 108.0 . . ?
C64B C63B H63C 109.4 . . ?
C64B C63B H63D 109.4 . . ?
O7B C63B H63C 109.4 . . ?
O7B C63B H63D 109.4 . . ?
O7B C63B C64B 111.4(12) . . ?
C63A C64A H64A 109.8 . . ?
C63A C64A H64B 109.8 . . ?
H64A C64A H64B 108.3 . . ?
O8A C64A C63A 109.4(3) . . ?
O8A C64A H64A 109.8 . . ?
O8A C64A H64B 109.8 . . ?
C63B C64B H64C 109.8 . . ?
C63B C64B H64D 109.8 . . ?
C63B C64B O8B 109.5(11) . . ?
H64C C64B H64D 108.2 . . ?
O8B C64B H64C 109.8 . . ?
O8B C64B H64D 109.8 . . ?
C46A O1A C47A 117.9(3) . . ?
C46B O1B C47B 115.8(14) . . ?
C48A O2A C49 113.4(5) . . ?
C48B O2B C49 104.0(19) . . ?
C51 O3 C50 111.30(13) . . ?
C53 O4 C52 116.75(13) . . ?
C58 O5 C59 116.05(14) . . ?
C60 O6 C61A 115.1(2) . . ?
C61B O6 C60 98.8(9) . . ?
C63A O7A C62A 111.7(3) . . ?
C63B O7B C62B 116.0(12) . . ?
C41A O8A C64A 118.1(3) . . ?
C41B O8B C64B 116.3(12) . . ?
F9A P2 F10A 89.46(8) . . ?
F11A P2 F9A 178.45(8) . . ?
F11A P2 F10A 89.34(8) . . ?
F12A P2 F9A 90.50(8) . . ?
F12A P2 F10A 179.78(9) . . ?
F12A P2 F11A 90.70(8) . . ?
F7 P2 F11B 90.0 . . ?
F8 P2 F7 180.0 . . ?
F8 P2 F9B 90.1 . . ?
F8 P2 F10B 90.1 . . ?
F8 P2 F11B 90.0 . . ?
F9B P2 F7 89.9 . . ?
F9B P2 F10B 89.9 . . ?
F9B P2 F11B 179.9 . . ?
F10B P2 F7 89.9 . . ?
F10B P2 F11B 90.0 . . ?
F12B P2 F7 90.0 . . ?
F12B P2 F8 90.0 . . ?
F12B P2 F9B 90.1 . . ?
F12B P2 F10B 179.9 . . ?
F12B P2 F11B 90.0 . . ?
F3A P1 F4A 90.72(10) . . ?
F3A P1 F5A 178.18(11) . . ?
F3A P1 F6A 89.27(9) . . ?
F4A P1 F6A 178.77(9) . . ?
F5A P1 F4A 89.52(11) . . ?
F5A P1 F6A 90.45(11) . . ?
F1 P1 F2 179.9 . . ?
F1 P1 F3B 90.1 . . ?
F1 P1 F4B 90.0 . . ?
F1 P1 F5B 90.0 . . ?
F1 P1 F6B 90.0 . . ?
F2 P1 F5B 89.9 . . ?
F3B P1 F2 90.0 . . ?
F3B P1 F4B 90.0 . . ?
F3B P1 F5B 179.9 . . ?
F3B P1 F6B 90.0 . . ?
F4B P1 F2 90.0 . . ?
F4B P1 F5B 89.9 . . ?
F4B P1 F6B 180.0 . . ?
F6B P1 F2 90.0 . . ?
F6B P1 F5B 90.0 . . ?
F20A P4A F19A 176.0(2) . . ?
F20A P4A F22A 90.8(2) . . ?
F20A P4A F23A 88.4(2) . . ?
F20A P4A F24A 89.3(2) . . ?
F21A P4A F19A 91.8(3) . . ?
F21A P4A F20A 92.2(2) . . ?
F21A P4A F22A 91.1(2) . . ?
F21A P4A F23A 179.0(3) . . ?
F21A P4A F24A 89.4(2) . . ?
F22A P4A F19A 89.72(17) . . ?
F23A P4A F19A 87.7(2) . . ?
F23A P4A F22A 89.66(15) . . ?
F23A P4A F24A 89.82(17) . . ?
F24A P4A F19A 90.2(2) . . ?
F24A P4A F22A 179.5(2) . . ?
F19B P4B F20B 175.9(6) . . ?
F19B P4B F22B 90.5(5) . . ?
F19B P4B F23B 89.7(5) . . ?
F21B P4B F19B 88.7(5) . . ?
F21B P4B F20B 87.5(6) . . ?
F21B P4B F22B 88.1(6) . . ?
F21B P4B F23B 177.5(6) . . ?
F21B P4B F24B 91.1(6) . . ?
F22B P4B F20B 87.6(5) . . ?
F22B P4B F23B 90.0(5) . . ?
F23B P4B F20B 94.0(6) . . ?
F24B P4B F19B 89.8(6) . . ?
F24B P4B F20B 92.0(6) . . ?
F24B P4B F22B 179.1(6) . . ?
F24B P4B F23B 90.8(5) . . ?
F14A P3A F13A 177.7(2) . . ?
F14A P3A F15A 89.55(18) . . ?
F14A P3A F17A 91.23(15) . . ?
F14A P3A F18A 89.3(2) . . ?
F15A P3A F13A 89.00(16) . . ?
F15A P3A F18A 88.84(17) . . ?
F16A P3A F13A 90.3(2) . . ?
F16A P3A F14A 91.6(2) . . ?
F16A P3A F15A 91.68(17) . . ?
F16A P3A F17A 90.8(2) . . ?
F16A P3A F18A 178.9(2) . . ?
F17A P3A F13A 90.14(18) . . ?
F17A P3A F15A 177.36(18) . . ?
F17A P3A F18A 88.64(15) . . ?
F18A P3A F13A 88.79(18) . . ?
F13B P3B F14B 180.0 . . ?
F13B P3B F15B 90.0 . . ?
F13B P3B F16B 90.0 . . ?
F14B P3B F16B 90.0 . . ?
F15B P3B F14B 90.0 . . ?
F15B P3B F16B 90.0 . . ?
F17B P3B F13B 90.0 . . ?
F17B P3B F14B 90.0 . . ?
F17B P3B F15B 179.94(6) . . ?
F17B P3B F16B 89.9 . . ?
F18B P3B F13B 90.0 . . ?
F18B P3B F14B 90.0 . . ?
F18B P3B F15B 90.0 . . ?
F18B P3B F16B 180.0 . . ?
F18B P3B F17B 90.1 . . ?
C67 C65 C66 117.2(2) . . ?
O9 C65 C66 121.4(2) . . ?
O9 C65 C67 121.5(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C70 117.2(2) . . ?
O10 C68 C69 121.1(2) . . ?
O10 C68 C70 121.6(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C10A C11A N5A -20.1(10) . . . . ?
C1 C10B C11B N5B -16(2) . . . . ?
C1 N1 Ni1A N2 -165.95(18) . . . . ?
C1 N1 Ni1A N4A 15.4(2) . . . . ?
C2 C3 N2 C4 151.74(16) . . . . ?
C2 C3 N2 Ni1A -35.23(18) . . . . ?
C2 C3 N2 Ni1B -26.4(2) . . . . ?
C2 N1 Ni1A N2 10.30(16) . . . . ?
C2 N1 Ni1A N4A -168.40(19) . . . . ?
C3 C2 N1 C1 144.37(18) . . . . ?
C3 C2 N1 Ni1A -32.1(2) . . . . ?
C3 C2 N1 Ni1B -40.5(2) . . . . ?
C3 N2 Ni1B N1 3.3(2) . . . . ?
C3 N2 Ni1B N3 -164.20(16) . . . . ?
C4 C5 C6 N3 6.9(3) . . . . ?
C4 C5 C31 N11 -10.4(3) . . . . ?
C4 N2 Ni1B N1 -174.80(15) . . . . ?
C4 N2 Ni1B N3 17.7(3) . . . . ?
C5 C4 N2 C3 174.53(16) . . . . ?
C5 C4 N2 Ni1A 2.8(3) . . . . ?
C5 C4 N2 Ni1B -7.5(3) . . . . ?
C5 C6 N3 C7 -174.2(2) . . . . ?
C5 C6 N3 Ni1A -1.6(3) . . . . ?
C5 C6 N3 Ni1B 9.1(3) . . . . ?
C5 C31 N11 C32 173.31(17) . . . . ?
C6 C5 C31 N11 173.07(18) . . . . ?
C6 N3 Ni1B N1 -118.0(12) . . . . ?
C6 N3 Ni1B N2 -18.5(3) . . . . ?
C6 N3 Ni1B N4B 164.3(3) . . . . ?
C7 C8A N4A C9A -153.6(5) . . . . ?
C7 C8A N4A Ni1A 28.9(5) . . . . ?
C7 C8B N4B C9B -136.3(9) . . . . ?
C7 C8B N4B Ni1B 43.3(9) . . . . ?
C7 N3 Ni1B N1 65.2(13) . . . . ?
C7 N3 Ni1B N2 164.64(19) . . . . ?
C7 N3 Ni1B N4B -12.5(3) . . . . ?
C8A C7 N3 C6 -158.9(3) . . . . ?
C8A C7 N3 Ni1A 27.4(3) . . . . ?
C8A N4A Ni1A N1 162.7(4) . . . . ?
C8A N4A Ni1A N3 -11.5(4) . . . . ?
C8B C7 N3 C6 -136.9(5) . . . . ?
C8B C7 N3 Ni1B 40.0(5) . . . . ?
C8B N4B Ni1B N1 173.9(8) . . . . ?
C8B N4B Ni1B N3 -18.5(8) . . . . ?
C9A C10A C11A N5A 168.9(5) . . . . ?
C9A N4A Ni1A N1 -14.6(5) . . . . ?
C9A N4A Ni1A N3 171.2(5) . . . . ?
C9B C10B C11B N5B 166.1(12) . . . . ?
C9B N4B Ni1B N1 -6.5(10) . . . . ?
C9B N4B Ni1B N3 161.2(10) . . . . ?
C10A C1 N1 C2 179.0(4) . . . . ?
C10A C1 N1 Ni1A -5.0(5) . . . . ?
C10A C9A N4A C8A -173.8(5) . . . . ?
C10A C9A N4A Ni1A 3.3(8) . . . . ?
C10A C11A N5A C12A -10.5(9) . . . . ?
C10A C11A N5A C14A 171.6(5) . . . . ?
C10B C1 N1 C2 164.7(6) . . . . ?
C10B C1 N1 Ni1B -9.3(6) . . . . ?
C10B C9B N4B C8B 176.2(12) . . . . ?
C10B C9B N4B Ni1B -3.4(17) . . . . ?
C10B C11B N5B C12B -5(2) . . . . ?
C10B C11B N5B C14B -169.0(11) . . . . ?
C13A C12A N5A C11A 103.0(6) . . . . ?
C13A C12A N5A C14A -78.9(5) . . . . ?
C13B C12B N5B C11B 98.1(13) . . . . ?
C13B C12B N5B C14B -97.7(10) . . . . ?
C15A C14A N5A C11A 11.9(6) . . . . ?
C15A C14A N5A C12A -166.3(3) . . . . ?
C15B C14B N5B C11B -142.3(10) . . . . ?
C15B C14B N5B C12B 51.9(11) . . . . ?
C16 C25 C26 N10 -10.2(3) . . . . ?
C17 C18 N7 C19 150.9(2) . . . . ?
C17 C18 N7 Cu1 -30.1(3) . . . . ?
C18 C17 N6 C16 150.1(2) . . . . ?
C18 C17 N6 Cu1 -30.8(2) . . . . ?
C19 C20 C21 N8 6.2(3) . . . . ?
C19 C20 C40 N12 178.9(2) . . . . ?
C20 C19 N7 C18 174.2(2) . . . . ?
C20 C19 N7 Cu1 -4.7(3) . . . . ?
C20 C21 N8 C22 -172.77(17) . . . . ?
C20 C21 N8 Cu1 1.7(3) . . . . ?
C20 C40 N12 C39 -170.15(19) . . . . ?
C21 C20 C40 N12 5.8(3) . . . . ?
C22 C23 N9 C24 -152.99(16) . . . . ?
C22 C23 N9 Cu1 29.20(18) . . . . ?
C23 C22 N8 C21 -154.99(16) . . . . ?
C23 C22 N8 Cu1 29.80(18) . . . . ?
C24 C25 C26 N10 171.80(19) . . . . ?
C25 C16 N6 C17 175.9(2) . . . . ?
C25 C16 N6 Cu1 -3.0(3) . . . . ?
C25 C24 N9 C23 -174.50(17) . . . . ?
C25 C24 N9 Cu1 3.0(3) . . . . ?
C25 C26 N10 C27 -1.7(3) . . . . ?
C25 C26 N10 C29 178.19(18) . . . . ?
C28 C27 N10 C26 88.6(2) . . . . ?
C28 C27 N10 C29 -91.29(19) . . . . ?
C30 C29 N10 C26 107.11(19) . . . . ?
C30 C29 N10 C27 -73.0(2) . . . . ?
C31 C5 C6 N3 -176.74(19) . . . . ?
C32 C33 C34 C35 177.06(17) . . . . ?
C32 C33 C38 C37 -176.11(16) . . . . ?
C33 C32 N11 C31 127.78(19) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C33 C38 C37 0.4(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C35 C36 C37 C39 -174.07(18) . . . . ?
C36 C37 C38 C33 -1.0(3) . . . . ?
C36 C37 C39 N12 -135.67(19) . . . . ?
C37 C39 N12 C40 -116.5(2) . . . . ?
C38 C33 C34 C35 0.4(3) . . . . ?
C38 C37 C39 N12 49.6(3) . . . . ?
C39 C37 C38 C33 173.68(16) . . . . ?
C40 C20 C21 N8 178.79(18) . . . . ?
N1 C1 C10A C9A -11.5(7) . . . . ?
N1 C1 C10A C11A 177.8(5) . . . . ?
N1 C1 C10B C9B -4.9(14) . . . . ?
N1 C1 C10B C11B 177.7(9) . . . . ?
N1 C2 C3 N2 41.95(19) . . . . ?
N2 C4 C5 C6 -7.5(3) . . . . ?
N2 C4 C5 C31 176.18(17) . . . . ?
N3 C7 C8A N4A -36.2(4) . . . . ?
N3 C7 C8B N4B -49.1(7) . . . . ?
N4A C9A C10A C1 12.0(8) . . . . ?
N4A C9A C10A C11A -175.6(5) . . . . ?
N4B C9B C10B C1 12.0(19) . . . . ?
N4B C9B C10B C11B -170.4(11) . . . . ?
N6 C16 C25 C24 -6.7(3) . . . . ?
N6 C16 C25 C26 175.48(19) . . . . ?
N6 C17 C18 N7 37.9(3) . . . . ?
N6 Cu1 N7 C18 11.09(18) . . . . ?
N6 Cu1 N7 C19 -170.0(2) . . . . ?
N6 Cu1 N9 C23 168.53(13) . . . . ?
N6 Cu1 N9 C24 -9.10(17) . . . . ?
N7 C19 C20 C21 -4.7(3) . . . . ?
N7 C19 C20 C40 -177.8(2) . . . . ?
N7 Cu1 N6 C16 -169.2(2) . . . . ?
N7 Cu1 N6 C17 11.81(16) . . . . ?
N7 Cu1 N8 C21 -7.81(17) . . . . ?
N7 Cu1 N8 C22 166.98(13) . . . . ?
N8 C22 C23 N9 -36.91(19) . . . . ?
N8 Cu1 N7 C18 -169.69(18) . . . . ?
N8 Cu1 N7 C19 9.3(2) . . . . ?
N8 Cu1 N9 C23 -10.67(12) . . . . ?
N8 Cu1 N9 C24 171.70(16) . . . . ?
N9 C24 C25 C16 6.7(3) . . . . ?
N9 C24 C25 C26 -175.21(17) . . . . ?
N9 Cu1 N6 C16 9.23(19) . . . . ?
N9 Cu1 N6 C17 -169.75(16) . . . . ?
N9 Cu1 N8 C21 173.74(16) . . . . ?
N9 Cu1 N8 C22 -11.46(12) . . . . ?
N11 C32 C33 C34 143.86(16) . . . . ?
N11 C32 C33 C38 -39.6(2) . . . . ?
C41A C42A C43A C44A -3.8(5) . . . . ?
C41A C46A O1A C47A -172.7(5) . . . . ?
C41B C42B C43B C44B -2.2(18) . . . . ?
C41B C46B O1B C47B -163(2) . . . . ?
C42A C41A C46A C45A 1.1(6) . . . . ?
C42A C41A C46A O1A -177.8(4) . . . . ?
C42A C41A O8A C64A -9.8(5) . . . . ?
C42A C43A C44A C45A 0.3(5) . . . . ?
C42B C41B C46B C45B 0(3) . . . . ?
C42B C41B C46B O1B 176.9(17) . . . . ?
C42B C41B O8B C64B -12(2) . . . . ?
C42B C43B C44B C45B 0.1(16) . . . . ?
C43A C44A C45A C46A 3.9(5) . . . . ?
C43B C44B C45B C46B 2(2) . . . . ?
C44A C45A C46A C41A -4.6(6) . . . . ?
C44A C45A C46A O1A 174.2(4) . . . . ?
C44B C45B C46B C41B -2(3) . . . . ?
C44B C45B C46B O1B -178.5(19) . . . . ?
C45A C46A O1A C47A 8.4(7) . . . . ?
C45B C46B O1B C47B 14(4) . . . . ?
C46A C41A C42A C43A 3.1(6) . . . . ?
C46A C41A O8A C64A 171.9(3) . . . . ?
C46B C41B C42B C43B 2(2) . . . . ?
C46B C41B O8B C64B 168.9(14) . . . . ?
C47A C48A O2A C49 87.5(8) . . . . ?
C47B C48B O2B C49 81(3) . . . . ?
C48A C47A O1A C46A 178.5(5) . . . . ?
C48B C47B O1B C46B 171(2) . . . . ?
C49 C50 O3 C51 164.87(14) . . . . ?
C50 C49 O2A C48A -168.6(5) . . . . ?
C50 C49 O2B C48B -170.4(17) . . . . ?
C51 C52 O4 C53 177.22(15) . . . . ?
C52 C51 O3 C50 -173.54(14) . . . . ?
C53 C54 C55 C56 -0.9(3) . . . . ?
C53 C58 O5 C59 -178.39(17) . . . . ?
C54 C53 C58 C57 -1.5(3) . . . . ?
C54 C53 C58 O5 177.62(17) . . . . ?
C54 C53 O4 C52 -4.8(3) . . . . ?
C54 C55 C56 C57 -0.5(3) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
C56 C57 C58 C53 0.1(3) . . . . ?
C56 C57 C58 O5 -178.9(2) . . . . ?
C57 C58 O5 C59 0.7(3) . . . . ?
C58 C53 C54 C55 1.9(3) . . . . ?
C58 C53 O4 C52 175.42(16) . . . . ?
C59 C60 O6 C61A 86.8(3) . . . . ?
C59 C60 O6 C61B 98.9(10) . . . . ?
C60 C59 O5 C58 -178.26(18) . . . . ?
C61A C62A O7A C63A 173.6(3) . . . . ?
C61B C62B O7B C63B 169.6(13) . . . . ?
C62A C61A O6 C60 -171.1(3) . . . . ?
C62B C61B O6 C60 -177.4(10) . . . . ?
C63A C64A O8A C41A 172.3(3) . . . . ?
C63B C64B O8B C41B 174.7(13) . . . . ?
C64A C63A O7A C62A -178.1(3) . . . . ?
C64B C63B O7B C62B -172.8(12) . . . . ?
O1A C47A C48A O2A 74.3(7) . . . . ?
O1B C47B C48B O2B 69(3) . . . . ?
O2A C49 C50 O3 68.0(4) . . . . ?
O2B C49 C50 O3 76.3(15) . . . . ?
O3 C51 C52 O4 -76.06(17) . . . . ?
