# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_CuNiW
_database_code_depnum_ccdc_archive 'CCDC 1937393'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_date             2019-06-06T17:30:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C172 H252 Cu11.50 N100 Ni1.50 O W8'
_chemical_formula_sum            'C172 H252 Cu11.50 N100 Ni1.50 O W8'
_chemical_formula_weight         6026.3
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   32.3884(3)
_cell_length_b                   29.3119(5)
_cell_length_c                   16.0224(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15211.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74617
_cell_measurement_theta_min      1.547
_cell_measurement_theta_max      28.986
_cell_measurement_wavelength     0.77538

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            'dark violet'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5919

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.91
_exptl_absorpt_correction_type   empirical
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'BESSY II, Berlin'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77538
_diffrn_source                   synchrotron
_diffrn_special_details          'BESSY II'
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_number            74617
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         28.986
_diffrn_reflns_theta_full        27.725
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.96
_diffrn_reflns_point_group_measured_fraction_max 0.96
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_coverage         0.837
_reflns_number_total             29846
_reflns_number_gt                23232
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'CrysAlisPro 1.171.38.34a'
_computing_data_collection       ?
_computing_data_reduction        'CrysAlisPro 1.171.38.34a'
_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    'XT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         29846
_refine_ls_number_parameters     1344
_refine_ls_number_restraints     835
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.308
_refine_ls_wR_factor_gt          0.2964
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 8221 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.308(11)
_refine_diff_density_max         2.966
_refine_diff_density_min         -3.521
_refine_diff_density_rms         0.189

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cu6, Ni1}
3. Restrained distances
 N42-C42
 1.5 with sigma of 0.02
 C30-W5
 2.15 with sigma of 0.02
 C31-W5
 2.15 with sigma of 0.02
 C31-N31
 1.15 with sigma of 0.02
 C29-N29
 1.15 with sigma of 0.02
 C29-W5
 2.15 with sigma of 0.02
 C30-N30
 1.15 with sigma of 0.02
 N63-C64
 1.48 with sigma of 0.02
 C61-N61
 1.48 with sigma of 0.02
 N73-C74
 1.48 with sigma of 0.02
 N52-C53
 1.48 with sigma of 0.02
 C94-C93
 1.52 with sigma of 0.02
 N73-C79
 1.44 with sigma of 0.02
 C95-N93
 1.48 with sigma of 0.02
 N52-C52
 1.48 with sigma of 0.02
 C52-N52
 1.48 with sigma of 0.02
 C52-C53
 -2.5 with sigma of 0.02
 C4-W1
 2.15 with sigma of 0.02
 C67-N61
 1.44 with sigma of 0.02
 C55-N53
 1.5 with sigma of 0.02
 C54-N53
 1.5 with sigma of 0.02
 N53-C54
 1.48 with sigma of 0.02
 C59-N53
 1.42 with sigma of 0.02
 N52-C58
 1.42 with sigma of 0.02
 C66-N61
 1.48 with sigma of 0.02
 C51-N51
 1.48 with sigma of 0.02
 C52-C51
 1.52 with sigma of 0.02
 C32-W5
 2.15 with sigma of 0.02
 C32-N32
 1.15 with sigma of 0.02
 N72-C78
 1.44 with sigma of 0.02
 N73-C75
 1.48 with sigma of 0.02
 C72-N72
 1.48 with sigma of 0.02
 C95-C96
 1.52 with sigma of 0.02
 C91-C92
 1.52 with sigma of 0.02
 N91-C91
 1.48 with sigma of 0.02
 N92-C93
 1.48 with sigma of 0.02
 N92-C92
 1.48 with sigma of 0.02
 C96-N91
 1.48 with sigma of 0.02
 C44-N43
 1.48 with sigma of 0.02
 C43-C44
 1.52 with sigma of 0.02
 C73-C74
 1.52 with sigma of 0.02
 N72-C73
 1.48 with sigma of 0.02
 C72-C73
 -2.7 with sigma of 0.02
 N71-C71
 1.48 with sigma of 0.02
 C71-C72
 1.52 with sigma of 0.02
 C98-N92
 1.42 with sigma of 0.02
 N93-C99
 1.42 with sigma of 0.02
 C97-N91
 1.42 with sigma of 0.02
 N71-C77
 1.42 with sigma of 0.02
 N42-C48
 1.42 with sigma of 0.02
 N43-C49
 1.42 with sigma of 0.02
 N63-C65
 1.48 with sigma of 0.02
 C65-C66
 1.52 with sigma of 0.02
 N43-C45
 1.48 with sigma of 0.02
 C47-N41
 1.44 with sigma of 0.02
 C46-N41
 1.48 with sigma of 0.02
 N41-C41
 1.48 with sigma of 0.02
 C42-C41
 1.52 with sigma of 0.02
 C45-C46
 1.52 with sigma of 0.02
 C86-N81
 1.48 with sigma of 0.02
 C82-C81
 1.52 with sigma of 0.02
 H81A-H86B
 -2.1 with sigma of 0.02
 C76-N71
 1.48 with sigma of 0.02
 C76-C75
 1.52 with sigma of 0.02