O4 C53 C54 C55 -177.85(18) . . . . ?
O4 C53 C58 C57 178.26(18) . . . . ?
O4 C53 C58 O5 -2.6(3) . . . . ?
O5 C59 C60 O6 77.0(2) . . . . ?
O6 C61A C62A O7A 75.4(4) . . . . ?
O6 C61B C62B O7B 66.9(16) . . . . ?
O7A C63A C64A O8A -79.8(3) . . . . ?
O7B C63B C64B O8B -73.4(15) . . . . ?
O8A C41A C42A C43A -175.2(3) . . . . ?
O8A C41A C46A C45A 179.5(4) . . . . ?
O8A C41A C46A O1A 0.6(6) . . . . ?
O8B C41B C42B C43B -177.3(14) . . . . ?
O8B C41B C46B C45B 179.4(17) . . . . ?
O8B C41B C46B O1B -4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
8 20 -7 0.1738 8.0001 20.0000 -6.9999 -0.9307 -0.3866 0.0374
-18 2 2 0.0576 -18.0001 2.0000 2.0000 0.0585 0.0224 1.0289
18 -1 -2 0.0462 18.0001 -1.0000 -2.0000 -0.1007 -0.0304 -1.0057
-9 -20 7 0.1558 -9.0001 -20.0000 6.9999 0.9383 0.3849 0.0174
14 16 19 0.0257 14.0000 16.0000 19.0001 -0.7105 0.5473 -0.4328
-16 -14 -17 0.0991 -16.0000 -14.0000 -17.0001 0.6485 -0.4980 0.5849
-19 -10 6 0.1088 -19.0001 -10.0000 6.0000 0.5876 0.2538 0.7986
0 6 -26 0.1453 0.0001 6.0000 -26.0000 -0.3499 -0.9398 0.1876

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

data_rx-meta-nini
_database_code_depnum_ccdc_archive 'CCDC 1530070'
_audit_update_record             
;
2017-01-29 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_audit_creation_date             2015-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H58 N12 Ni2, C24 H32 O8, 4(F6 P), 0.45(C3 H6 O), 1.72(H2 O)'
_chemical_formula_sum            'C65.36 H96.18 F24 N12 Ni2 O10.18 P4'
_chemical_formula_weight         1910.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64.3 H93.5 F24 N12 Ni2 O10.1 P4'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   15.85747(18)
_cell_length_b                   16.3923(2)
_cell_length_c                   17.6221(2)
_cell_angle_alpha                82.1184(11)
_cell_angle_beta                 63.7171(12)
_cell_angle_gamma                88.1675(10)
_cell_volume                     4066.22(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39091
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6330
_cell_measurement_theta_min      2.6840
_cell_oxdiff_angle_alpha         82.1184(11)
_cell_oxdiff_angle_beta          63.7171(12)
_cell_oxdiff_angle_gamma         88.1675(10)
_cell_oxdiff_length_a            15.85747(18)
_cell_oxdiff_length_b            16.3923(2)
_cell_oxdiff_length_c            17.6221(2)
_cell_oxdiff_measurement_reflns_used 39091
_cell_oxdiff_volume              4066.22(9)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.5823
_exptl_crystal_size_mid          0.1586
_exptl_crystal_size_min          0.0940
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            120445
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.930
_diffrn_reflns_theta_min         2.723
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1563   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1563   38.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1563   57.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1563  125.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   13.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1563   57.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1563 -125.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   86.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   84.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega   84.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   57.0000 -134.1944 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  111.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   59.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -60.0000 119

#__ type_ start__ end____ width___ exp.time_
 14 omega   84.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 15 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
 16 omega   36.00  116.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  141.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00  116.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
 19 omega   83.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 21 omega  100.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00  141.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 23 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 24 omega   36.00   91.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 25 omega   36.00  116.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00   98.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00  145.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 28 omega   86.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 29 omega   36.00  116.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 30 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 31 omega   36.00  116.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 32 omega   86.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 33 omega   40.00  141.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 34 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 35 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 36 omega   79.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
 37 omega   24.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000  -90.0000 154

#__ type_ start__ end____ width___ exp.time_
 38 omega  100.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 39 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 40 omega   36.00   91.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 41 omega   29.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 42 omega   36.00  116.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
 43 omega   30.00  165.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000    0.0000 135

#__ type_ start__ end____ width___ exp.time_
 44 omega   83.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   59.0000  173.7351 95

#__ type_ start__ end____ width___ exp.time_
 45 omega   40.00  141.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 46 omega   36.00  145.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
 47 omega   36.00   91.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 48 omega   64.00   91.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 49 omega   72.00  101.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 50 omega   38.00  116.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 51 omega   76.00  114.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
 52 omega   80.00  115.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 53 omega   99.00  134.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 54 omega   82.00  117.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -81.0000   54.8640 35

#__ type_ start__ end____ width___ exp.time_
 55 omega  110.00  137.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 56 omega   68.00   95.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 57 omega   84.00  127.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 58 omega  105.00  132.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 59 omega  150.00  175.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 60 omega   98.00  125.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -132.0000   75.1917 27
;
_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      0.0302306000
_diffrn_orient_matrix_UB_12      0.0549811000
_diffrn_orient_matrix_UB_13      0.0484772000
_diffrn_orient_matrix_UB_21      0.0956297000
_diffrn_orient_matrix_UB_22      0.0184431000
_diffrn_orient_matrix_UB_23      -0.0789991000
_diffrn_orient_matrix_UB_31      -0.0411531000
_diffrn_orient_matrix_UB_32      0.0751531000
_diffrn_orient_matrix_UB_33      -0.0331386000
_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                14072
_reflns_number_total             17080
_reflns_odcompleteness_completeness 100.00
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         17080
_refine_ls_number_restraints     1644
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.052
_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)+(0.1281P)²+5.1909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 P3-F16B \\sim P3-F16A \\sim P3-F15B \\sim P3-F15A \\sim P3-F13 \\sim P3-F14
\\sim P3-F18A \\sim P3-F18B ~
 P3-F17B \\sim P3-F17A
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 N1-C2B \\sim N1-C2A \\sim N2-C3A \\sim N2-C3B
 with sigma of 0.02
 C64B-C63B \\sim C64A-C63A
 with sigma of 0.02
 O6A-C60A \\sim O6B-C60B
 with sigma of 0.02
 O8A-C64A \\sim O8B-C64B \\sim O1B-C47B \\sim O1A-C47A
 with sigma of 0.02
 C60A-C59 \\sim C59-C60B \\sim C51A-C52 \\sim C51B-C52
 with sigma of 0.02
 O1B-C47B \\sim O1A-C47A
 with sigma of 0.02
 C46B-C41B \\sim C46A-C41A
 with sigma of 0.02
 C46B-C45B \\sim C42B-C41B \\sim C46A-C45A \\sim C42A-C41A
 with sigma of 0.02
 C45B-C44B \\sim C43B-C42B \\sim C45A-C44A \\sim C43A-C42A
 with sigma of 0.02
 C44B-C43B \\sim C44A-C43A
 with sigma of 0.02
 C46B-C43B \\sim C45B-C42B \\sim C41B-C44B \\sim C45A-C42A \\sim C46A-C43A
\\sim C44A-C41A
 with sigma of 0.02
 O8A-C64A \\sim O8B-C64B \\sim O1B-C47B \\sim O1A-C47A
 with sigma of 0.02
 O1B-C46B \\sim O1A-C46A \\sim O8B-C41B \\sim O8A-C41A
 with sigma of 0.02
 O7A-C62A \\sim O7B-C62B \\sim O2A-C49A \\sim O2B-C49B
 with sigma of 0.02
 C62A-C61A \\sim C62B-C61B \\sim C50A-C49A \\sim C50B-C49B
 with sigma of 0.02
 C47A-C48A \\sim C48B-C47B \\sim C64B-C63B \\sim C64A-C63A
 with sigma of 0.02
 C47A-C48A \\sim C48B-C47B \\sim C64B-C63B \\sim C64A-C63A
 with sigma of 0.02
 C48B-C47B \\sim C47A-C48A
 with sigma of 0.02
 O2A-C48A \\sim O2B-C48B
 with sigma of 0.02
 C48B-C47B \\sim C48A-C47A \\sim C64B-C63B \\sim C64A-C63A
 with sigma of 0.02
 O7A-C63A \\sim O7B-C63B \\sim O2B-C48B \\sim O2A-C48A
 with sigma of 0.02
 O2A-C48A \\sim O2B-C48B \\sim O7B-C63B \\sim O7A-C63A
 with sigma of 0.02
 C48B-C47B \\sim C48A-C47A \\sim C64B-C63B \\sim C64A-C63A
 with sigma of 0.02
 C48B-O1B \\sim C48A-O1A \\sim O8B-C63B \\sim O8A-C64B
 with sigma of 0.02
 C48B-O1B \\sim C48A-O1A \\sim O4-C51B \\sim O5-C60B
 with sigma of 0.02
 N5-C14 \\sim N5-C12A
 with sigma of 0.02
 C15-C14 \\sim C13A-C12A
 with sigma of 0.02
 C28-C27 \\sim C15-C14
 with sigma of 0.02
 C13A-C12A \\sim C28-C27
 with sigma of 0.02
 C13A-C12A \\sim C14-C15 \\sim C30-C29 \\sim C28-C27
 with sigma of 0.02
 N5-C12A \\sim N5-C14 \\sim N10-C29 \\sim N10-C27
 with sigma of 0.02
 N5-C11 \\sim N10-C26
 with sigma of 0.02
 N5-C12B \\sim N5-C12A
 with sigma of 0.02
 C13B-C12B \\sim C13A-C12A
 with sigma of 0.02
 C65-C67 \\sim C65-C66
 with sigma of 0.02
 N10-C29 \\sim N10-C27 \\sim N5-C12B \\sim N5-C14
 with sigma of 0.02
 C28-C27 \\sim C30-C29 \\sim C13B-C12B \\sim C13A-C12A
 with sigma of 0.02
3. Restrained planarity
 C41B, C42B, C43B, C44B, C45B, C46B
 with sigma of 0.1
 C41A, C42A, C43A, C44A, C45A, C46A
 with sigma of 0.1
 C65, C66, C67, O9
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C41B \\sim C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim
O1B \\sim O8B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C41A \\sim C41B \\sim C42A \\sim C42B \\sim C43A \\sim C43B \\sim C44A \\sim
C44B \\sim C45A \\sim C45B \\sim C46A \\sim C46B \\sim C47A \\sim C47B \\sim
C48A \\sim C48B \\sim C49A \\sim C49B \\sim C50A \\sim C50B \\sim C51A \\sim
C51B \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58
\\sim C59 \\sim C60A \\sim C60B \\sim C61A \\sim C61B \\sim C62A \\sim C62B
\\sim C63A \\sim C63B \\sim C64A \\sim C64B \\sim O1A \\sim O1B \\sim O2A \\sim
O2B \\sim O4 \\sim O5 \\sim O6A \\sim O6B \\sim O7A \\sim O7B \\sim O8A \\sim
O8B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C65 \\sim C66 \\sim C67 \\sim O9: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N5) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C11, C12A, C12B, C13A, C13B, C14, C15, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66, C67, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, P2, P1, P4A, P4B, F15A, F16A, F17A, F18A, F13, F14, F15B, F16B, F17B,
 F18B, F9A, F10A, F11A, F12A, F7, F8, F9B, F10B, F11B, F12B, F3A, F4A, F5A, F6A,
  F1, F2, F3B, F4B, F5B, F6B, F19A, F20A, F21A, F22A, F23A, F24A, F19B, F20B,
 F21B, F22B, F23B, F24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C2B, C3A, C3B, N1, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C22B, C23A, C23B, N8, N9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C24, C25, C26, C27, C28, C29, C30, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62A, C63A, C63B, C64B, O7A, O7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48A, C48B, C49A, C49B, C50A, C50B, O2A, O2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, C47B, C48A, C48B, O2A, O2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63A, C63B, C64A, C64B, O7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63A, C64A, C64B, O8A, O8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, C47B, C48A, C48B, O1A, O1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41B, C42B, C43B, C44B, C45B, C46B, C47B, C64B, O1B, O8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41A, C42A, C43A, C44A, C45A, C46A, C47A, C64A, O1A, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C22B)=Sof(H22c)=Sof(H22d)=Sof(C23B)=Sof(H23c)=Sof(H23d)=1-FVAR(1)
 Sof(C22A)=Sof(H22a)=Sof(H22b)=Sof(C23A)=Sof(H23a)=Sof(H23b)=FVAR(1)
 Sof(F15B)=Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(2)
 Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(2)
 Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(3)
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(3)
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(4)
 Sof(P4B)=Sof(F19B)=Sof(F20B)=Sof(F21B)=Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(5)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(P4A)=Sof(O11)=
 Sof(H11b)=Sof(H11c)=FVAR(5)
 Sof(C2B)=Sof(H2Ba)=Sof(H2Bb)=Sof(C3B)=Sof(H3Ba)=Sof(H3Bb)=1-FVAR(6)
 Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=Sof(C3A)=Sof(H3Aa)=Sof(H3Ab)=FVAR(6)
 Sof(C41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(C47B)=Sof(H47c)=Sof(H47d)=Sof(C48B)=
 Sof(H48c)=Sof(H48d)=Sof(C49B)=Sof(H49c)=Sof(H49d)=Sof(C50B)=Sof(H50c)=
 Sof(H50d)=Sof(C51B)=Sof(H51c)=Sof(H51d)=Sof(H52c)=Sof(H52d)=Sof(H59c)=
 Sof(H59d)=Sof(C60B)=Sof(H60c)=Sof(H60d)=Sof(C61B)=Sof(H61c)=Sof(H61d)=
 Sof(C62B)=Sof(H62c)=Sof(H62d)=Sof(C63B)=Sof(H63c)=Sof(H63d)=Sof(C64B)=
 Sof(H64c)=Sof(H64d)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-
 FVAR(7)
 Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(H47a)=Sof(H47b)=Sof(C48A)=
 Sof(H48a)=Sof(H48b)=Sof(C49A)=Sof(H49a)=Sof(H49b)=Sof(C50A)=Sof(H50a)=
 Sof(H50b)=Sof(C51A)=Sof(H51a)=Sof(H51b)=Sof(H52a)=Sof(H52b)=Sof(H59a)=
 Sof(H59b)=Sof(C60A)=Sof(H60a)=Sof(H60b)=Sof(C61A)=Sof(H61a)=Sof(H61b)=
 Sof(C62A)=Sof(H62a)=Sof(H62b)=Sof(C63A)=Sof(H63a)=Sof(H63b)=Sof(C64A)=
 Sof(H64a)=Sof(H64b)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=
 FVAR(7)
 Sof(C12B)=Sof(H12c)=Sof(H12d)=Sof(C13B)=Sof(H13d)=Sof(H13e)=Sof(H13f)=
 Sof(C65)=Sof(C66)=Sof(H66a)=Sof(H66b)=Sof(H66c)=Sof(C67)=Sof(H67a)=Sof(H67b)=
 Sof(H67c)=Sof(O9)=1-FVAR(8)
 Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(C13A)=Sof(H13a)=Sof(H13b)=Sof(H13c)=FVAR(8)
7.a Free rotating group:
 O10(H10a,H10b), O11(H11b,H11c)
7.b :
 P3(F13,F14,F15B,F16B,F17B,F18B), P2(F7,F8,F9B,F10B,F11B,F12B), P1(F1,F2,F3B,
 F4B,F5B,F6B), P4B(F19B,F20B,F21B,F22B,F23B,F24B)
7.c Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab), C2B(H2Ba,H2Bb), C3A(H3Aa,H3Ab), C3B(H3Ba,H3Bb), C7(H7a,H7b),
 C8(H8a,H8b), C12A(H12a,H12b), C12B(H12c,H12d), C14(H14a,H14b), C17(H17a,H17b),
 C18(H18a,H18b), C22A(H22a,H22b), C22B(H22c,H22d), C23A(H23a,H23b), C23B(H23c,
 H23d), C27(H27a,H27b), C29(H29a,H29b), C32(H32a,H32b), C39(H39a,H39b),
 C47A(H47a,H47b), C47B(H47c,H47d), C48A(H48a,H48b), C48B(H48c,H48d), C49A(H49a,
 H49b), C49B(H49c,H49d), C50A(H50a,H50b), C50B(H50c,H50d), C51A(H51a,H51b),
 C51B(H51c,H51d), C52(H52a,H52b), C52(H52c,H52d), C59(H59a,H59b), C59(H59c,
 H59d), C60A(H60a,H60b), C60B(H60c,H60d), C61A(H61a,H61b), C61B(H61c,H61d),
 C62A(H62a,H62b), C62B(H62c,H62d), C63A(H63a,H63b), C63B(H63c,H63d), C64A(H64a,
 H64b), C64B(H64c,H64d)
7.d Me refined with riding coordinates:
 C13A(H13a,H13b,H13c), C13B(H13d,H13e,H13f), C67(H67a,H67b,H67c)
7.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C9(H9), C11(H11), C16(H16), C19(H19), C21(H21),
 C24(H24), C26(H26), C31(H31), C34(H34), C35(H35), C36(H36), C38(H38), C40(H40),
  N11(H11a), N12(H12), C42A(H42A), C42B(H42B), C43A(H43A), C43B(H43B),
 C44A(H44A), C44B(H44B), C45A(H45A), C45B(H45B), C54(H54), C55(H55), C56(H56),
 C57(H57)
7.f Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C66(H66a,H66b,
 H66c)
;
_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
C1 C 0.8278(3) 0.1796(4) -0.0436(3) 0.0745(13) Uani 1 1 d . . . . .
H1 H 0.7825 0.1511 -0.0525 0.089 Uiso 1 1 calc R . . . .
C2A C 0.7470(5) 0.1130(5) 0.1059(5) 0.086(2) Uani 0.787(14) 1 d D U P A 1
H2AA H 0.6961 0.1494 0.1376 0.104 Uiso 0.787(14) 1 calc R . P A 1
H2AB H 0.7207 0.0726 0.0845 0.104 Uiso 0.787(14) 1 calc R . P A 1
C2B C 0.7742(13) 0.0856(10) 0.0780(11) 0.051(4) Uani 0.213(14) 1 d D U P A 2
H2BA H 0.7165 0.0789 0.0708 0.061 Uiso 0.213(14) 1 calc R . P A 2
H2BB H 0.8134 0.0366 0.0636 0.061 Uiso 0.213(14) 1 calc R . P A 2
C3A C 0.7862(6) 0.0691(5) 0.1634(4) 0.076(2) Uani 0.787(14) 1 d D U P A 1
H3AA H 0.7354 0.0490 0.2207 0.091 Uiso 0.787(14) 1 calc R . P A 1
H3AB H 0.8244 0.0222 0.1385 0.091 Uiso 0.787(14) 1 calc R . P A 1
C3B C 0.7546(10) 0.1072(10) 0.1632(11) 0.040(4) Uani 0.213(14) 1 d D U P A 2
H3BA H 0.7250 0.0587 0.2069 0.048 Uiso 0.213(14) 1 calc R . P A 2
H3BB H 0.7092 0.1521 0.1767 0.048 Uiso 0.213(14) 1 calc R . P A 2
C4 C 0.8534(3) 0.1323(2) 0.2374(2) 0.0574(9) Uani 1 1 d . . . . .
H4 H 0.8135 0.0945 0.2851 0.069 Uiso 1 1 calc R . . . .
C5 C 0.9181(2) 0.1822(2) 0.2479(2) 0.0470(7) Uani 1 1 d . . . . .
C6 C 0.9866(2) 0.2335(2) 0.1772(2) 0.0473(7) Uani 1 1 d . . . . .
H6 H 1.0312 0.2626 0.1868 0.057 Uiso 1 1 calc R . . . .
C7 C 1.0725(3) 0.2921(3) 0.0310(2) 0.0644(11) Uani 1 1 d . . . . .
H7A H 1.0952 0.3341 0.0536 0.077 Uiso 1 1 calc R . . . .
H7B H 1.1250 0.2556 0.0028 0.077 Uiso 1 1 calc R . . . .
C8 C 1.0400(3) 0.3315(3) -0.0294(3) 0.0676(11) Uani 1 1 d . . . . .
H8A H 1.0940 0.3453 -0.0864 0.081 Uiso 1 1 calc R . . . .
H8B H 1.0085 0.3831 -0.0105 0.081 Uiso 1 1 calc R . . . .
C9 C 0.9610(3) 0.2816(3) -0.1027(3) 0.0612(10) Uani 1 1 d . . . . .
H9 H 1.0011 0.3199 -0.1498 0.073 Uiso 1 1 calc R . . . .
C10 C 0.8915(3) 0.2367(3) -0.1130(3) 0.0665(11) Uani 1 1 d . . . . .
C11 C 0.8937(3) 0.2601(4) -0.1938(3) 0.0801(14) Uani 1 1 d D U . . .
H11 H 0.9390 0.3027 -0.2284 0.096 Uiso 1 1 calc R . . . .
C12A C 0.7847(8) 0.1562(10) -0.1933(8) 0.112(4) Uani 0.545(6) 1 d D U P B 2
H12A H 0.7910 0.1258 -0.2403 0.134 Uiso 0.545(6) 1 calc R . P B 2
H12B H 0.8076 0.1208 -0.1566 0.134 Uiso 0.545(6) 1 calc R . P B 2
C12B C 0.7511(9) 0.1939(12) -0.1878(14) 0.121(5) Uani 0.455(6) 1 d D U P B 3
H12C H 0.7120 0.2105 -0.2179 0.145 Uiso 0.455(6) 1 calc R . P B 3
H12D H 0.7170 0.2019 -0.1270 0.145 Uiso 0.455(6) 1 calc R . P B 3
C13A C 0.6823(6) 0.1727(13) -0.1414(8) 0.151(7) Uani 0.545(6) 1 d D U P B 2
H13A H 0.6462 0.1203 -0.1186 0.226 Uiso 0.545(6) 1 calc R . P B 2
H13B H 0.6753 0.2017 -0.0940 0.226 Uiso 0.545(6) 1 calc R . P B 2
H13C H 0.6588 0.2067 -0.1778 0.226 Uiso 0.545(6) 1 calc R . P B 2
C13B C 0.7871(16) 0.1091(14) -0.1995(17) 0.145(7) Uani 0.455(6) 1 d D U P B 3
H13D H 0.7339 0.0692 -0.1745 0.218 Uiso 0.455(6) 1 calc R . P B 3
H13E H 0.8230 0.1054 -0.2606 0.218 Uiso 0.455(6) 1 calc R . P B 3
H13F H 0.8279 0.0970 -0.1711 0.218 Uiso 0.455(6) 1 calc R . P B 3
C14 C 0.8615(5) 0.2801(7) -0.3164(4) 0.137(3) Uani 1 1 d D U . . .
H14A H 0.8423 0.2438 -0.3469 0.165 Uiso 1 1 calc R . . . .
H14B H 0.9296 0.2932 -0.3506 0.165 Uiso 1 1 calc R . . . .
C15 C 0.8058(8) 0.3632(7) -0.3104(6) 0.171(4) Uani 1 1 d D U . . .
H15A H 0.7427 0.3545 -0.2627 0.256 Uiso 1 1 calc GR . . . .
H15B H 0.8008 0.3796 -0.3638 0.256 Uiso 1 1 calc GR . . . .
H15C H 0.8397 0.4067 -0.3010 0.256 Uiso 1 1 calc GR . . . .
C16 C 0.5676(3) 0.6007(3) 0.1106(3) 0.0588(10) Uani 1 1 d . U . . .
H16 H 0.6070 0.6388 0.0629 0.071 Uiso 1 1 calc R . . . .
C17 C 0.6931(2) 0.5986(2) 0.1496(3) 0.0541(8) Uani 1 1 d . . . . .
H17A H 0.7124 0.6528 0.1134 0.065 Uiso 1 1 calc R . . . .
H17B H 0.7377 0.5571 0.1194 0.065 Uiso 1 1 calc R . . . .
C18 C 0.6927(3) 0.6026(3) 0.2350(3) 0.0582(9) Uani 1 1 d . . . . .
H18A H 0.7571 0.5970 0.2302 0.070 Uiso 1 1 calc R . . . .
H18B H 0.6682 0.6557 0.2554 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6467(3) 0.5000(2) 0.3574(2) 0.0525(8) Uani 1 1 d . . . . .
H19 H 0.7011 0.5190 0.3602 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5891(3) 0.4367(2) 0.4233(2) 0.0515(8) Uani 1 1 d . . . . .
C21 C 0.5055(3) 0.4061(2) 0.4243(2) 0.0550(8) Uani 1 1 d . . . . .
H21 H 0.4685 0.3653 0.4702 0.066 Uiso 1 1 calc R . . . .
C22A C 0.3799(8) 0.4058(9) 0.3820(9) 0.067(3) Uani 0.61(2) 1 d . U P C 1
H22A H 0.3345 0.4475 0.4103 0.081 Uiso 0.61(2) 1 calc R . P C 1
H22B H 0.3597 0.3520 0.4189 0.081 Uiso 0.61(2) 1 calc R . P C 1
C22B C 0.4014(14) 0.3797(12) 0.3640(12) 0.058(4) Uani 0.39(2) 1 d . U P C 2
H22C H 0.4292 0.3356 0.3278 0.069 Uiso 0.39(2) 1 calc R . P C 2
H22D H 0.3568 0.3542 0.4220 0.069 Uiso 0.39(2) 1 calc R . P C 2
C23A C 0.3845(7) 0.4001(7) 0.2960(7) 0.062(3) Uani 0.61(2) 1 d . U P C 1
H23A H 0.3209 0.3978 0.2987 0.075 Uiso 0.61(2) 1 calc R . P C 1
H23B H 0.4194 0.3515 0.2717 0.075 Uiso 0.61(2) 1 calc R . P C 1
C23B C 0.3537(11) 0.4392(11) 0.3265(10) 0.058(4) Uani 0.39(2) 1 d . U P C 2
H23C H 0.3197 0.4800 0.3653 0.070 Uiso 0.39(2) 1 calc R . P C 2
H23D H 0.3091 0.4111 0.3125 0.070 Uiso 0.39(2) 1 calc R . P C 2
C24 C 0.4212(3) 0.5139(4) 0.1821(4) 0.097(2) Uani 1 1 d . U . . .
H24 H 0.3655 0.4966 0.1804 0.116 Uiso 1 1 calc R . . . .
C25 C 0.4801(3) 0.5750(3) 0.1151(3) 0.0762(14) Uani 1 1 d . U . . .
C26 C 0.4460(3) 0.6008(4) 0.0545(4) 0.097(2) Uani 1 1 d D U . D -1
H26 H 0.3920 0.5699 0.0632 0.117 Uiso 1 1 calc R . . D -1
C27 C 0.5502(3) 0.7199(3) -0.0368(4) 0.0771(14) Uani 1 1 d D U . D -1
H27A H 0.5549 0.7309 0.0151 0.092 Uiso 1 1 calc R . . D -1
H27B H 0.5343 0.7721 -0.0623 0.092 Uiso 1 1 calc R . . D -1
C28 C 0.6434(3) 0.6942(4) -0.0987(4) 0.0975(19) Uani 1 1 d D U . D -1
H28A H 0.6559 0.6389 -0.0776 0.146 Uiso 1 1 calc GR . . D -1
H28B H 0.6925 0.7332 -0.1051 0.146 Uiso 1 1 calc GR . . D -1
H28C H 0.6433 0.6936 -0.1541 0.146 Uiso 1 1 calc GR . . D -1
C29 C 0.4262(3) 0.6591(4) -0.0728(4) 0.114(2) Uani 1 1 d D U . D -1
H29A H 0.4731 0.6724 -0.1332 0.137 Uiso 1 1 calc R . . D -1
H29B H 0.3959 0.6047 -0.0650 0.137 Uiso 1 1 calc R . . D -1
C30 C 0.3567(5) 0.7220(5) -0.0487(5) 0.113(2) Uani 1 1 d D U . D -1
H30A H 0.3106 0.7074 0.0110 0.169 Uiso 1 1 calc GR . . D -1
H30B H 0.3245 0.7263 -0.0854 0.169 Uiso 1 1 calc GR . . D -1
H30C H 0.3878 0.7751 -0.0555 0.169 Uiso 1 1 calc GR . . D -1
C31 C 0.9205(2) 0.1807(2) 0.3269(2) 0.0496(7) Uani 1 1 d . . . . .
H31 H 0.9696 0.2123 0.3271 0.059 Uiso 1 1 calc R . . . .
C32 C 0.8710(3) 0.1374(3) 0.4793(3) 0.0587(9) Uani 1 1 d . . . . .
H32A H 0.9198 0.1784 0.4712 0.070 Uiso 1 1 calc R . . . .
H32B H 0.8912 0.0821 0.4938 0.070 Uiso 1 1 calc R . . . .
C33 C 0.7793(3) 0.1553(2) 0.5511(2) 0.0516(8) Uani 1 1 d . . . . .
C34 C 0.7307(3) 0.0952(3) 0.6213(2) 0.0585(9) Uani 1 1 d . . . . .
H34 H 0.7560 0.0420 0.6231 0.070 Uiso 1 1 calc R . . . .
C35 C 0.6472(3) 0.1117(3) 0.6872(2) 0.0629(10) Uani 1 1 d . . . . .
H35 H 0.6150 0.0701 0.7341 0.075 Uiso 1 1 calc R . . . .
C36 C 0.6101(3) 0.1884(3) 0.6855(2) 0.0617(10) Uani 1 1 d . . . . .
H36 H 0.5524 0.1997 0.7315 0.074 Uiso 1 1 calc R . . . .
C37 C 0.6564(3) 0.2500(3) 0.6167(2) 0.0546(9) Uani 1 1 d . . . . .
C38 C 0.7402(2) 0.2322(2) 0.5495(2) 0.0491(8) Uani 1 1 d . . . . .
H38 H 0.7712 0.2732 0.5016 0.059 Uiso 1 1 calc R . . . .
C39 C 0.6159(3) 0.3346(3) 0.6166(3) 0.0641(10) Uani 1 1 d . . . . .
H39A H 0.5644 0.3388 0.6741 0.077 Uiso 1 1 calc R . . . .
H39B H 0.6654 0.3763 0.6051 0.077 Uiso 1 1 calc R . . . .
C40 C 0.6184(3) 0.4099(2) 0.4865(2) 0.0547(8) Uani 1 1 d . . . . .
H40 H 0.6740 0.4363 0.4803 0.066 Uiso 1 1 calc R . . . .
N1 N 0.8273(2) 0.1640(3) 0.0313(2) 0.0700(10) Uani 1 1 d D U . . .
N2 N 0.8451(2) 0.1350(2) 0.1677(2) 0.0605(9) Uani 1 1 d D U . . .
N3 N 0.99285(19) 0.24367(19) 0.10094(18) 0.0472(6) Uani 1 1 d . . . . .
N4 N 0.9733(2) 0.2739(2) -0.0343(2) 0.0574(8) Uani 1 1 d . . . . .
N5 N 0.8451(3) 0.2342(4) -0.2307(3) 0.115(2) Uani 1 1 d D U . . .
N6 N 0.5965(2) 0.5752(2) 0.1674(2) 0.0525(7) Uani 1 1 d . . . . .
N7 N 0.6306(2) 0.53316(19) 0.2948(2) 0.0503(7) Uani 1 1 d . . . . .
N8 N 0.4765(2) 0.4301(2) 0.3673(2) 0.0530(7) Uani 1 1 d . U . . .
N9 N 0.4373(3) 0.4799(3) 0.2453(3) 0.0804(13) Uani 1 1 d . U . . .
N10 N 0.4738(3) 0.6589(3) -0.0117(3) 0.0938(16) Uani 1 1 d D U . D -1
N11 N 0.8619(2) 0.1403(2) 0.4001(2) 0.0530(7) Uani 1 1 d . . . . .
H11A H 0.8140 0.1132 0.4017 0.064 Uiso 1 1 calc R . . . .
N12 N 0.5793(2) 0.3535(2) 0.5529(2) 0.0567(7) Uani 1 1 d . . . . .
H12 H 0.5292 0.3258 0.5598 0.068 Uiso 1 1 calc R . . . .
Ni1 Ni 0.90958(4) 0.20396(4) 0.06620(4) 0.04789(17) Uani 1 1 d . . . . .
Ni2 Ni 0.53524(4) 0.50484(4) 0.26881(4) 0.04913(17) Uani 1 1 d . . . . .
C41A C 1.0555(8) 0.0333(8) 0.1866(10) 0.124(3) Uani 0.579(7) 1 d D U P E 1
C41B C 1.0923(13) 0.0373(10) 0.2359(13) 0.125(5) Uani 0.421(7) 1 d D U P E 2
C42A C 1.0973(9) 0.0571(8) 0.0978(11) 0.134(4) Uani 0.579(7) 1 d D U P E 1
H42A H 1.1476 0.0970 0.0713 0.160 Uiso 0.579(7) 1 calc R . P E 1
C42B C 1.1330(11) 0.0570(9) 0.1474(13) 0.139(5) Uani 0.421(7) 1 d D U P E 2
H42B H 1.1823 0.0978 0.1190 0.167 Uiso 0.421(7) 1 calc R . P E 2
C43A C 1.0620(10) 0.0194(9) 0.0476(10) 0.150(5) Uani 0.579(7) 1 d D U P E 1
H43A H 1.0900 0.0346 -0.0126 0.180 Uiso 0.579(7) 1 calc R . P E 1
C43B C 1.0986(14) 0.0141(11) 0.0996(13) 0.150(6) Uani 0.421(7) 1 d D U P E 2
H43B H 1.1250 0.0273 0.0392 0.180 Uiso 0.421(7) 1 calc R . P E 2
C44A C 0.9903(12) -0.0370(10) 0.0843(12) 0.170(5) Uani 0.579(7) 1 d D U P E 1
H44A H 0.9680 -0.0611 0.0503 0.204 Uiso 0.579(7) 1 calc R . P E 1
C44B C 1.0283(14) -0.0457(11) 0.1407(14) 0.156(6) Uani 0.421(7) 1 d D U P E 2
H44B H 1.0063 -0.0737 0.1088 0.187 Uiso 0.421(7) 1 calc R . P E 2
C45A C 0.9480(10) -0.0600(8) 0.1753(12) 0.155(5) Uani 0.579(7) 1 d D U P E 1
H45A H 0.8986 -0.1008 0.2013 0.186 Uiso 0.579(7) 1 calc R . P E 1
C45B C 0.9884(13) -0.0655(10) 0.2313(14) 0.147(5) Uani 0.421(7) 1 d D U P E 2
H45B H 0.9422 -0.1089 0.2595 0.176 Uiso 0.421(7) 1 calc R . P E 2
C46A C 0.9789(10) -0.0231(9) 0.2263(10) 0.139(4) Uani 0.579(7) 1 d D U P E 1
C46B C 1.0171(12) -0.0213(10) 0.2786(11) 0.140(5) Uani 0.421(7) 1 d D U P E 2
C47A C 0.8745(14) -0.1003(9) 0.3571(11) 0.165(6) Uani 0.579(7) 1 d D U P E 1
H47A H 0.9041 -0.1536 0.3423 0.198 Uiso 0.579(7) 1 calc R . P E 1
H47B H 0.8193 -0.0956 0.3447 0.198 Uiso 0.579(7) 1 calc R . P E 1
C47B C 0.9176(11) -0.1091(10) 0.4091(16) 0.140(7) Uani 0.421(7) 1 d D U P E 2
H47C H 0.9207 -0.1245 0.4641 0.168 Uiso 0.421(7) 1 calc R . P E 2
H47D H 0.9382 -0.1563 0.3762 0.168 Uiso 0.421(7) 1 calc R . P E 2
C48A C 0.8439(7) -0.0928(5) 0.4567(8) 0.106(3) Uani 0.579(7) 1 d D U P E 1
H48A H 0.8095 -0.1428 0.4952 0.127 Uiso 0.579(7) 1 calc R . P E 1
H48B H 0.8981 -0.0797 0.4669 0.127 Uiso 0.579(7) 1 calc R . P E 1
C48B C 0.8134(11) -0.0870(14) 0.426(2) 0.163(7) Uani 0.421(7) 1 d D U P E 2
H48C H 0.8160 -0.0791 0.3680 0.196 Uiso 0.421(7) 1 calc R . P E 2
H48D H 0.7767 -0.1391 0.4549 0.196 Uiso 0.421(7) 1 calc R . P E 2
C49A C 0.7016(7) -0.0531(5) 0.4597(7) 0.065(2) Uani 0.579(7) 1 d D U P E 1
H49A H 0.7142 -0.0605 0.4009 0.078 Uiso 0.579(7) 1 calc R . P E 1
H49B H 0.6739 -0.1051 0.4981 0.078 Uiso 0.579(7) 1 calc R . P E 1
C49B C 0.6616(13) -0.0375(13) 0.4766(12) 0.094(5) Uani 0.421(7) 1 d D U P E 2
H49C H 0.6620 -0.0496 0.4229 0.112 Uiso 0.421(7) 1 calc R . P E 2
H49D H 0.6284 -0.0838 0.5221 0.112 Uiso 0.421(7) 1 calc R . P E 2
C50A C 0.6399(7) 0.0142(7) 0.4880(8) 0.047(2) Uani 0.579(7) 1 d D U P E 1
H50A H 0.6366 0.0273 0.5424 0.057 Uiso 0.579(7) 1 calc R . P E 1
H50B H 0.5757 -0.0009 0.4975 0.057 Uiso 0.579(7) 1 calc R . P E 1
C50B C 0.6151(14) 0.0370(13) 0.4994(14) 0.073(5) Uani 0.421(7) 1 d D U P E 2
H50C H 0.5479 0.0300 0.5130 0.087 Uiso 0.421(7) 1 calc R . P E 2
H50D H 0.6187 0.0506 0.5510 0.087 Uiso 0.421(7) 1 calc R . P E 2
C51A C 0.6153(12) 0.1518(10) 0.4408(8) 0.045(3) Uani 0.579(7) 1 d D U P E 1
H51A H 0.6151 0.1743 0.4902 0.055 Uiso 0.579(7) 1 calc R . P E 1
H51B H 0.5508 0.1305 0.4578 0.055 Uiso 0.579(7) 1 calc R . P E 1
C51B C 0.600(2) 0.1672(16) 0.4523(13) 0.064(8) Uani 0.421(7) 1 d D U P E 2
H51C H 0.6055 0.1946 0.4965 0.076 Uiso 0.421(7) 1 calc R . P E 2
H51D H 0.5327 0.1526 0.4711 0.076 Uiso 0.421(7) 1 calc R . P E 2
C52 C 0.6406(2) 0.2212(3) 0.3667(2) 0.0537(8) Uani 1 1 d D U . . .
H52A H 0.6570 0.1981 0.3130 0.064 Uiso 0.579(7) 1 calc R . P E 1
H52B H 0.5862 0.2570 0.3771 0.064 Uiso 0.579(7) 1 calc R . P E 1
H52C H 0.6613 0.1867 0.3201 0.064 Uiso 0.421(7) 1 calc R . P E 2
H52D H 0.5923 0.2586 0.3622 0.064 Uiso 0.421(7) 1 calc R . P E 2
C53 C 0.7613(2) 0.3239(2) 0.2868(2) 0.0467(7) Uani 1 1 d . U . . .
C54 C 0.7374(3) 0.3324(2) 0.2191(2) 0.0521(8) Uani 1 1 d . U . . .
H54 H 0.6871 0.2997 0.2225 0.063 Uiso 1 1 calc R . . . .
C55 C 0.7868(3) 0.3887(3) 0.1464(2) 0.0567(9) Uani 1 1 d . U . . .
H55 H 0.7712 0.3932 0.0998 0.068 Uiso 1 1 calc R . . . .
C56 C 0.8580(3) 0.4376(2) 0.1417(2) 0.0550(8) Uani 1 1 d . U . . .
H56 H 0.8914 0.4760 0.0921 0.066 Uiso 1 1 calc R . . . .