 N51-C56
 1.5 with sigma of 0.02
 C56-C55
 1.5 with sigma of 0.02
 C55-C56
 1.52 with sigma of 0.02
 C85-C86
 1.52 with sigma of 0.02
 N83-C85
 1.48 with sigma of 0.02
 H84A-H85A
 -2.1 with sigma of 0.02
 H76A-H77C
 -1.9 with sigma of 0.02
 H52A-H58C
 -1.9 with sigma of 0.02
 C62-C61
 1.52 with sigma of 0.02
 N62-C62
 1.48 with sigma of 0.02
 C64-C63
 1.52 with sigma of 0.02
 C63-N62
 1.48 with sigma of 0.02
 N62-C68
 1.44 with sigma of 0.02
 H63B-H68A
 -1.9 with sigma of 0.1
 C41-C46
 2.5 with sigma of 0.01
 C86-C81
 2.4 with sigma of 0.01
 C85-C84
 2.4 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N51 \\sim N52 \\sim C51 \\sim C52: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N52 \\sim N53 \\sim C53 \\sim C54: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N91 \\sim N92 \\sim C91 \\sim C92: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N92 \\sim N93 \\sim C93 \\sim C94: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N91 \\sim N93 \\sim C95 \\sim C96: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N92 \\sim C98: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N71 \\sim C77: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N72 \\sim N73 \\sim C73 \\sim C74: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N71 \\sim N72 \\sim C71 \\sim C72: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N81 \\sim N82 \\sim C81 \\sim C82: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N71 \\sim N73 \\sim C75 \\sim C76: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N51 \\sim N53 \\sim C55 \\sim C56: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N81 \\sim N83 \\sim C85 \\sim C86: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N82 \\sim N83 \\sim C83 \\sim C84: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N61 \\sim N62 \\sim C61 \\sim C62: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N62 \\sim N63 \\sim C63 \\sim C64: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N62 \\sim C68: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(N18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C42) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.2
Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.2
Uanis(N18) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.0005
Uanis(C13) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.0005
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N30) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C52) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C48) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C66) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C51) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.2
Uanis(C75) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C72) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C58) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C96) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.2
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C73) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C65) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C81) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(N73) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(N71) \\sim Ueq, Uanis(C71)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C56) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.2
Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(Cu6) = Uanis(Ni1)
5. Others
 Fixed Sof: Cu6(0.5) Ni1(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C71(H71A,
 H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
 C76(H76A,H76B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
  C85(H85A,H85B), C86(H86A,H86B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B)
6.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0044 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3041 1.5048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0081 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.34 1.3152 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0141 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.0894 7.7955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0 0 0.66132(10) 0.0793(4) Uani 1 2 d DS T P . .
W2 W 0.16109(2) -0.01456(3) 0.26105(6) 0.0586(2) Uani 1 1 d . . . . .
W3 W 0.25221(3) 0.24026(4) 0.22468(7) 0.0684(3) Uani 1 1 d . . . . .
W4 W 0.01134(2) 0.17838(3) 0.26397(6) 0.0589(2) Uani 1 1 d . . . . .
Cu4 Cu 0 0 0.2403(3) 0.0573(8) Uani 1 2 d S T P . .
Cu3 Cu 0.10079(9) -0.12803(12) 0.4856(2) 0.0700(8) Uani 1 1 d . . . . .
Cu6 Cu 0.11688(10) -0.15243(13) 0.0715(2) 0.0770(9) Uani 1 1 d . . . . .
Cu2 Cu 0.13574(9) 0.13005(12) 0.07150(18) 0.0657(7) Uani 0.625 1 d . . P . .