C57 C 0.8816(3) 0.4309(2) 0.2098(2) 0.0511(8) Uani 1 1 d . U . . .
H57 H 0.9306 0.4651 0.2066 0.061 Uiso 1 1 calc R . . . .
C58 C 0.8336(2) 0.3745(2) 0.2819(2) 0.0453(7) Uani 1 1 d . U . . .
C59 C 0.9277(3) 0.4152(3) 0.3453(3) 0.0634(10) Uani 1 1 d D U . . .
H59A H 0.9079 0.4730 0.3485 0.076 Uiso 0.579(7) 1 calc R . P E 1
H59B H 0.9841 0.4130 0.2903 0.076 Uiso 0.579(7) 1 calc R . P E 1
H59C H 0.9198 0.4730 0.3253 0.076 Uiso 0.421(7) 1 calc R . P E 2
H59D H 0.9895 0.3970 0.3045 0.076 Uiso 0.421(7) 1 calc R . P E 2
C60A C 0.9503(10) 0.3830(9) 0.4204(8) 0.082(5) Uani 0.579(7) 1 d D U P E 1
H60A H 0.9867 0.4269 0.4274 0.098 Uiso 0.579(7) 1 calc R . P E 1
H60B H 0.8900 0.3744 0.4730 0.098 Uiso 0.579(7) 1 calc R . P E 1
C60B C 0.9221(12) 0.4075(9) 0.4350(7) 0.055(3) Uani 0.421(7) 1 d D U P E 2
H60C H 0.9542 0.4556 0.4404 0.065 Uiso 0.421(7) 1 calc R . P E 2
H60D H 0.8555 0.4052 0.4784 0.065 Uiso 0.421(7) 1 calc R . P E 2
C61A C 1.0994(7) 0.3259(8) 0.3731(7) 0.083(3) Uani 0.579(7) 1 d D U P E 1
H61A H 1.1189 0.3547 0.4089 0.100 Uiso 0.579(7) 1 calc R . P E 1
H61B H 1.1175 0.3613 0.3177 0.100 Uiso 0.579(7) 1 calc R . P E 1
C61B C 1.0645(10) 0.3543(9) 0.4157(12) 0.080(4) Uani 0.421(7) 1 d D U P E 2
H61C H 1.0743 0.3872 0.4545 0.096 Uiso 0.421(7) 1 calc R . P E 2
H61D H 1.0886 0.3872 0.3584 0.096 Uiso 0.421(7) 1 calc R . P E 2
C62A C 1.1443(9) 0.2479(9) 0.3598(9) 0.100(3) Uani 0.579(7) 1 d D U P E 1
H62A H 1.1168 0.2100 0.4142 0.120 Uiso 0.579(7) 1 calc R . P E 1
H62B H 1.2121 0.2562 0.3433 0.120 Uiso 0.579(7) 1 calc R . P E 1
C62B C 1.1143(10) 0.2786(9) 0.4110(12) 0.095(4) Uani 0.421(7) 1 d D U P E 2
H62C H 1.1809 0.2914 0.3957 0.114 Uiso 0.421(7) 1 calc R . P E 2
H62D H 1.0867 0.2446 0.4678 0.114 Uiso 0.421(7) 1 calc R . P E 2
C63A C 1.1833(10) 0.1412(11) 0.2732(12) 0.116(4) Uani 0.579(7) 1 d D U P E 1
H63A H 1.1597 0.0972 0.3230 0.139 Uiso 0.579(7) 1 calc R . P E 1
H63B H 1.2507 0.1526 0.2562 0.139 Uiso 0.579(7) 1 calc R . P E 1
C63B C 1.1820(10) 0.1801(11) 0.3266(13) 0.121(5) Uani 0.421(7) 1 d D U P E 2
H63C H 1.1703 0.1368 0.3754 0.145 Uiso 0.421(7) 1 calc R . P E 2
H63D H 1.2410 0.2106 0.3130 0.145 Uiso 0.421(7) 1 calc R . P E 2
C64A C 1.1716(7) 0.1123(9) 0.1980(9) 0.118(3) Uani 0.579(7) 1 d D U P E 1
H64A H 1.1698 0.1603 0.1581 0.142 Uiso 0.579(7) 1 calc R . P E 1
H64B H 1.2246 0.0778 0.1661 0.142 Uiso 0.579(7) 1 calc R . P E 1
C64B C 1.1945(13) 0.1390(16) 0.2484(14) 0.119(6) Uani 0.421(7) 1 d D U P E 2
H64C H 1.1943 0.1804 0.2020 0.143 Uiso 0.421(7) 1 calc R . P E 2
H64D H 1.2539 0.1090 0.2263 0.143 Uiso 0.421(7) 1 calc R . P E 2
O1A O 0.9409(9) -0.0326(6) 0.3099(8) 0.157(4) Uani 0.579(7) 1 d D U P E 1
O1B O 0.9779(8) -0.0376(7) 0.3615(10) 0.143(5) Uani 0.421(7) 1 d D U P E 2
O2A O 0.7875(6) -0.0288(6) 0.4628(9) 0.085(2) Uani 0.579(7) 1 d D U P E 1
O2B O 0.7557(12) -0.0284(12) 0.4654(12) 0.116(5) Uani 0.421(7) 1 d D U P E 2
O3A O 0.6777(8) 0.0855(10) 0.4214(7) 0.0399(19) Uani 0.579(7) 1 d . . P E 1
O3B O 0.6546(12) 0.0983(16) 0.4356(13) 0.053(4) Uani 0.421(7) 1 d . . P E 2
O4 O 0.71933(16) 0.26847(16) 0.35914(15) 0.0479(5) Uani 1 1 d D U . . .
O5 O 0.85270(18) 0.36301(16) 0.35160(15) 0.0508(6) Uani 1 1 d D U . . .
O6A O 1.0003(6) 0.3101(6) 0.4148(5) 0.080(2) Uani 0.579(7) 1 d D U P E 1
O6B O 0.9664(7) 0.3346(6) 0.4473(7) 0.058(2) Uani 0.421(7) 1 d D U P E 2
O7A O 1.1342(6) 0.2102(6) 0.2947(7) 0.104(2) Uani 0.579(7) 1 d D U P E 1
O7B O 1.1101(7) 0.2327(7) 0.3494(10) 0.091(3) Uani 0.421(7) 1 d D U P E 2
O8A O 1.0815(7) 0.0640(6) 0.2371(9) 0.119(3) Uani 0.579(7) 1 d D U P E 1
O8B O 1.1093(8) 0.0799(7) 0.2844(10) 0.139(4) Uani 0.421(7) 1 d D U P E 2
F15A F 0.9342(3) 0.6160(4) 0.3874(4) 0.122(2) Uani 0.811(7) 1 d D U P F 4
F16A F 0.8873(5) 0.7282(3) 0.3381(4) 0.155(3) Uani 0.811(7) 1 d D U P F 4
F17A F 0.7317(3) 0.6665(4) 0.4017(3) 0.1156(19) Uani 0.811(7) 1 d D U P F 4
F18A F 0.7938(3) 0.5611(3) 0.4478(3) 0.0967(14) Uani 0.811(7) 1 d D U P F 4
P3 P 0.83208(9) 0.65009(9) 0.39207(9) 0.0889(4) Uani 1 1 d D U . . .
F13 F 0.8066(2) 0.6915(2) 0.47548(19) 0.1441(19) Uani 1 1 d DG U . F -1
F14 F 0.85759(19) 0.60847(17) 0.30872(17) 0.0861(8) Uani 1 1 d DG U . F -1
F15B F 0.9374(3) 0.6842(7) 0.3538(4) 0.086(5) Uani 0.189(7) 1 d DG U P F -1
F16B F 0.8053(9) 0.7315(3) 0.3491(4) 0.104(5) Uani 0.189(7) 1 d DG U P F -1
F17B F 0.7267(3) 0.6160(7) 0.4303(4) 0.115(6) Uani 0.189(7) 1 d DG U P F -1
F18B F 0.8588(9) 0.5686(3) 0.4350(4) 0.128(6) Uani 0.189(7) 1 d DG U P F -1
F9A F 0.8953(3) 0.4900(3) -0.0651(2) 0.1005(14) Uani 0.893(6) 1 d . U P G 5
F10A F 0.7890(3) 0.4083(3) -0.0736(4) 0.128(2) Uani 0.893(6) 1 d . U P G 5
F11A F 0.7665(3) 0.5150(3) -0.1635(3) 0.1103(15) Uani 0.893(6) 1 d . U P G 5
F12A F 0.8699(2) 0.59090(19) -0.1492(2) 0.0698(8) Uani 0.893(6) 1 d . U P G 5
P2 P 0.82865(7) 0.49867(7) -0.11358(7) 0.0648(3) Uani 1 1 d . U . . .
F7 F 0.91154(16) 0.46780(15) -0.19496(15) 0.0768(7) Uani 1 1 d G U . G -1
F8 F 0.74591(17) 0.52954(16) -0.03208(15) 0.1081(12) Uani 1 1 d G U . G -1
F9B F 0.8973(4) 0.5683(7) -0.1157(7) 0.096(6) Uani 0.107(6) 1 d G U P G -1
F10B F 0.8591(7) 0.4371(8) -0.05263(16) 0.065(5) Uani 0.107(6) 1 d G U P G -1
F11B F 0.7600(4) 0.4288(7) -0.1115(7) 0.070(5) Uani 0.107(6) 1 d G U P G -1
F12B F 0.7980(7) 0.5599(8) -0.17429(16) 0.098(6) Uani 0.107(6) 1 d G U P G -1
F3A F 0.5183(6) 0.0936(5) 0.2111(5) 0.104(2) Uani 0.650(16) 1 d . U P H 8
F4A F 0.5034(4) 0.0979(4) 0.3426(6) 0.082(2) Uani 0.650(16) 1 d . U P H 8
F5A F 0.4068(5) 0.2009(3) 0.3590(4) 0.096(2) Uani 0.650(16) 1 d . U P H 8
F6A F 0.4175(5) 0.2008(5) 0.2263(6) 0.085(2) Uani 0.650(16) 1 d . U P H 8
P1 P 0.45924(6) 0.14927(6) 0.28410(6) 0.0586(3) Uani 1 1 d . U . . .
F1 F 0.37208(14) 0.08529(14) 0.32425(15) 0.0809(8) Uani 1 1 d G U . H -1
F2 F 0.54655(14) 0.21322(14) 0.24407(14) 0.0809(8) Uani 1 1 d G U . H -1
F3B F 0.4894(5) 0.1220(6) 0.1926(2) 0.080(3) Uani 0.350(16) 1 d G U P H -1
F4B F 0.5227(3) 0.0800(2) 0.3030(7) 0.086(3) Uani 0.350(16) 1 d G U P H -1
F5B F 0.4293(5) 0.1766(6) 0.3757(2) 0.079(3) Uani 0.350(16) 1 d G U P H -1
F6B F 0.3956(3) 0.2186(2) 0.2652(7) 0.069(3) Uani 0.350(16) 1 d G U P H -1
C65 C 0.5521(12) 0.0462(8) -0.0071(9) 0.106(4) Uani 0.455(6) 1 d D U P B -1
C66 C 0.4667(12) 0.0338(10) 0.0748(10) 0.093(4) Uani 0.455(6) 1 d D U P B -1
H66A H 0.4666 -0.0210 0.1051 0.139 Uiso 0.455(6) 1 calc GR . P B -1
H66B H 0.4110 0.0384 0.0641 0.139 Uiso 0.455(6) 1 calc GR . P B -1
H66C H 0.4656 0.0759 0.1097 0.139 Uiso 0.455(6) 1 calc GR . P B -1
C67 C 0.559(2) -0.0118(16) -0.0660(16) 0.161(11) Uani 0.455(6) 1 d D U P B -1
H67A H 0.5053 -0.0516 -0.0379 0.241 Uiso 0.455(6) 1 calc R . P B -1
H67B H 0.5571 0.0187 -0.1173 0.241 Uiso 0.455(6) 1 calc R . P B -1
H67C H 0.6176 -0.0410 -0.0822 0.241 Uiso 0.455(6) 1 calc R . P B -1
O9 O 0.6087(10) 0.1012(7) -0.0258(8) 0.133(4) Uani 0.455(6) 1 d . U P B -1
F19A F 0.6051(5) -0.0776(3) 0.1612(3) 0.1034(17) Uani 0.724(5) 1 d . U P I 1
F20A F 0.7017(3) -0.2100(3) 0.0319(3) 0.0763(11) Uani 0.724(5) 1 d . U P I 1
F21A F 0.7531(4) -0.1252(3) 0.0961(4) 0.0987(15) Uani 0.724(5) 1 d . U P I 1
F22A F 0.6786(3) -0.0710(3) 0.0194(3) 0.0798(11) Uani 0.724(5) 1 d . U P I 1
F23A F 0.5554(3) -0.1597(3) 0.0974(3) 0.0867(12) Uani 0.724(5) 1 d . U P I 1
F24A F 0.6285(4) -0.2140(3) 0.1761(3) 0.0967(16) Uani 0.724(5) 1 d . U P I 1
P4A P 0.65390(13) -0.14265(12) 0.09573(12) 0.0678(5) Uani 0.724(5) 1 d . U P I
1
P4B P 0.6630(6) -0.1600(4) 0.1445(6) 0.156(4) Uani 0.276(5) 1 d . U P I -1
F19B F 0.6249(11) -0.1316(9) 0.2387(9) 0.201(8) Uani 0.276(5) 1 d G U P I -1
F20B F 0.7011(12) -0.1885(10) 0.0501(9) 0.163(7) Uani 0.276(5) 1 d G U P I -1
F21B F 0.7505(9) -0.2050(9) 0.1558(11) 0.179(6) Uani 0.276(5) 1 d G U P I -1
F22B F 0.7265(11) -0.0750(8) 0.1021(10) 0.196(8) Uani 0.276(5) 1 d G U P I -1
F23B F 0.5755(10) -0.1151(9) 0.1331(11) 0.188(7) Uani 0.276(5) 1 d G U P I -1
F24B F 0.5998(9) -0.2450(8) 0.1867(10) 0.156(7) Uani 0.276(5) 1 d G U P I -1
O10 O 0.4248(2) 0.2445(3) 0.5952(3) 0.0866(11) Uani 1 1 d . . . . .
H10A H 0.3836 0.2804 0.6128 0.130 Uiso 1 1 d G . . . .
H10B H 0.4048 0.1988 0.6273 0.130 Uiso 1 1 d G . . . .
O11 O 0.5858(4) -0.0808(3) 0.3273(3) 0.0757(13) Uani 0.724(5) 1 d . . P I 1
H11B H 0.5925 -0.0800 0.2766 0.113 Uiso 0.724(5) 1 d G . P I 1
H11C H 0.5599 -0.0369 0.3463 0.113 Uiso 0.724(5) 1 d G . P I 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C10 1.430(7) . ?
C1 N1 1.307(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.504(11) . ?
C2A N1 1.527(6) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.483(17) . ?
C2B N1 1.484(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A N2 1.480(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B N2 1.558(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(5) . ?
C4 N2 1.288(5) . ?
C5 C6 1.418(5) . ?
C5 C31 1.406(5) . ?
C6 H6 0.9500 . ?
C6 N3 1.291(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.447(6) . ?
C7 N3 1.470(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N4 1.478(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.433(6) . ?
C9 N4 1.294(5) . ?
C10 C11 1.408(7) . ?
C11 H11 0.9500 . ?
C11 N5 1.319(6) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.506(12) . ?
C12A N5 1.508(12) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.491(15) . ?
C12B N5 1.468(12) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.589(11) . ?
C14 N5 1.506(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C25 1.428(5) . ?
C16 N6 1.289(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(6) . ?
C17 N6 1.474(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N7 1.483(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.431(5) . ?
C19 N7 1.287(5) . ?
C20 C21 1.424(5) . ?
C20 C40 1.400(5) . ?
C21 H21 0.9500 . ?
C21 N8 1.291(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.50(2) . ?
C22A N8 1.492(12) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.48(3) . ?
C22B N8 1.497(15) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A N9 1.515(8) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B N9 1.537(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.424(6) . ?
C24 N9 1.300(6) . ?
C25 C26 1.410(6) . ?
C26 H26 0.9500 . ?
C26 N10 1.315(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.487(7) . ?
C27 N10 1.466(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.447(9) . ?
C29 N10 1.563(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 N11 1.308(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.499(6) . ?
C32 N11 1.460(5) . ?
C33 C34 1.402(5) . ?
C33 C38 1.388(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(5) . ?
C37 C38 1.390(5) . ?
C37 C39 1.510(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 N12 1.471(5) . ?
C40 H40 0.9500 . ?
C40 N12 1.306(5) . ?
N1 Ni1 1.839(3) . ?
N2 Ni1 1.850(3) . ?
N3 Ni1 1.850(3) . ?
N4 Ni1 1.845(3) . ?
N6 Ni2 1.854(3) . ?
N7 Ni2 1.851(3) . ?
N8 Ni2 1.855(3) . ?
N9 Ni2 1.846(4) . ?
N11 H11A 0.8800 . ?
N12 H12 0.8800 . ?
C41A C42A 1.404(19) . ?
C41A C46A 1.401(17) . ?
C41A O8A 1.294(16) . ?
C41B C42B 1.39(2) . ?
C41B C46B 1.41(2) . ?
C41B O8B 1.293(19) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.444(19) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.45(2) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.348(18) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.37(2) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.44(2) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.43(2) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.40(2) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.40(2) . ?
C46A O1A 1.310(16) . ?
C46B O1B 1.299(18) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.622(16) . ?
C47A O1A 1.441(13) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.584(17) . ?
C47B O1B 1.444(13) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A O2A 1.340(10) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B O2B 1.345(16) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.439(11) . ?
C49A O2A 1.456(10) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.418(16) . ?
C49B O2B 1.425(15) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A O3A 1.466(18) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B O3B 1.33(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52 1.523(10) . ?
C51A O3A 1.42(2) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52 1.511(13) . ?
C51B O3B 1.39(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 O4 1.436(4) . ?
C53 C54 1.393(5) . ?
C53 C58 1.402(5) . ?
C53 O4 1.365(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C58 O5 1.378(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60A 1.539(11) . ?
C59 C60B 1.530(10) . ?
C59 O5 1.443(4) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A O6A 1.405(14) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B O6B 1.407(14) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.440(15) . ?
C61A O6A 1.424(12) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.441(16) . ?
C61B O6B 1.433(16) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A O7A 1.446(14) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B O7B 1.428(15) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.553(17) . ?
C63A O7A 1.352(16) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.547(19) . ?
C63B O7B 1.353(14) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A O8A 1.482(12) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B O8B 1.525(14) . ?
F15A P3 1.666(5) . ?
F16A P3 1.520(4) . ?
F17A P3 1.543(5) . ?
F18A P3 1.612(4) . ?
P3 F13 1.586(2) . ?
P3 F14 1.587(2) . ?
P3 F15B 1.586(2) . ?
P3 F16B 1.583(2) . ?
P3 F17B 1.587(2) . ?
P3 F18B 1.583(2) . ?
F9A P2 1.620(4) . ?
F10A P2 1.571(4) . ?
F11A P2 1.582(4) . ?
F12A P2 1.596(3) . ?
P2 F7 1.590(2) . ?
P2 F8 1.590(2) . ?
P2 F9B 1.587(2) . ?
P2 F10B 1.593(2) . ?
P2 F11B 1.591(2) . ?
P2 F12B 1.588(2) . ?
F3A P1 1.603(6) . ?
F4A P1 1.620(5) . ?
F5A P1 1.562(6) . ?
F6A P1 1.585(4) . ?
P1 F1 1.5919(16) . ?
P1 F2 1.5933(16) . ?
P1 F3B 1.5911(16) . ?
P1 F4B 1.5927(16) . ?
P1 F5B 1.5934(16) . ?
P1 F6B 1.5944(16) . ?
C65 C66 1.470(17) . ?
C65 C67 1.471(18) . ?
C65 O9 1.199(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
F19A P4A 1.600(5) . ?
F19A P4B 1.596(9) . ?
F19A F19B 1.667(19) . ?
F19A F22B 1.734(16) . ?
F19A F23B 1.073(18) . ?
F20A P4A 1.609(5) . ?
F20A P4B 2.078(11) . ?
F20A F20B 0.505(15) . ?
F21A P4A 1.611(5) . ?
F21A P4B 1.391(9) . ?
F21A F21B 1.550(15) . ?
F21A F22B 0.912(14) . ?
F22A P4A 1.571(4) . ?
F23A P4A 1.583(5) . ?
F23A P4B 2.204(13) . ?
F23A F23B 1.163(18) . ?
F24A P4A 1.616(5) . ?
F24A P4B 1.009(8) . ?
F24A F24B 0.644(13) . ?
P4A P4B 0.939(12) . ?
P4A F20B 1.169(14) . ?
P4A F22B 1.673(16) . ?
P4A F23B 1.226(14) . ?
P4A F24B 2.063(14) . ?
P4B F19B 1.626(10) . ?
P4B F20B 1.630(10) . ?
P4B F21B 1.627(10) . ?
P4B F22B 1.629(10) . ?
P4B F23B 1.627(10) . ?
P4B F24B 1.626(10) . ?
F19B O11 1.726(14) . ?
O10 H10A 0.8463 . ?
O10 H10B 0.8489 . ?
O11 H11B 0.8499 . ?
O11 H11C 0.8509 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 H1 117.7 . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C10 124.7(4) . . ?
H2AA C2A H2AB 108.5 . . ?
C3A C2A H2AA 110.2 . . ?
C3A C2A H2AB 110.2 . . ?
C3A C2A N1 107.7(5) . . ?
N1 C2A H2AA 110.2 . . ?
N1 C2A H2AB 110.2 . . ?
H2BA C2B H2BB 110.4 . . ?
C3B C2B H2BA 113.0 . . ?
C3B C2B H2BB 113.0 . . ?
C3B C2B N1 93.9(11) . . ?
N1 C2B H2BA 113.0 . . ?
N1 C2B H2BB 113.0 . . ?
C2A C3A H3AA 111.4 . . ?
C2A C3A H3AB 111.4 . . ?
H3AA C3A H3AB 109.2 . . ?
N2 C3A C2A 102.0(6) . . ?
N2 C3A H3AA 111.4 . . ?
N2 C3A H3AB 111.4 . . ?
C2B C3B H3BA 109.1 . . ?
C2B C3B H3BB 109.1 . . ?
C2B C3B N2 112.5(12) . . ?
H3BA C3B H3BB 107.8 . . ?
N2 C3B H3BA 109.1 . . ?
N2 C3B H3BB 109.1 . . ?
C5 C4 H4 117.8 . . ?
N2 C4 H4 117.8 . . ?
N2 C4 C5 124.4(3) . . ?
C6 C5 C4 120.9(3) . . ?
C31 C5 C4 122.3(3) . . ?
C31 C5 C6 116.8(3) . . ?
C5 C6 H6 117.6 . . ?
N3 C6 C5 124.7(3) . . ?
N3 C6 H6 117.6 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C8 C7 N3 107.8(3) . . ?
N3 C7 H7A 110.2 . . ?
N3 C7 H7B 110.2 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
C7 C8 N4 108.2(4) . . ?
H8A C8 H8B 108.4 . . ?
N4 C8 H8A 110.1 . . ?
N4 C8 H8B 110.1 . . ?
C10 C9 H9 117.5 . . ?
N4 C9 H9 117.5 . . ?
N4 C9 C10 125.0(4) . . ?
C1 C10 C9 119.9(4) . . ?
C11 C10 C1 128.3(4) . . ?
C11 C10 C9 111.8(4) . . ?
C10 C11 H11 113.8 . . ?
N5 C11 C10 132.3(6) . . ?
N5 C11 H11 113.8 . . ?
H12A C12A H12B 107.8 . . ?
C13A C12A H12A 109.1 . . ?
C13A C12A H12B 109.1 . . ?
C13A C12A N5 112.7(13) . . ?
N5 C12A H12A 109.1 . . ?
N5 C12A H12B 109.1 . . ?
H12C C12B H12D 110.3 . . ?
C13B C12B H12C 112.8 . . ?
C13B C12B H12D 112.8 . . ?
N5 C12B H12C 112.8 . . ?
N5 C12B H12D 112.8 . . ?
N5 C12B C13B 94.4(14) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
N5 C14 H14A 108.8 . . ?
N5 C14 H14B 108.8 . . ?
N5 C14 C15 113.6(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C16 H16 118.0 . . ?
N6 C16 H16 118.0 . . ?
N6 C16 C25 124.0(3) . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
N6 C17 H17A 110.4 . . ?
N6 C17 H17B 110.4 . . ?
N6 C17 C18 106.8(3) . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
N7 C18 C17 106.4(3) . . ?
N7 C18 H18A 110.4 . . ?
N7 C18 H18B 110.4 . . ?
C20 C19 H19 117.4 . . ?
N7 C19 H19 117.4 . . ?
N7 C19 C20 125.2(3) . . ?
C21 C20 C19 120.6(3) . . ?
C40 C20 C19 116.1(3) . . ?
C40 C20 C21 123.2(3) . . ?
C20 C21 H21 117.7 . . ?
N8 C21 C20 124.6(3) . . ?
N8 C21 H21 117.7 . . ?
H22A C22A H22B 108.6 . . ?
C23A C22A H22A 110.3 . . ?
C23A C22A H22B 110.3 . . ?
N8 C22A H22A 110.3 . . ?
N8 C22A H22B 110.3 . . ?
N8 C22A C23A 106.9(9) . . ?
H22C C22B H22D 108.9 . . ?
C23B C22B H22C 110.9 . . ?
C23B C22B H22D 110.9 . . ?
C23B C22B N8 104.4(13) . . ?
N8 C22B H22C 110.9 . . ?
N8 C22B H22D 110.9 . . ?
C22A C23A H23A 111.5 . . ?
C22A C23A H23B 111.5 . . ?
C22A C23A N9 101.2(10) . . ?
H23A C23A H23B 109.3 . . ?
N9 C23A H23A 111.5 . . ?
N9 C23A H23B 111.5 . . ?
C22B C23B H23C 111.4 . . ?
C22B C23B H23D 111.4 . . ?
C22B C23B N9 101.6(14) . . ?
H23C C23B H23D 109.3 . . ?
N9 C23B H23C 111.4 . . ?
N9 C23B H23D 111.4 . . ?
C25 C24 H24 117.3 . . ?
N9 C24 H24 117.3 . . ?
N9 C24 C25 125.4(4) . . ?
C24 C25 C16 120.5(4) . . ?
C26 C25 C16 125.9(4) . . ?
C26 C25 C24 113.5(4) . . ?
C25 C26 H26 113.5 . . ?
N10 C26 C25 133.0(4) . . ?
N10 C26 H26 113.5 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
N10 C27 H27A 108.8 . . ?
N10 C27 H27B 108.8 . . ?
N10 C27 C28 113.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
C30 C29 N10 105.0(6) . . ?
N10 C29 H29A 110.7 . . ?
N10 C29 H29B 110.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C31 H31 116.7 . . ?
N11 C31 C5 126.5(3) . . ?
N11 C31 H31 116.7 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N11 C32 H32A 109.5 . . ?
N11 C32 H32B 109.5 . . ?
N11 C32 C33 110.8(3) . . ?
C34 C33 C32 121.1(4) . . ?
C38 C33 C32 120.6(3) . . ?
C38 C33 C34 118.4(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C39 120.1(4) . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 C39 121.0(3) . . ?
C33 C38 C37 121.0(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C37 C39 H39A 108.9 . . ?
C37 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
N12 C39 C37 113.3(3) . . ?
N12 C39 H39A 108.9 . . ?
N12 C39 H39B 108.9 . . ?
C20 C40 H40 115.7 . . ?
N12 C40 C20 128.5(4) . . ?
N12 C40 H40 115.7 . . ?
C1 N1 C2A 120.8(4) . . ?
C1 N1 C2B 110.3(7) . . ?
C1 N1 Ni1 128.0(3) . . ?
C2A N1 Ni1 110.9(3) . . ?
C2B N1 Ni1 118.4(7) . . ?
C3A N2 Ni1 114.9(3) . . ?
C3B N2 Ni1 104.2(7) . . ?
C4 N2 C3A 117.0(4) . . ?
C4 N2 C3B 124.2(7) . . ?
C4 N2 Ni1 127.7(2) . . ?
C6 N3 C7 119.8(3) . . ?
C6 N3 Ni1 127.1(2) . . ?
C7 N3 Ni1 113.1(2) . . ?
C8 N4 Ni1 113.0(2) . . ?
C9 N4 C8 118.7(4) . . ?
C9 N4 Ni1 128.1(3) . . ?
C11 N5 C12A 121.0(7) . . ?
C11 N5 C12B 126.8(10) . . ?
C11 N5 C14 117.0(6) . . ?
C12B N5 C14 110.3(9) . . ?
C14 N5 C12A 121.6(7) . . ?
C16 N6 C17 118.2(3) . . ?
C16 N6 Ni2 128.6(3) . . ?
C17 N6 Ni2 113.0(2) . . ?
C18 N7 Ni2 113.7(2) . . ?
C19 N7 C18 119.0(3) . . ?
C19 N7 Ni2 127.3(3) . . ?
C21 N8 C22A 120.3(6) . . ?
C21 N8 C22B 118.8(7) . . ?
C21 N8 Ni2 127.8(3) . . ?
C22A N8 Ni2 111.5(5) . . ?
C22B N8 Ni2 111.5(7) . . ?
C23A N9 Ni2 113.3(4) . . ?
C23B N9 Ni2 110.8(5) . . ?
C24 N9 C23A 118.3(5) . . ?
C24 N9 C23B 118.1(5) . . ?
C24 N9 Ni2 127.1(3) . . ?
C26 N10 C27 125.6(4) . . ?
C26 N10 C29 117.2(4) . . ?
C27 N10 C29 117.0(4) . . ?
C31 N11 C32 124.1(3) . . ?
C31 N11 H11A 118.0 . . ?
C32 N11 H11A 118.0 . . ?
C39 N12 H12 118.8 . . ?
C40 N12 C39 122.4(4) . . ?
C40 N12 H12 118.8 . . ?
N1 Ni1 N2 86.19(16) . . ?
N1 Ni1 N3 179.62(18) . . ?
N1 Ni1 N4 94.09(16) . . ?
N2 Ni1 N3 93.82(14) . . ?
N4 Ni1 N2 179.27(17) . . ?
N4 Ni1 N3 85.91(13) . . ?
N6 Ni2 N8 177.16(16) . . ?
N7 Ni2 N6 86.42(13) . . ?
N7 Ni2 N8 94.18(14) . . ?
N9 Ni2 N6 93.77(14) . . ?
N9 Ni2 N7 177.7(2) . . ?
N9 Ni2 N8 85.76(15) . . ?
C46A C41A C42A 121.0(13) . . ?
O8A C41A C42A 123.1(14) . . ?
O8A C41A C46A 115.9(13) . . ?
C42B C41B C46B 120.9(16) . . ?
O8B C41B C42B 122.6(18) . . ?
O8B C41B C46B 115.5(15) . . ?
C41A C42A H42A 120.8 . . ?
C41A C42A C43A 118.4(13) . . ?
C43A C42A H42A 120.8 . . ?
C41B C42B H42B 120.7 . . ?
C41B C42B C43B 118.6(15) . . ?
C43B C42B H42B 120.7 . . ?
C42A C43A H43A 119.3 . . ?
C44A C43A C42A 121.5(14) . . ?
C44A C43A H43A 119.3 . . ?
C42B C43B H43B 119.7 . . ?
C44B C43B C42B 120.7(16) . . ?
C44B C43B H43B 119.7 . . ?
C43A C44A H44A 120.4 . . ?
C43A C44A C45A 119.3(15) . . ?
C45A C44A H44A 120.4 . . ?
C43B C44B H44B 120.1 . . ?
C43B C44B C45B 119.8(18) . . ?
C45B C44B H44B 120.1 . . ?
C44A C45A H45A 119.6 . . ?
C46A C45A C44A 120.8(13) . . ?
C46A C45A H45A 119.6 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B C44B 120.1(15) . . ?
C46B C45B H45B 120.0 . . ?
C41A C46A C45A 118.9(13) . . ?
O1A C46A C41A 114.1(14) . . ?
O1A C46A C45A 126.9(15) . . ?
C45B C46B C41B 119.7(14) . . ?
O1B C46B C41B 120.4(17) . . ?
O1B C46B C45B 119.8(17) . . ?
H47A C47A H47B 108.9 . . ?
C48A C47A H47A 110.8 . . ?
C48A C47A H47B 110.8 . . ?
O1A C47A H47A 110.8 . . ?
O1A C47A H47B 110.8 . . ?
O1A C47A C48A 104.8(11) . . ?
H47C C47B H47D 108.4 . . ?
C48B C47B H47C 110.1 . . ?
C48B C47B H47D 110.1 . . ?
O1B C47B H47C 110.1 . . ?
O1B C47B H47D 110.1 . . ?
O1B C47B C48B 108.1(12) . . ?
C47A C48A H48A 112.3 . . ?
C47A C48A H48B 112.3 . . ?
H48A C48A H48B 109.9 . . ?
O2A C48A C47A 97.1(11) . . ?
O2A C48A H48A 112.3 . . ?
O2A C48A H48B 112.3 . . ?
C47B C48B H48C 104.0 . . ?
C47B C48B H48D 104.0 . . ?
H48C C48B H48D 105.5 . . ?
O2B C48B C47B 133(2) . . ?
O2B C48B H48C 104.0 . . ?
O2B C48B H48D 104.0 . . ?
H49A C49A H49B 108.9 . . ?
C50A C49A H49A 110.9 . . ?
C50A C49A H49B 110.9 . . ?
C50A C49A O2A 104.4(7) . . ?
O2A C49A H49A 110.9 . . ?
O2A C49A H49B 110.9 . . ?
H49C C49B H49D 108.4 . . ?
C50B C49B H49C 110.0 . . ?
C50B C49B H49D 110.0 . . ?
C50B C49B O2B 108.4(16) . . ?
O2B C49B H49C 110.0 . . ?
O2B C49B H49D 110.0 . . ?
C49A C50A H50A 110.1 . . ?
C49A C50A H50B 110.1 . . ?
C49A C50A O3A 107.8(8) . . ?
H50A C50A H50B 108.5 . . ?
O3A C50A H50A 110.1 . . ?
O3A C50A H50B 110.1 . . ?
C49B C50B H50C 109.6 . . ?
C49B C50B H50D 109.6 . . ?
H50C C50B H50D 108.1 . . ?
O3B C50B C49B 110.5(17) . . ?
O3B C50B H50C 109.6 . . ?
O3B C50B H50D 109.6 . . ?
H51A C51A H51B 107.7 . . ?
C52 C51A H51A 108.9 . . ?
C52 C51A H51B 108.9 . . ?
O3A C51A H51A 108.9 . . ?
O3A C51A H51B 108.9 . . ?
O3A C51A C52 113.5(12) . . ?
H51C C51B H51D 109.1 . . ?
C52 C51B H51C 111.2 . . ?
C52 C51B H51D 111.2 . . ?
O3B C51B H51C 111.2 . . ?
O3B C51B H51D 111.2 . . ?
O3B C51B C52 103(2) . . ?
C51A C52 H52A 109.9 . . ?
C51A C52 H52B 109.9 . . ?
C51B C52 H52C 109.9 . . ?
C51B C52 H52D 109.9 . . ?
H52A C52 H52B 108.3 . . ?
H52C C52 H52D 108.3 . . ?
O4 C52 C51A 108.9(7) . . ?
O4 C52 C51B 108.8(11) . . ?
O4 C52 H52A 109.9 . . ?
O4 C52 H52B 109.9 . . ?
O4 C52 H52C 109.9 . . ?
O4 C52 H52D 109.9 . . ?
C54 C53 C58 119.1(3) . . ?
O4 C53 C54 124.5(3) . . ?
O4 C53 C58 116.4(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.1(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.1(3) . . ?
O5 C58 C53 115.8(3) . . ?
O5 C58 C57 124.1(3) . . ?
H59A C59 H59B 108.5 . . ?
H59C C59 H59D 108.6 . . ?
C60A C59 H59A 110.3 . . ?
C60A C59 H59B 110.3 . . ?
C60B C59 H59C 110.4 . . ?
C60B C59 H59D 110.4 . . ?
O5 C59 H59A 110.3 . . ?
O5 C59 H59B 110.3 . . ?
O5 C59 H59C 110.4 . . ?
O5 C59 H59D 110.4 . . ?
O5 C59 C60A 107.3(6) . . ?
O5 C59 C60B 106.5(7) . . ?
C59 C60A H60A 107.9 . . ?
C59 C60A H60B 107.9 . . ?
H60A C60A H60B 107.2 . . ?
O6A C60A C59 117.4(9) . . ?
O6A C60A H60A 107.9 . . ?
O6A C60A H60B 107.9 . . ?
C59 C60B H60C 110.2 . . ?
C59 C60B H60D 110.2 . . ?
H60C C60B H60D 108.5 . . ?
O6B C60B C59 107.6(10) . . ?
O6B C60B H60C 110.2 . . ?
O6B C60B H60D 110.2 . . ?
H61A C61A H61B 108.5 . . ?
C62A C61A H61A 110.1 . . ?
C62A C61A H61B 110.1 . . ?
O6A C61A H61A 110.1 . . ?
O6A C61A H61B 110.1 . . ?
O6A C61A C62A 107.8(9) . . ?
H61C C61B H61D 108.4 . . ?
C62B C61B H61C 110.0 . . ?
C62B C61B H61D 110.0 . . ?
O6B C61B H61C 110.0 . . ?
O6B C61B H61D 110.0 . . ?
O6B C61B C62B 108.6(10) . . ?
C61A C62A H62A 109.0 . . ?
C61A C62A H62B 109.0 . . ?
C61A C62A O7A 113.1(9) . . ?
H62A C62A H62B 107.8 . . ?
O7A C62A H62A 109.0 . . ?
O7A C62A H62B 109.0 . . ?
C61B C62B H62C 109.2 . . ?
C61B C62B H62D 109.2 . . ?
H62C C62B H62D 107.9 . . ?
O7B C62B C61B 112.1(13) . . ?
O7B C62B H62C 109.2 . . ?
O7B C62B H62D 109.2 . . ?
H63A C63A H63B 108.3 . . ?
C64A C63A H63A 109.8 . . ?
C64A C63A H63B 109.8 . . ?
O7A C63A H63A 109.8 . . ?
O7A C63A H63B 109.8 . . ?
O7A C63A C64A 109.2(13) . . ?
H63C C63B H63D 107.8 . . ?
C64B C63B H63C 109.1 . . ?
C64B C63B H63D 109.1 . . ?
O7B C63B H63C 109.1 . . ?
O7B C63B H63D 109.1 . . ?
O7B C63B C64B 112.5(18) . . ?
C63A C64A H64A 110.5 . . ?
C63A C64A H64B 110.5 . . ?
H64A C64A H64B 108.7 . . ?
O8A C64A C63A 106.0(12) . . ?
O8A C64A H64A 110.5 . . ?
O8A C64A H64B 110.5 . . ?
C63B C64B H64C 111.1 . . ?
C63B C64B H64D 111.1 . . ?
H64C C64B H64D 109.1 . . ?
O8B C64B C63B 103.2(13) . . ?
O8B C64B H64C 111.1 . . ?
O8B C64B H64D 111.1 . . ?
C46A O1A C47A 118.7(14) . . ?
C46B O1B C47B 124.0(18) . . ?
C48A O2A C49A 111.2(8) . . ?
C48B O2B C49B 114.3(18) . . ?
C51A O3A C50A 111.0(8) . . ?
C50B O3B C51B 110.2(14) . . ?
C53 O4 C52 116.1(3) . . ?
C58 O5 C59 115.1(3) . . ?
C60A O6A C61A 111.9(9) . . ?
C60B O6B C61B 107.6(11) . . ?
C63A O7A C62A 115.5(10) . . ?
C63B O7B C62B 108.7(13) . . ?
C41A O8A C64A 117.8(13) . . ?
C41B O8B C64B 121.3(15) . . ?
F16A P3 F15A 86.0(4) . . ?
F16A P3 F17A 103.2(4) . . ?
F16A P3 F18A 168.5(4) . . ?
F17A P3 F15A 170.4(3) . . ?
F17A P3 F18A 88.3(3) . . ?
F18A P3 F15A 82.4(3) . . ?
F13 P3 F14 179.9 . . ?
F13 P3 F17B 90.0 . . ?
F14 P3 F17B 90.0 . . ?
F15B P3 F13 90.0 . . ?
F15B P3 F14 90.0 . . ?
F15B P3 F17B 179.9 . . ?
F16B P3 F13 90.0 . . ?
F16B P3 F14 90.1 . . ?
F16B P3 F15B 90.0 . . ?
F16B P3 F17B 89.9 . . ?
F16B P3 F18B 180.0 . . ?
F18B P3 F13 89.9 . . ?
F18B P3 F14 90.0 . . ?
F18B P3 F15B 90.0 . . ?
F18B P3 F17B 90.1 . . ?
F10A P2 F9A 89.9(3) . . ?
F10A P2 F11A 94.9(3) . . ?
F10A P2 F12A 176.5(3) . . ?
F11A P2 F9A 175.2(3) . . ?
F11A P2 F12A 88.1(2) . . ?
F12A P2 F9A 87.1(2) . . ?
F7 P2 F8 179.9 . . ?
F7 P2 F10B 90.1 . . ?
F7 P2 F11B 90.0 . . ?
F8 P2 F10B 89.8 . . ?
F8 P2 F11B 90.1 . . ?
F9B P2 F7 89.9 . . ?
F9B P2 F8 90.0 . . ?
F9B P2 F10B 90.0 . . ?
F9B P2 F11B 179.9 . . ?
F9B P2 F12B 90.1 . . ?
F11B P2 F10B 89.9 . . ?
F12B P2 F7 90.0 . . ?
F12B P2 F8 90.1 . . ?
F12B P2 F10B 179.9 . . ?
F12B P2 F11B 90.0 . . ?
F3A P1 F4A 87.8(3) . . ?
F5A P1 F3A 175.2(3) . . ?
F5A P1 F4A 87.6(3) . . ?
F5A P1 F6A 92.3(3) . . ?
F6A P1 F3A 92.3(3) . . ?
F6A P1 F4A 179.0(2) . . ?
F1 P1 F2 179.9 . . ?
F1 P1 F4B 89.9 . . ?
F1 P1 F5B 90.0 . . ?
F1 P1 F6B 90.1 . . ?
F2 P1 F5B 89.9 . . ?
F2 P1 F6B 90.0 . . ?
F3B P1 F1 90.1 . . ?
F3B P1 F2 90.0 . . ?
F3B P1 F4B 89.9 . . ?
F3B P1 F5B 179.9 . . ?
F3B P1 F6B 90.1 . . ?
F4B P1 F2 90.0 . . ?
F4B P1 F5B 90.0 . . ?
F4B P1 F6B 180.0 . . ?
F5B P1 F6B 90.0 . . ?
C66 C65 C67 113.9(17) . . ?
O9 C65 C66 123.0(15) . . ?
O9 C65 C67 123.0(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
P4A F19A F19B 93.8(5) . . ?
P4A F19A F22B 60.1(6) . . ?
P4B F19A P4A 34.2(4) . . ?
P4B F19A F19B 59.8(6) . . ?
P4B F19A F22B 58.4(5) . . ?
F19B F19A F22B 85.2(8) . . ?
F23B F19A P4A 50.0(8) . . ?
F23B F19A P4B 72.2(7) . . ?
F23B F19A F19B 112.4(10) . . ?
F23B F19A F22B 107.9(11) . . ?
P4A F20A P4B 25.7(3) . . ?
F20B F20A P4A 25(2) . . ?
F20B F20A P4B 23.9(19) . . ?
P4B F21A P4A 35.5(5) . . ?
P4B F21A F21B 66.9(5) . . ?
F21B F21A P4A 96.3(6) . . ?
F22B F21A P4A 77.6(11) . . ?
F22B F21A P4B 87.5(10) . . ?
F22B F21A F21B 136.8(14) . . ?
P4A F23A P4B 21.7(2) . . ?
F23B F23A P4A 50.2(7) . . ?
F23B F23A P4B 46.0(7) . . ?
P4B F24A P4A 32.6(7) . . ?
F24B F24A P4A 126.4(19) . . ?
F24B F24A P4B 159(2) . . ?
F19A P4A F20A 178.5(3) . . ?
F19A P4A F21A 90.3(3) . . ?
F19A P4A F24A 89.0(3) . . ?
F19A P4A F22B 64.0(6) . . ?
F19A P4A F24B 94.9(4) . . ?
F20A P4A F21A 90.1(3) . . ?
F20A P4A F24A 89.5(3) . . ?
F20A P4A F22B 116.9(6) . . ?
F20A P4A F24B 83.6(5) . . ?
F21A P4A F24A 89.5(3) . . ?
F21A P4A F22B 32.2(5) . . ?
F21A P4A F24B 102.8(5) . . ?
F22A P4A F19A 89.3(3) . . ?
F22A P4A F20A 92.2(3) . . ?
F22A P4A F21A 89.6(3) . . ?
F22A P4A F23A 91.1(2) . . ?
F22A P4A F24A 178.1(3) . . ?
F22A P4A F22B 72.2(6) . . ?
F22A P4A F24B 166.9(5) . . ?
F23A P4A F19A 88.9(3) . . ?
F23A P4A F20A 90.8(3) . . ?
F23A P4A F21A 178.8(3) . . ?
F23A P4A F24A 89.7(3) . . ?
F23A P4A F22B 147.5(6) . . ?
F23A P4A F24B 76.6(5) . . ?
F24A P4A F22B 106.3(6) . . ?
F24A P4A F24B 14.5(6) . . ?
P4B P4A F19A 72.6(5) . . ?
P4B P4A F20A 106.3(5) . . ?
P4B P4A F21A 59.3(5) . . ?
P4B P4A F22A 143.0(6) . . ?
P4B P4A F23A 119.6(5) . . ?
P4B P4A F24A 35.4(5) . . ?
P4B P4A F20B 100.7(10) . . ?
P4B P4A F22B 70.9(8) . . ?
P4B P4A F23B 96.6(9) . . ?
P4B P4A F24B 49.9(5) . . ?
F20B P4A F19A 169.9(9) . . ?
F20B P4A F20A 10.4(9) . . ?
F20B P4A F21A 79.7(9) . . ?
F20B P4A F22A 92.0(8) . . ?
F20B P4A F23A 101.1(9) . . ?
F20B P4A F24A 89.5(8) . . ?
F20B P4A F22B 107.0(8) . . ?
F20B P4A F23B 147.9(13) . . ?
F20B P4A F24B 86.1(6) . . ?
F22B P4A F24B 120.8(7) . . ?
F23B P4A F19A 42.1(9) . . ?
F23B P4A F20A 137.6(9) . . ?
F23B P4A F21A 132.3(9) . . ?
F23B P4A F22A 90.2(7) . . ?
F23B P4A F23A 46.8(9) . . ?
F23B P4A F24A 89.1(8) . . ?
F23B P4A F22B 104.2(8) . . ?
F23B P4A F24B 84.7(6) . . ?
F19A P4B F20A 121.2(7) . . ?
F19A P4B F23A 69.7(5) . . ?
F19A P4B F19B 62.3(7) . . ?
F19A P4B F20B 117.6(7) . . ?
F19A P4B F21B 141.2(7) . . ?
F19A P4B F22B 65.1(6) . . ?
F19A P4B F23B 38.9(7) . . ?
F19A P4B F24B 115.0(6) . . ?
F20A P4B F23A 64.0(4) . . ?
F21A P4B F19A 99.1(5) . . ?
F21A P4B F20A 79.4(5) . . ?
F21A P4B F23A 123.8(7) . . ?
F21A P4B F19B 106.7(7) . . ?
F21A P4B F20B 73.3(7) . . ?
F21A P4B F21B 61.2(7) . . ?
F21A P4B F22B 34.0(5) . . ?
F21A P4B F23B 118.7(7) . . ?
F21A P4B F24B 145.9(5) . . ?
F24A P4B F19A 118.1(8) . . ?
F24A P4B F20A 87.5(7) . . ?
F24A P4B F21A 142.0(10) . . ?
F24A P4B F23A 79.8(8) . . ?
F24A P4B F19B 85.3(9) . . ?
F24A P4B F20B 94.7(9) . . ?
F24A P4B F21B 83.3(9) . . ?
F24A P4B F22B 171.8(10) . . ?
F24A P4B F23B 96.7(9) . . ?
F24A P4B F24B 8.3(10) . . ?
P4A P4B F19A 73.2(6) . . ?
P4A P4B F20A 48.0(5) . . ?
P4A P4B F21A 85.2(6) . . ?
P4A P4B F23A 38.6(5) . . ?
P4A P4B F24A 112.0(11) . . ?
P4A P4B F19B 135.1(7) . . ?
P4A P4B F20B 44.8(7) . . ?
P4A P4B F21B 131.5(7) . . ?
P4A P4B F22B 76.1(8) . . ?
P4A P4B F23B 48.5(7) . . ?
P4A P4B F24B 103.9(8) . . ?
F19B P4B F20A 172.8(6) . . ?
F19B P4B F23A 114.0(6) . . ?
F19B P4B F20B 179.9 . . ?
F19B P4B F21B 90.1 . . ?
F19B P4B F22B 90.0 . . ?
F19B P4B F23B 90.0 . . ?
F20B P4B F20A 7.2(6) . . ?
F20B P4B F23A 66.0(6) . . ?
F21B P4B F20A 89.6(7) . . ?
F21B P4B F23A 149.0(5) . . ?
F21B P4B F20B 90.0 . . ?
F21B P4B F22B 89.9 . . ?
F21B P4B F23B 179.91(9) . . ?
F22B P4B F20A 97.2(6) . . ?
F22B P4B F23A 108.3(5) . . ?
F22B P4B F20B 90.0 . . ?
F23B P4B F20A 90.3(7) . . ?
F23B P4B F23A 30.9(5) . . ?
F23B P4B F20B 89.9 . . ?
F23B P4B F22B 90.0 . . ?
F24B P4B F20A 82.7(6) . . ?
F24B P4B F23A 71.7(5) . . ?
F24B P4B F19B 90.1 . . ?
F24B P4B F20B 89.9 . . ?
F24B P4B F21B 90.0 . . ?
F24B P4B F22B 179.88(9) . . ?
F24B P4B F23B 90.0 . . ?
F19A F19B O11 111.1(9) . . ?
P4B F19B F19A 58.0(5) . . ?
P4B F19B O11 167.9(10) . . ?
F20A F20B P4A 145(3) . . ?
F20A F20B P4B 149(2) . . ?
P4A F20B P4B 34.5(6) . . ?
F21A F21B P4B 51.9(5) . . ?
F21A F22B F19A 115.1(11) . . ?
F21A F22B P4A 70.2(10) . . ?
F21A F22B P4B 58.5(8) . . ?
P4A F22B F19A 56.0(5) . . ?
P4B F22B F19A 56.5(4) . . ?
P4B F22B P4A 33.0(4) . . ?
F19A F23B F23A 170.9(15) . . ?
F19A F23B P4A 88.0(12) . . ?
F19A F23B P4B 69.0(8) . . ?
F23A F23B P4A 83.0(11) . . ?
F23A F23B P4B 103.1(10) . . ?
P4A F23B P4B 35.0(6) . . ?
F24A F24B P4A 39.1(14) . . ?
F24A F24B P4B 13.0(15) . . ?
P4B F24B P4A 26.2(4) . . ?
H10A O10 H10B 109.7 . . ?
F19B O11 H11B 33.2 . . ?
F19B O11 H11C 142.7 . . ?
H11B O11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C10 C11 N5 -5.2(10) . . . . ?
C1 N1 Ni1 N2 -175.4(5) . . . . ?
C1 N1 Ni1 N4 5.2(5) . . . . ?
C2A C3A N2 C4 148.8(5) . . . . ?
C2A C3A N2 Ni1 -38.4(7) . . . . ?
C2A N1 Ni1 N2 10.2(5) . . . . ?
C2A N1 Ni1 N4 -169.1(5) . . . . ?
C2B C3B N2 C4 -157.5(11) . . . . ?
C2B C3B N2 Ni1 43.3(14) . . . . ?
C2B N1 Ni1 N2 -18.3(9) . . . . ?
C2B N1 Ni1 N4 162.4(9) . . . . ?
C3A C2A N1 C1 150.7(6) . . . . ?
C3A C2A N1 Ni1 -34.4(8) . . . . ?
C3A N2 Ni1 N1 17.1(5) . . . . ?
C3A N2 Ni1 N3 -162.5(5) . . . . ?
C3B C2B N1 C1 -157.4(9) . . . . ?
C3B C2B N1 Ni1 41.7(14) . . . . ?
C3B N2 Ni1 N1 -12.7(7) . . . . ?
C3B N2 Ni1 N3 167.7(7) . . . . ?
C4 C5 C6 N3 4.4(6) . . . . ?
C4 C5 C31 N11 -5.4(6) . . . . ?
C4 N2 Ni1 N1 -170.9(4) . . . . ?
C4 N2 Ni1 N3 9.4(4) . . . . ?
C5 C4 N2 C3A 169.7(6) . . . . ?
C5 C4 N2 C3B -156.4(8) . . . . ?
C5 C4 N2 Ni1 -2.1(7) . . . . ?
C5 C6 N3 C7 -174.0(4) . . . . ?
C5 C6 N3 Ni1 6.7(6) . . . . ?
C5 C31 N11 C32 176.4(4) . . . . ?
C6 C5 C31 N11 177.2(4) . . . . ?
C6 N3 Ni1 N2 -11.7(4) . . . . ?
C6 N3 Ni1 N4 167.7(3) . . . . ?
C7 C8 N4 C9 -155.7(4) . . . . ?
C7 C8 N4 Ni1 29.3(5) . . . . ?
C7 N3 Ni1 N2 169.0(3) . . . . ?
C7 N3 Ni1 N4 -11.7(3) . . . . ?
C8 C7 N3 C6 -148.8(4) . . . . ?
C8 C7 N3 Ni1 30.6(5) . . . . ?
C8 N4 Ni1 N1 170.4(3) . . . . ?
C8 N4 Ni1 N3 -10.0(3) . . . . ?
C9 C10 C11 N5 178.2(6) . . . . ?
C9 N4 Ni1 N1 -4.0(4) . . . . ?
C9 N4 Ni1 N3 175.6(4) . . . . ?
C10 C1 N1 C2A 169.9(6) . . . . ?
C10 C1 N1 C2B -162.6(10) . . . . ?
C10 C1 N1 Ni1 -4.0(8) . . . . ?
C10 C9 N4 C8 -172.7(4) . . . . ?
C10 C9 N4 Ni1 1.5(7) . . . . ?
C10 C11 N5 C12A -12.4(11) . . . . ?
C10 C11 N5 C12B 24.2(15) . . . . ?
C10 C11 N5 C14 174.5(6) . . . . ?
C13A C12A N5 C11 98.8(11) . . . . ?
C13A C12A N5 C14 -88.4(11) . . . . ?
C13B C12B N5 C11 -99.7(16) . . . . ?
C13B C12B N5 C14 108.4(14) . . . . ?
C15 C14 N5 C11 -80.6(8) . . . . ?
C15 C14 N5 C12A 106.3(10) . . . . ?
C15 C14 N5 C12B 74.3(12) . . . . ?
C16 C25 C26 N10 -10.5(13) . . . . ?
C16 N6 Ni2 N7 -170.5(4) . . . . ?
C16 N6 Ni2 N9 7.2(4) . . . . ?
C17 C18 N7 C19 150.6(4) . . . . ?
C17 C18 N7 Ni2 -29.8(4) . . . . ?
C17 N6 Ni2 N7 14.2(3) . . . . ?
C17 N6 Ni2 N9 -168.1(3) . . . . ?
C18 C17 N6 C16 150.7(4) . . . . ?
C18 C17 N6 Ni2 -33.5(4) . . . . ?
C18 N7 Ni2 N6 9.7(3) . . . . ?
C18 N7 Ni2 N8 -173.1(3) . . . . ?
C19 C20 C21 N8 1.8(6) . . . . ?
C19 C20 C40 N12 -179.9(4) . . . . ?
C19 N7 Ni2 N6 -170.8(4) . . . . ?
C19 N7 Ni2 N8 6.4(4) . . . . ?
C20 C19 N7 C18 175.5(4) . . . . ?
C20 C19 N7 Ni2 -4.0(6) . . . . ?
C20 C21 N8 C22A -169.0(8) . . . . ?
C20 C21 N8 C22B 165.5(11) . . . . ?
C20 C21 N8 Ni2 2.8(6) . . . . ?
C20 C40 N12 C39 -177.0(4) . . . . ?
C21 C20 C40 N12 2.4(7) . . . . ?
C21 N8 Ni2 N7 -5.8(4) . . . . ?
C21 N8 Ni2 N9 176.5(4) . . . . ?
C22A C23A N9 C24 -151.0(8) . . . . ?
C22A C23A N9 Ni2 40.8(11) . . . . ?
C22A N8 Ni2 N7 166.5(7) . . . . ?
C22A N8 Ni2 N9 -11.2(7) . . . . ?
C22B C23B N9 C24 156.3(11) . . . . ?
C22B C23B N9 Ni2 -44.5(16) . . . . ?
C22B N8 Ni2 N7 -169.5(10) . . . . ?
C22B N8 Ni2 N9 12.8(10) . . . . ?
C23A C22A N8 C21 -149.5(8) . . . . ?
C23A C22A N8 Ni2 37.5(13) . . . . ?
C23A N9 Ni2 N6 159.3(7) . . . . ?
C23A N9 Ni2 N8 -17.9(7) . . . . ?
C23B C22B N8 C21 153.3(12) . . . . ?
C23B C22B N8 Ni2 -41.4(19) . . . . ?
C23B N9 Ni2 N6 -164.5(9) . . . . ?
C23B N9 Ni2 N8 18.4(9) . . . . ?
C24 C25 C26 N10 173.9(8) . . . . ?
C24 N9 Ni2 N6 -7.6(6) . . . . ?
C24 N9 Ni2 N8 175.2(6) . . . . ?
C25 C16 N6 C17 172.5(5) . . . . ?
C25 C16 N6 Ni2 -2.5(7) . . . . ?
C25 C24 N9 C23A -162.6(9) . . . . ?
C25 C24 N9 C23B 159.0(11) . . . . ?
C25 C24 N9 Ni2 3.7(11) . . . . ?
C25 C26 N10 C27 -5.0(13) . . . . ?
C25 C26 N10 C29 170.4(8) . . . . ?
C28 C27 N10 C26 91.9(8) . . . . ?
C28 C27 N10 C29 -83.4(6) . . . . ?
C30 C29 N10 C26 100.6(7) . . . . ?
C30 C29 N10 C27 -83.7(6) . . . . ?
C31 C5 C6 N3 -178.1(4) . . . . ?
C32 C33 C34 C35 179.5(4) . . . . ?
C32 C33 C38 C37 -178.4(3) . . . . ?
C33 C32 N11 C31 131.6(4) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C33 C38 C37 1.9(5) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C35 C36 C37 C39 -178.6(4) . . . . ?
C36 C37 C38 C33 -1.9(5) . . . . ?
C36 C37 C39 N12 -110.4(4) . . . . ?
C37 C39 N12 C40 -112.6(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C38 C37 C39 N12 70.3(5) . . . . ?
C39 C37 C38 C33 177.4(3) . . . . ?
C40 C20 C21 N8 179.5(4) . . . . ?
N1 C1 C10 C9 -0.2(8) . . . . ?
N1 C1 C10 C11 -176.6(5) . . . . ?
N1 C2A C3A N2 43.9(8) . . . . ?
N1 C2B C3B N2 -51.4(16) . . . . ?
N2 C4 C5 C6 -6.8(6) . . . . ?
N2 C4 C5 C31 175.9(4) . . . . ?
N3 C7 C8 N4 -36.9(5) . . . . ?
N4 C9 C10 C1 1.5(8) . . . . ?
N4 C9 C10 C11 178.4(5) . . . . ?
N6 C16 C25 C24 -4.2(9) . . . . ?
N6 C16 C25 C26 -179.6(6) . . . . ?
N6 C17 C18 N7 38.8(4) . . . . ?
N7 C19 C20 C21 -1.2(6) . . . . ?
N7 C19 C20 C40 -179.0(4) . . . . ?
N8 C22A C23A N9 -47.3(13) . . . . ?
N8 C22B C23B N9 52.0(19) . . . . ?
N9 C24 C25 C16 3.6(11) . . . . ?
N9 C24 C25 C26 179.6(7) . . . . ?
N11 C32 C33 C34 114.9(4) . . . . ?
N11 C32 C33 C38 -64.9(5) . . . . ?
C41A C42A C43A C44A 0.5(14) . . . . ?
C41A C46A O1A C47A -167.7(13) . . . . ?
C41B C42B C43B C44B -0.9(17) . . . . ?
C41B C46B O1B C47B -164.2(15) . . . . ?
C42A C41A C46A C45A 4.3(18) . . . . ?
C42A C41A C46A O1A -172.9(11) . . . . ?
C42A C41A O8A C64A -13.5(16) . . . . ?
C42A C43A C44A C45A 0(2) . . . . ?
C42B C41B C46B C45B 6(2) . . . . ?
C42B C41B C46B O1B -178.1(14) . . . . ?
C42B C41B O8B C64B -18(3) . . . . ?
C42B C43B C44B C45B 0(3) . . . . ?
C43A C44A C45A C46A 2(2) . . . . ?
C43B C44B C45B C46B 3(3) . . . . ?
C44A C45A C46A C41A -4(2) . . . . ?
C44A C45A C46A O1A 173.0(14) . . . . ?
C44B C45B C46B C41B -6(3) . . . . ?
C44B C45B C46B O1B 177.5(16) . . . . ?
C45A C46A O1A C47A 15(2) . . . . ?
C45B C46B O1B C47B 12(3) . . . . ?
C46A C41A C42A C43A -2.6(13) . . . . ?
C46A C41A O8A C64A 169.6(10) . . . . ?
C46B C41B C42B C43B -2.1(15) . . . . ?
C46B C41B O8B C64B 173.6(18) . . . . ?
C47A C48A O2A C49A 70.5(11) . . . . ?
C47B C48B O2B C49B -171(2) . . . . ?
C48A C47A O1A C46A 179.5(13) . . . . ?
C48B C47B O1B C46B -87(3) . . . . ?
C49A C50A O3A C51A 173.9(12) . . . . ?
C49B C50B O3B C51B 170(2) . . . . ?
C50A C49A O2A C48A 166.1(10) . . . . ?
C50B C49B O2B C48B -166(2) . . . . ?
C51A C52 O4 C53 168.8(9) . . . . ?
C51B C52 O4 C53 -176.7(14) . . . . ?
C52 C51A O3A C50A -168.6(11) . . . . ?
C52 C51B O3B C50B -167(2) . . . . ?
C53 C54 C55 C56 -1.6(6) . . . . ?
C53 C58 O5 C59 179.6(3) . . . . ?
C54 C53 C58 C57 -1.2(5) . . . . ?
C54 C53 C58 O5 179.4(3) . . . . ?
C54 C53 O4 C52 -5.0(5) . . . . ?
C54 C55 C56 C57 0.3(6) . . . . ?
C55 C56 C57 C58 0.5(6) . . . . ?
C56 C57 C58 C53 0.0(5) . . . . ?
C56 C57 C58 O5 179.3(3) . . . . ?
C57 C58 O5 C59 0.3(5) . . . . ?
C58 C53 C54 C55 2.0(6) . . . . ?
C58 C53 O4 C52 175.4(3) . . . . ?
C59 C60A O6A C61A 88.6(11) . . . . ?
C59 C60B O6B C61B 87.8(13) . . . . ?
C60A C59 O5 C58 -170.0(6) . . . . ?
C60B C59 O5 C58 167.1(6) . . . . ?
C61A C62A O7A C63A 173.3(11) . . . . ?
C61B C62B O7B C63B 158.8(14) . . . . ?
C62A C61A O6A C60A -172.1(9) . . . . ?
C62B C61B O6B C60B -168.1(12) . . . . ?
C63A C64A O8A C41A 179.6(11) . . . . ?
C63B C64B O8B C41B 176.0(17) . . . . ?
C64A C63A O7A C62A -175.4(11) . . . . ?
C64B C63B O7B C62B -169.5(13) . . . . ?
O1A C47A C48A O2A 75.2(14) . . . . ?
O1B C47B C48B O2B -59(4) . . . . ?
O2A C49A C50A O3A 69.5(12) . . . . ?
O2B C49B C50B O3B 65(2) . . . . ?
O3A C51A C52 O4 -76.2(14) . . . . ?
O3B C51B C52 O4 -85.5(19) . . . . ?
O4 C53 C54 C55 -177.5(3) . . . . ?
O4 C53 C58 C57 178.3(3) . . . . ?
O4 C53 C58 O5 -1.0(5) . . . . ?
O5 C59 C60A O6A 74.7(11) . . . . ?
O5 C59 C60B O6B 81.1(11) . . . . ?
O6A C61A C62A O7A 71.5(13) . . . . ?
O6B C61B C62B O7B 65.4(17) . . . . ?
O7A C63A C64A O8A -83.2(14) . . . . ?
O7B C63B C64B O8B -71(2) . . . . ?
O8A C41A C42A C43A -179.4(11) . . . . ?
O8A C41A C46A C45A -178.8(12) . . . . ?
O8A C41A C46A O1A 4.0(17) . . . . ?
O8B C41B C42B C43B -170.2(18) . . . . ?
O8B C41B C46B C45B 174.7(17) . . . . ?
O8B C41B C46B O1B -9(2) . . . . ?
F19A P4A P4B F20A 178.9(3) . . . . ?
F19A P4A P4B F21A -101.0(4) . . . . ?
F19A P4A P4B F23A 78.4(5) . . . . ?
F19A P4A P4B F24A 114.1(9) . . . . ?
F19A P4A P4B F19B 7.8(8) . . . . ?
F19A P4A P4B F20B -172.2(8) . . . . ?
F19A P4A P4B F21B -145.0(9) . . . . ?
F19A P4A P4B F22B -67.8(6) . . . . ?
F19A P4A P4B F23B 35.0(9) . . . . ?
F19A P4A P4B F24B 112.4(6) . . . . ?
F19A P4A F20B F20A 171.7(18) . . . . ?
F19A P4A F20B P4B 48(4) . . . . ?
F19A P4A F22B F21A 141.8(13) . . . . ?
F19A P4A F22B P4B 79.5(6) . . . . ?
F19A P4A F23B F23A -179.9(16) . . . . ?
F19A P4A F23B P4B -54.8(11) . . . . ?
F19A P4B F19B O11 -27(5) . . . . ?
F19A P4B F20B F20A -121(5) . . . . ?
F19A P4B F20B P4A -8.5(9) . . . . ?
F19A P4B F21B F21A -66.7(10) . . . . ?
F19A P4B F22B F21A -180.0(18) . . . . ?
F19A P4B F22B P4A -77.7(8) . . . . ?
F19A P4B F23B F23A 175.4(17) . . . . ?
F19A P4B F23B P4A 118.9(13) . . . . ?
F19A P4B F24B F24A -114(5) . . . . ?
F19A P4B F24B P4A 77.7(8) . . . . ?
F20A P4A P4B F19A -178.9(3) . . . . ?
F20A P4A P4B F21A 80.1(4) . . . . ?
F20A P4A P4B F23A -100.5(5) . . . . ?
F20A P4A P4B F24A -64.8(9) . . . . ?
F20A P4A P4B F19B -171.0(9) . . . . ?
F20A P4A P4B F20B 9.0(9) . . . . ?
F20A P4A P4B F21B 36.1(9) . . . . ?
F20A P4A P4B F22B 113.4(6) . . . . ?
F20A P4A P4B F23B -143.9(9) . . . . ?
F20A P4A P4B F24B -66.5(6) . . . . ?
F20A P4A F20B P4B -124(5) . . . . ?
F20A P4A F22B F19A -178.6(3) . . . . ?
F20A P4A F22B F21A -36.7(13) . . . . ?
F20A P4A F22B P4B -99.1(6) . . . . ?
F20A P4A F23B F19A 177.8(4) . . . . ?
F20A P4A F23B F23A -2.1(15) . . . . ?
F20A P4A F23B P4B 123.0(10) . . . . ?
F20A P4B F20B P4A 113(6) . . . . ?
F20A P4B F21B F21A 78.1(6) . . . . ?
F20A P4B F22B F19A 121.1(8) . . . . ?
F20A P4B F22B F21A -58.9(12) . . . . ?
F20A P4B F22B P4A 43.4(4) . . . . ?
F20A P4B F23B F19A -144.9(10) . . . . ?
F20A P4B F23B F23A 30.5(9) . . . . ?
F20A P4B F23B P4A -26.0(7) . . . . ?
F20A P4B F24B F24A 125(5) . . . . ?
F20A P4B F24B P4A -43.4(4) . . . . ?
F21A P4A P4B F19A 101.0(4) . . . . ?
F21A P4A P4B F20A -80.1(4) . . . . ?
F21A P4A P4B F23A 179.4(3) . . . . ?
F21A P4A P4B F24A -144.9(10) . . . . ?
F21A P4A P4B F19B 108.8(10) . . . . ?
F21A P4A P4B F20B -71.2(10) . . . . ?
F21A P4A P4B F21B -44.0(8) . . . . ?
F21A P4A P4B F22B 33.2(6) . . . . ?
F21A P4A P4B F23B 136.0(8) . . . . ?
F21A P4A P4B F24B -146.6(6) . . . . ?
F21A P4A F20B F20A 180(5) . . . . ?
F21A P4A F20B P4B 55.8(7) . . . . ?
F21A P4A F22B F19A -141.8(13) . . . . ?
F21A P4A F22B P4B -62.4(11) . . . . ?
F21A P4A F23B F19A 0.9(15) . . . . ?
F21A P4A F23B F23A -179.0(4) . . . . ?
F21A P4A F23B P4B -53.9(7) . . . . ?
F21A P4B F19B F19A 91.6(6) . . . . ?
F21A P4B F19B O11 65(5) . . . . ?
F21A P4B F20B F20A 147(6) . . . . ?
F21A P4B F20B P4A -100.1(10) . . . . ?
F21A P4B F22B F19A 180.0(18) . . . . ?
F21A P4B F22B P4A 102.3(14) . . . . ?
F21A P4B F23B F19A -66.8(10) . . . . ?
F21A P4B F23B F23A 108.6(11) . . . . ?
F21A P4B F23B P4A 52.1(9) . . . . ?
F21A P4B F24B F24A 67(5) . . . . ?
F21A P4B F24B P4A -102.2(14) . . . . ?
F22A P4A P4B F19A 64.1(8) . . . . ?
F22A P4A P4B F20A -117.0(8) . . . . ?
F22A P4A P4B F21A -36.9(9) . . . . ?
F22A P4A P4B F23A 142.5(10) . . . . ?
F22A P4A P4B F24A 178.2(5) . . . . ?
F22A P4A P4B F19B 72.0(12) . . . . ?
F22A P4A P4B F20B -108.0(12) . . . . ?
F22A P4A P4B F21B -80.9(11) . . . . ?
F22A P4A P4B F22B -3.6(7) . . . . ?
F22A P4A P4B F23B 99.1(11) . . . . ?
F22A P4A P4B F24B 176.5(7) . . . . ?
F22A P4A F20B F20A -91(5) . . . . ?
F22A P4A F20B P4B 145.1(7) . . . . ?
F22A P4A F22B F19A 98.2(4) . . . . ?
F22A P4A F22B F21A -119.9(11) . . . . ?
F22A P4A F22B P4B 177.7(5) . . . . ?
F22A P4A F23B F19A -88.7(9) . . . . ?
F22A P4A F23B F23A 91.4(8) . . . . ?
F22A P4A F23B P4B -143.6(6) . . . . ?
F23A P4A P4B F19A -78.4(5) . . . . ?
F23A P4A P4B F20A 100.5(5) . . . . ?
F23A P4A P4B F21A -179.4(3) . . . . ?
F23A P4A P4B F24A 35.7(10) . . . . ?
F23A P4A P4B F19B -70.5(10) . . . . ?
F23A P4A P4B F20B 109.5(10) . . . . ?
F23A P4A P4B F21B 136.6(7) . . . . ?
F23A P4A P4B F22B -146.1(6) . . . . ?
F23A P4A P4B F23B -43.4(7) . . . . ?
F23A P4A P4B F24B 34.0(6) . . . . ?
F23A P4A F20B F20A 0(5) . . . . ?
F23A P4A F20B P4B -123.4(7) . . . . ?
F23A P4A F22B F19A 36.1(12) . . . . ?
F23A P4A F22B F21A 177.9(6) . . . . ?
F23A P4A F22B P4B 115.6(10) . . . . ?
F23A P4A F23B F19A 179.9(16) . . . . ?
F23A P4A F23B P4B 125.1(8) . . . . ?
F23A P4B F19B F19A -48.6(6) . . . . ?
F23A P4B F19B O11 -75(5) . . . . ?
F23A P4B F20B F20A -73(5) . . . . ?
F23A P4B F20B P4A 40.1(8) . . . . ?
F23A P4B F21B F21A 108.5(11) . . . . ?
F23A P4B F22B F19A 56.2(6) . . . . ?
F23A P4B F22B F21A -123.8(13) . . . . ?
F23A P4B F22B P4A -21.5(5) . . . . ?
F23A P4B F23B F19A -175.4(17) . . . . ?
F23A P4B F23B P4A -56.5(10) . . . . ?
F23A P4B F24B F24A -170(5) . . . . ?
F23A P4B F24B P4A 21.6(5) . . . . ?
F24A P4A P4B F19A -114.1(9) . . . . ?
F24A P4A P4B F20A 64.8(9) . . . . ?
F24A P4A P4B F21A 144.9(10) . . . . ?
F24A P4A P4B F23A -35.7(10) . . . . ?
F24A P4A P4B F19B -106.2(13) . . . . ?
F24A P4A P4B F20B 73.7(13) . . . . ?
F24A P4A P4B F21B 100.9(12) . . . . ?
F24A P4A P4B F22B 178.2(8) . . . . ?
F24A P4A P4B F23B -79.1(12) . . . . ?
F24A P4A P4B F24B -1.7(8) . . . . ?
F24A P4A F20B F20A 90(5) . . . . ?
F24A P4A F20B P4B -33.8(6) . . . . ?
F24A P4A F22B F19A -80.6(5) . . . . ?
F24A P4A F22B F21A 61.2(11) . . . . ?
F24A P4A F22B P4B -1.1(5) . . . . ?
F24A P4A F23B F19A 89.5(9) . . . . ?
F24A P4A F23B F23A -90.4(7) . . . . ?
F24A P4A F23B P4B 34.7(6) . . . . ?
F24A P4B F19B F19A -125.2(10) . . . . ?
F24A P4B F19B O11 -152(5) . . . . ?
F24A P4B F20B F20A 4(5) . . . . ?
F24A P4B F20B P4A 116.7(14) . . . . ?
F24A P4B F21B F21A 165.7(12) . . . . ?
F24A P4B F23B F19A 127.5(13) . . . . ?
F24A P4B F23B F23A -57.0(10) . . . . ?
F24A P4B F23B P4A -113.5(12) . . . . ?
F24A P4B F24B P4A -169(5) . . . . ?
P4A F19A P4B F20A -1.0(3) . . . . ?
P4A F19A P4B F21A 82.1(6) . . . . ?
P4A F19A P4B F23A -40.7(4) . . . . ?
P4A F19A P4B F24A -106.4(14) . . . . ?
P4A F19A P4B F19B -173.7(7) . . . . ?
P4A F19A P4B F20B 6.2(7) . . . . ?
P4A F19A P4B F21B 136.7(11) . . . . ?
P4A F19A P4B F22B 82.1(8) . . . . ?
P4A F19A P4B F23B -43.2(11) . . . . ?
P4A F19A P4B F24B -97.8(8) . . . . ?
P4A F19A F19B P4B 3.5(4) . . . . ?
P4A F19A F19B O11 177.7(8) . . . . ?
P4A F19A F22B F21A -39.9(15) . . . . ?
P4A F19A F22B P4B -40.0(5) . . . . ?
P4A F19A F23B P4B 30.1(7) . . . . ?
P4A F20A F20B P4B 65(5) . . . . ?
P4A F21A P4B F19A -72.1(6) . . . . ?
P4A F21A P4B F20A 48.1(4) . . . . ?
P4A F21A P4B F23A -0.5(3) . . . . ?
P4A F21A P4B F24A 120(2) . . . . ?
P4A F21A P4B F19B -135.7(8) . . . . ?
P4A F21A P4B F20B 44.1(8) . . . . ?
P4A F21A P4B F21B 143.6(7) . . . . ?
P4A F21A P4B F22B -72.1(14) . . . . ?
P4A F21A P4B F23B -36.4(7) . . . . ?
P4A F21A P4B F24B 107.8(14) . . . . ?
P4A F21A F21B P4B -20.3(4) . . . . ?
P4A F21A F22B F19A 34.4(11) . . . . ?
P4A F21A F22B P4B 34.5(6) . . . . ?
P4A F23A F23B P4B -28.8(4) . . . . ?
P4A F24A P4B F19A 82.1(12) . . . . ?
P4A F24A P4B F20A -42.3(6) . . . . ?
P4A F24A P4B F21A -112(2) . . . . ?
P4A F24A P4B F23A 21.7(7) . . . . ?
P4A F24A P4B F19B 137.1(9) . . . . ?
P4A F24A P4B F20B -42.8(9) . . . . ?
P4A F24A P4B F21B -132.2(9) . . . . ?
P4A F24A P4B F23B 47.7(9) . . . . ?
P4A F24A P4B F24B 12(6) . . . . ?
P4A F24A F24B P4B -8(4) . . . . ?
P4A P4B F19B F19A -8.5(9) . . . . ?
P4A P4B F19B O11 -35(5) . . . . ?
P4A P4B F20B F20A -113(6) . . . . ?
P4A P4B F21B F21A 52.2(9) . . . . ?
P4A P4B F22B F19A 77.7(8) . . . . ?
P4A P4B F22B F21A -102.3(14) . . . . ?
P4A P4B F23B F19A -118.9(13) . . . . ?
P4A P4B F23B F23A 56.5(10) . . . . ?
P4A P4B F24B F24A 169(5) . . . . ?
P4B F19A P4A F21A -57.6(5) . . . . ?
P4B F19A P4A F22A -147.2(6) . . . . ?
P4B F19A P4A F23A 121.6(6) . . . . ?
P4B F19A P4A F24A 31.9(5) . . . . ?
P4B F19A P4A F20B -50(4) . . . . ?
P4B F19A P4A F22B -76.8(9) . . . . ?
P4B F19A P4A F23B 121.7(13) . . . . ?
P4B F19A P4A F24B 45.2(5) . . . . ?
P4B F19A F19B O11 174.2(10) . . . . ?
P4B F19A F22B F21A 0.0(17) . . . . ?
P4B F19A F22B P4A 40.0(5) . . . . ?
P4B F19A F23B P4A -30.1(7) . . . . ?
P4B F20A P4A F21A 57.9(5) . . . . ?
P4B F20A P4A F22A 147.6(6) . . . . ?
P4B F20A P4A F23A -121.3(6) . . . . ?
P4B F20A P4A F24A -31.6(5) . . . . ?
P4B F20A P4A F20B 58(5) . . . . ?
P4B F20A P4A F22B 76.5(9) . . . . ?
P4B F20A P4A F23B -119.8(12) . . . . ?
P4B F20A P4A F24B -44.9(5) . . . . ?
P4B F20A F20B P4A -65(5) . . . . ?
P4B F21A P4A F19A 69.5(6) . . . . ?
P4B F21A P4A F20A -109.0(6) . . . . ?
P4B F21A P4A F22A 158.8(6) . . . . ?
P4B F21A P4A F24A -19.4(6) . . . . ?
P4B F21A P4A F20B -109.1(10) . . . . ?
P4B F21A P4A F22B 103.3(13) . . . . ?
P4B F21A P4A F23B 68.9(10) . . . . ?
P4B F21A P4A F24B -25.5(5) . . . . ?
P4B F21A F22B F19A 0.0(17) . . . . ?
P4B F21A F22B P4A -34.5(6) . . . . ?
P4B F23A P4A F19A -69.2(6) . . . . ?
P4B F23A P4A F20A 109.3(6) . . . . ?
P4B F23A P4A F22A -158.5(6) . . . . ?
P4B F23A P4A F24A 19.8(6) . . . . ?
P4B F23A P4A F20B 109.2(11) . . . . ?
P4B F23A P4A F22B -101.2(13) . . . . ?
P4B F23A P4A F23B -69.3(11) . . . . ?
P4B F23A P4A F24B 26.1(6) . . . . ?
P4B F23A F23B P4A 28.8(4) . . . . ?
P4B F24A P4A F19A -60.6(9) . . . . ?
P4B F24A P4A F20A 119.7(9) . . . . ?
P4B F24A P4A F21A 29.6(9) . . . . ?
P4B F24A P4A F23A -149.5(9) . . . . ?
P4B F24A P4A F20B 109.4(14) . . . . ?
P4B F24A P4A F22B 1.8(8) . . . . ?
P4B F24A P4A F23B -102.7(13) . . . . ?
P4B F24A P4A F24B -175(3) . . . . ?
P4B F24A F24B P4A 8(4) . . . . ?
P4B P4A F20B F20A 124(5) . . . . ?
P4B P4A F22B F19A -79.5(6) . . . . ?
P4B P4A F22B F21A 62.4(11) . . . . ?
P4B P4A F23B F19A 54.8(11) . . . . ?
P4B P4A F23B F23A -125.1(8) . . . . ?
F19B F19A P4A F21A -63.0(6) . . . . ?
F19B F19A P4A F22A -152.6(6) . . . . ?
F19B F19A P4A F23A 116.2(6) . . . . ?
F19B F19A P4A F24A 26.5(6) . . . . ?
F19B F19A P4A P4B -5.4(6) . . . . ?
F19B F19A P4A F20B -55(5) . . . . ?
F19B F19A P4A F22B -82.2(8) . . . . ?
F19B F19A P4A F23B 116.3(11) . . . . ?
F19B F19A P4A F24B 39.8(6) . . . . ?
F19B F19A P4B F20A 172.8(7) . . . . ?
F19B F19A P4B F21A -104.2(8) . . . . ?
F19B F19A P4B F23A 133.1(6) . . . . ?
F19B F19A P4B F24A 67.4(14) . . . . ?
F19B F19A P4B P4A 173.7(7) . . . . ?
F19B F19A P4B F20B 180.0 . . . . ?
F19B F19A P4B F21B -49.6(9) . . . . ?
F19B F19A P4B F22B -104.1(5) . . . . ?
F19B F19A P4B F23B 130.6(9) . . . . ?
F19B F19A P4B F24B 75.9(5) . . . . ?
F19B F19A F22B F21A 57.2(17) . . . . ?
F19B F19A F22B P4A 97.2(5) . . . . ?
F19B F19A F22B P4B 57.2(4) . . . . ?
F19B F19A F23B P4A -75.3(10) . . . . ?
F19B F19A F23B P4B -45.2(7) . . . . ?
F19B P4B F21B F21A -109.0(8) . . . . ?
F19B P4B F22B F19A -59.2(8) . . . . ?
F19B P4B F22B F21A 120.9(14) . . . . ?
F19B P4B F22B P4A -136.8(7) . . . . ?
F19B P4B F23B F19A 42.3(9) . . . . ?
F19B P4B F23B F23A -142.3(11) . . . . ?
F19B P4B F23B P4A 161.2(10) . . . . ?
F19B P4B F24B F24A -54(5) . . . . ?
F19B P4B F24B P4A 136.9(7) . . . . ?
F20B F20A P4A F21A 0(5) . . . . ?
F20B F20A P4A F22A 89(5) . . . . ?
F20B F20A P4A F23A -180(5) . . . . ?
F20B F20A P4A F24A -90(5) . . . . ?
F20B F20A P4A P4B -58(5) . . . . ?
F20B F20A P4A F22B 18(5) . . . . ?
F20B F20A P4A F23B -178(5) . . . . ?
F20B F20A P4A F24B -103(5) . . . . ?
F20B P4A P4B F19A 172.2(8) . . . . ?
F20B P4A P4B F20A -9.0(9) . . . . ?
F20B P4A P4B F21A 71.2(10) . . . . ?
F20B P4A P4B F23A -109.5(10) . . . . ?
F20B P4A P4B F24A -73.7(13) . . . . ?
F20B P4A P4B F19B -180.0 . . . . ?
F20B P4A P4B F21B 27.2(14) . . . . ?
F20B P4A P4B F22B 104.4(8) . . . . ?
F20B P4A P4B F23B -152.8(14) . . . . ?
F20B P4A P4B F24B -75.5(8) . . . . ?
F20B P4A F22B F19A -175.2(8) . . . . ?
F20B P4A F22B F21A -33.4(15) . . . . ?
F20B P4A F22B P4B -95.7(10) . . . . ?
F20B P4A F23B F19A 177.2(16) . . . . ?
F20B P4A F23B F23A -3(3) . . . . ?
F20B P4A F23B P4B 122(2) . . . . ?
F20B P4B F21B F21A 70.9(8) . . . . ?
F20B P4B F22B F19A 120.7(8) . . . . ?
F20B P4B F22B F21A -59.2(14) . . . . ?
F20B P4B F22B P4A 43.1(7) . . . . ?
F20B P4B F23B F19A -137.7(9) . . . . ?
F20B P4B F23B F23A 37.7(11) . . . . ?
F20B P4B F23B P4A -18.8(10) . . . . ?
F20B P4B F24B F24A 126(5) . . . . ?
F20B P4B F24B P4A -43.0(7) . . . . ?
F21B F21A P4A F19A 102.9(7) . . . . ?
F21B F21A P4A F20A -75.6(7) . . . . ?
F21B F21A P4A F22A -167.8(7) . . . . ?
F21B F21A P4A F24A 13.9(7) . . . . ?
F21B F21A P4A P4B 33.3(7) . . . . ?
F21B F21A P4A F20B -75.7(7) . . . . ?
F21B F21A P4A F22B 136.6(15) . . . . ?
F21B F21A P4A F23B 102.3(11) . . . . ?
F21B F21A P4A F24B 7.8(7) . . . . ?
F21B F21A P4B F19A 144.4(7) . . . . ?
F21B F21A P4B F20A -95.4(8) . . . . ?
F21B F21A P4B F23A -144.0(7) . . . . ?
F21B F21A P4B F24A -23(2) . . . . ?
F21B F21A P4B P4A -143.6(7) . . . . ?
F21B F21A P4B F19B 80.7(4) . . . . ?
F21B F21A P4B F20B -99.4(4) . . . . ?
F21B F21A P4B F22B 144.3(15) . . . . ?
F21B F21A P4B F23B -179.9 . . . . ?
F21B F21A P4B F24B -35.8(14) . . . . ?
F21B F21A F22B F19A -52(3) . . . . ?
F21B F21A F22B P4A -86.1(18) . . . . ?
F21B F21A F22B P4B -51.6(15) . . . . ?
F21B P4B F19B F19A 151.5(7) . . . . ?
F21B P4B F19B O11 125(5) . . . . ?
F21B P4B F20B F20A 87(5) . . . . ?
F21B P4B F20B P4A -160.0(11) . . . . ?
F21B P4B F22B F19A -149.3(8) . . . . ?
F21B P4B F22B F21A 30.7(14) . . . . ?
F21B P4B F22B P4A 133.0(7) . . . . ?
F21B P4B F24B F24A 36(5) . . . . ?
F21B P4B F24B P4A -133.0(7) . . . . ?
F22B F19A P4A F21A 19.2(7) . . . . ?
F22B F19A P4A F22A -70.4(7) . . . . ?
F22B F19A P4A F23A -161.6(7) . . . . ?
F22B F19A P4A F24A 108.7(7) . . . . ?
F22B F19A P4A P4B 76.8(9) . . . . ?
F22B F19A P4A F20B 27(5) . . . . ?
F22B F19A P4A F23B -161.5(13) . . . . ?
F22B F19A P4A F24B 122.0(8) . . . . ?
F22B F19A P4B F20A -83.1(9) . . . . ?
F22B F19A P4B F21A 0.0(10) . . . . ?
F22B F19A P4B F23A -122.8(6) . . . . ?
F22B F19A P4B F24A 171.5(11) . . . . ?
F22B F19A P4B P4A -82.1(8) . . . . ?
F22B F19A P4B F19B 104.1(5) . . . . ?
F22B F19A P4B F20B -75.9(5) . . . . ?
F22B F19A P4B F21B 54.6(10) . . . . ?
F22B F19A P4B F23B -125.3(10) . . . . ?
F22B F19A P4B F24B -179.9 . . . . ?
F22B F19A F19B P4B -56.0(4) . . . . ?
F22B F19A F19B O11 118.2(11) . . . . ?
F22B F19A F23B P4A 16.8(12) . . . . ?
F22B F19A F23B P4B 46.9(6) . . . . ?
F22B F21A P4A F19A -33.7(12) . . . . ?
F22B F21A P4A F20A 147.7(11) . . . . ?
F22B F21A P4A F22A 55.6(11) . . . . ?
F22B F21A P4A F24A -122.7(12) . . . . ?
F22B F21A P4A P4B -103.3(13) . . . . ?
F22B F21A P4A F20B 147.7(13) . . . . ?
F22B F21A P4A F23B -34.4(14) . . . . ?
F22B F21A P4A F24B -128.8(11) . . . . ?
F22B F21A P4B F19A 0.0(17) . . . . ?
F22B F21A P4B F20A 120.2(12) . . . . ?
F22B F21A P4B F23A 71.6(14) . . . . ?
F22B F21A P4B F24A -167.8(15) . . . . ?
F22B F21A P4B P4A 72.1(14) . . . . ?
F22B F21A P4B F19B -63.6(12) . . . . ?
F22B F21A P4B F20B 116.3(12) . . . . ?
F22B F21A P4B F21B -144.3(15) . . . . ?
F22B F21A P4B F23B 35.8(14) . . . . ?
F22B F21A P4B F24B 179.9 . . . . ?
F22B F21A F21B P4B 58.4(18) . . . . ?
F22B P4A P4B F19A 67.8(6) . . . . ?
F22B P4A P4B F20A -113.4(6) . . . . ?
F22B P4A P4B F21A -33.2(6) . . . . ?
F22B P4A P4B F23A 146.1(6) . . . . ?
F22B P4A P4B F24A -178.2(8) . . . . ?
F22B P4A P4B F19B 75.6(8) . . . . ?
F22B P4A P4B F20B -104.4(8) . . . . ?
F22B P4A P4B F21B -77.2(7) . . . . ?
F22B P4A P4B F23B 102.8(7) . . . . ?
F22B P4A P4B F24B -179.9 . . . . ?
F22B P4A F20B F20A -163(5) . . . . ?
F22B P4A F20B P4B 73.1(10) . . . . ?
F22B P4A F23B F19A -17.1(13) . . . . ?
F22B P4A F23B F23A 163.0(8) . . . . ?
F22B P4A F23B P4B -71.9(9) . . . . ?
F22B P4B F19B F19A 61.6(7) . . . . ?
F22B P4B F19B O11 35(5) . . . . ?
F22B P4B F20B F20A 177(5) . . . . ?
F22B P4B F20B P4A -70.0(11) . . . . ?
F22B P4B F21B F21A -19.0(8) . . . . ?
F22B P4B F23B F19A -47.7(9) . . . . ?
F22B P4B F23B F23A 127.7(11) . . . . ?
F22B P4B F23B P4A 71.2(10) . . . . ?
F23B F19A P4A F21A -179.3(11) . . . . ?
F23B F19A P4A F22A 91.1(11) . . . . ?
F23B F19A P4A F23A -0.1(11) . . . . ?
F23B F19A P4A F24A -89.8(12) . . . . ?
F23B F19A P4A P4B -121.7(13) . . . . ?
F23B F19A P4A F20B -171(5) . . . . ?
F23B F19A P4A F22B 161.5(13) . . . . ?
F23B F19A P4A F24B -76.5(8) . . . . ?
F23B F19A P4B F20A 42.2(12) . . . . ?
F23B F19A P4B F21A 125.3(9) . . . . ?
F23B F19A P4B F23A 2.5(10) . . . . ?
F23B F19A P4B F24A -63.2(16) . . . . ?
F23B F19A P4B P4A 43.2(11) . . . . ?
F23B F19A P4B F19B -130.6(9) . . . . ?
F23B F19A P4B F20B 49.4(9) . . . . ?
F23B F19A P4B F21B 179.9 . . . . ?
F23B F19A P4B F22B 125.3(10) . . . . ?
F23B F19A P4B F24B -54.6(10) . . . . ?
F23B F19A F19B P4B 51.4(9) . . . . ?
F23B F19A F19B O11 -134.4(12) . . . . ?
F23B F19A F22B F21A -55(2) . . . . ?
F23B F19A F22B P4A -14.8(11) . . . . ?
F23B F19A F22B P4B -54.8(8) . . . . ?
F23B F23A P4A F19A 0.1(10) . . . . ?
F23B F23A P4A F20A 178.6(10) . . . . ?
F23B F23A P4A F22A -89.2(10) . . . . ?
F23B F23A P4A F24A 89.1(10) . . . . ?
F23B F23A P4A P4B 69.3(11) . . . . ?
F23B F23A P4A F20B 178.5(15) . . . . ?
F23B F23A P4A F22B -31.9(14) . . . . ?
F23B F23A P4A F24B 95.4(11) . . . . ?
F23B P4A P4B F19A -35.0(9) . . . . ?
F23B P4A P4B F20A 143.9(9) . . . . ?
F23B P4A P4B F21A -136.0(8) . . . . ?
F23B P4A P4B F23A 43.4(7) . . . . ?
F23B P4A P4B F24A 79.1(12) . . . . ?
F23B P4A P4B F19B -27.2(14) . . . . ?
F23B P4A P4B F20B 152.8(14) . . . . ?
F23B P4A P4B F21B 180.0 . . . . ?
F23B P4A P4B F22B -102.8(7) . . . . ?
F23B P4A P4B F24B 77.3(7) . . . . ?
F23B P4A F20B F20A 2(7) . . . . ?
F23B P4A F20B P4B -121(2) . . . . ?
F23B P4A F22B F19A 12.7(10) . . . . ?
F23B P4A F22B F21A 154.5(10) . . . . ?
F23B P4A F22B P4B 92.2(9) . . . . ?
F23B P4B F19B F19A -28.5(7) . . . . ?
F23B P4B F19B O11 -55(5) . . . . ?
F23B P4B F20B F20A -93(5) . . . . ?
F23B P4B F20B P4A 20.0(11) . . . . ?
F23B P4B F22B F19A 30.8(8) . . . . ?
F23B P4B F22B F21A -149.2(14) . . . . ?
F23B P4B F22B P4A -46.9(7) . . . . ?
F23B P4B F24B F24A -144(5) . . . . ?
F23B P4B F24B P4A 46.9(7) . . . . ?
F24B F24A P4A F19A 114.1(19) . . . . ?
F24B F24A P4A F20A -65.6(19) . . . . ?
F24B F24A P4A F21A -155.7(19) . . . . ?
F24B F24A P4A F23A 25.2(19) . . . . ?
F24B F24A P4A P4B 175(3) . . . . ?
F24B F24A P4A F20B -75.9(18) . . . . ?
F24B F24A P4A F22B 176.5(17) . . . . ?
F24B F24A P4A F23B 72.0(18) . . . . ?
F24B F24A P4B F19A 70(5) . . . . ?
F24B F24A P4B F20A -54(5) . . . . ?
F24B F24A P4B F21A -123(5) . . . . ?
F24B F24A P4B F23A 10(5) . . . . ?
F24B F24A P4B P4A -12(6) . . . . ?
F24B F24A P4B F19B 125(5) . . . . ?
F24B F24A P4B F20B -55(5) . . . . ?
F24B F24A P4B F21B -144(5) . . . . ?
F24B F24A P4B F23B 36(5) . . . . ?
F24B P4A P4B F19A -112.4(6) . . . . ?
F24B P4A P4B F20A 66.5(6) . . . . ?
F24B P4A P4B F21A 146.6(6) . . . . ?
F24B P4A P4B F23A -34.0(6) . . . . ?
F24B P4A P4B F24A 1.7(8) . . . . ?
F24B P4A P4B F19B -104.5(8) . . . . ?
F24B P4A P4B F20B 75.5(8) . . . . ?
F24B P4A P4B F21B 102.6(7) . . . . ?
F24B P4A P4B F22B 179.9 . . . . ?
F24B P4A P4B F23B -77.3(7) . . . . ?
F24B P4A F20B F20A 76(5) . . . . ?
F24B P4A F20B P4B -47.9(7) . . . . ?
F24B P4A F22B F19A -79.6(6) . . . . ?
F24B P4A F22B F21A 62.3(11) . . . . ?
F24B P4A F22B P4B -0.1 . . . . ?
F24B P4A F23B F19A 103.4(7) . . . . ?
F24B P4A F23B F23A -76.5(10) . . . . ?
F24B P4A F23B P4B 48.5(6) . . . . ?
F24B P4B F19B F19A -118.5(7) . . . . ?
F24B P4B F19B O11 -145(5) . . . . ?
F24B P4B F20B F20A -3(5) . . . . ?
F24B P4B F20B P4A 110.0(11) . . . . ?
F24B P4B F21B F21A 160.9(8) . . . . ?
F24B P4B F23B F19A 132.4(9) . . . . ?
F24B P4B F23B F23A -52.2(11) . . . . ?
F24B P4B F23B P4A -108.7(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
0 10 -1 0.0397 0.0618 10.0282 -0.9355 0.5079 0.2648 0.7821
10 2 8 0.2451 10.0346 1.9461 8.0072 0.7985 0.3629 -0.5320
-10 0 -8 0.2636 -10.0223 0.0590 -7.9945 -0.6873 -0.3258 0.6818
0 -2 -10 0.0712 -0.0095 -1.9800 -10.0019 -0.5940 0.7527 0.1830
0 2 10 0.0875 0.0095 1.9800 10.0019 0.5940 -0.7527 -0.1830
6 -8 4 0.1613 5.9644 -8.0540 3.9468 -0.0712 0.1100 -0.9815
-1 -10 0 0.0476 -1.0640 -10.0218 -0.0638 -0.5863 -0.2815 -0.7073
-7 -8 -5 0.1971 -7.0650 -7.9808 -5.0476 -0.8971 -0.4241 -0.1418
1 -10 2 0.0602 0.9404 -10.0346 1.9347 -0.4295 -0.2480 -0.8569
0 3 10 0.0837 0.0156 2.9826 10.0082 0.6496 -0.7341 -0.1082
-5 9 1 0.1670 -4.9572 9.0401 1.0545 0.3983 -0.3906 0.8485
-6 8 -5 0.1657 -5.9641 8.0565 -4.9457 0.0229 -0.0311 1.0148

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT410_rx-meta-nini        
;
PROBLEM: Short Intra H...H Contact  H1     ..  H12B    ..       1.83 Ang.  
RESPONSE: The H12B atom is located in the disordered region of the terminal butyl group.
The disorder was only partially resolved.
;