Ni2 Ni 0.13574(9) 0.13005(12) 0.07150(18) 0.0657(7) Uani 0.375 1 d . . P . .
Cu7 Cu 0.29271(8) 0.07898(11) 0.3430(3) 0.0768(9) Uani 1 1 d . . . . .
Cu1 Cu 0.11282(8) 0.10760(11) 0.49103(18) 0.0583(6) Uani 0.625 1 d . . P . .
Cu5 Cu 0.11534(10) 0.30745(13) 0.3494(3) 0.0918(12) Uani 1 1 d . . . . .
Ni1 Ni 0.11282(8) 0.10760(11) 0.49103(18) 0.0583(6) Uani 0.375 1 d . . P . .
O1 O 0 0 0.3849(19) 0.119(13) Uani 1 2 d S T P . .
N1 N 0.0584(7) -0.0742(9) 0.5516(15) 0.078(6) Uani 1 1 d . . . . .
N2 N 0.0645(7) 0.0627(7) 0.5525(12) 0.065(5) Uani 1 1 d . . . . .
N3 N 0.0909(8) -0.0065(14) 0.7584(18) 0.110(10) Uani 1 1 d . . . . .
N4 N -0.0020(10) -0.1020(10) 0.759(2) 0.114(10) Uani 1 1 d . . . . .
N5 N 0.0613(5) -0.0063(6) 0.2308(14) 0.062(5) Uani 1 1 d . . . . .
N6 N 0.1219(5) -0.0827(8) 0.4026(14) 0.068(5) Uani 1 1 d . . . . .
N7 N 0.1368(6) -0.1023(6) 0.1475(14) 0.068(5) Uani 1 1 d . . . . .
N8 N 0.2353(7) -0.0880(5) 0.3148(18) 0.079(7) Uani 1 1 d . . . . .
N9 N 0.2229(10) -0.0217(9) 0.0958(18) 0.103(9) Uani 1 1 d . . . . .
N10 N 0.1456(5) 0.0759(6) 0.1448(12) 0.053(4) Uani 1 1 d . . . . .
N11 N 0.2390(5) 0.0494(7) 0.3176(14) 0.064(5) Uani 1 1 d . U . . .
N12 N 0.1278(6) 0.0585(9) 0.4073(15) 0.077(6) Uani 1 1 d . . . . .
N13 N 0.1802(7) 0.1742(7) 0.1422(12) 0.068(5) Uani 1 1 d . . . . .
N14 N 0.2730(6) 0.1387(8) 0.3011(16) 0.075(6) Uani 1 1 d . . . . .
N15 N 0.2930(9) 0.1913(9) 0.055(2) 0.098(9) Uani 1 1 d . . . . .
N16 N 0.2155(12) 0.2953(12) 0.064(2) 0.120(11) Uani 1 1 d . . . . .
N17 N 0.3536(6) 0.2394(7) 0.254(2) 0.088(8) Uani 1 1 d . . . . .
N18 N 0.2702(8) 0.3498(8) 0.2526(16) 0.081(6) Uani 1 1 d . U . . .
N19 N 0.2599(9) 0.2414(11) 0.430(3) 0.124(13) Uani 1 1 d . . . . .
N20 N 0.1675(8) 0.2767(9) 0.3036(18) 0.088(7) Uani 1 1 d . . . . .
N21 N 0.0701(6) 0.1329(6) 0.4084(13) 0.061(5) Uani 1 1 d . . . . .
N22 N 0.0553(6) -0.1442(7) 0.4089(15) 0.066(5) Uani 1 1 d . . . . .
N23 N 0.0041(5) 0.0674(7) 0.2332(13) 0.066(5) Uani 1 1 d . . . . .
N24 N 0.0737(7) -0.1675(6) 0.1506(14) 0.071(6) Uani 1 1 d . . . . .
N25 N 0.0137(7) 0.2525(7) 0.1085(17) 0.078(6) Uani 1 1 d . . . . .
N26 N 0.0878(5) 0.1513(6) 0.1455(12) 0.056(4) Uani 1 1 d . . . . .
N27 N 0.0814(7) 0.2523(7) 0.3213(14) 0.074(5) Uani 1 1 d . U . . .
N28 N -0.0424(10) 0.2646(10) 0.326(2) 0.121(12) Uani 1 1 d . . . . .
N41 N 0.1442(8) -0.1845(8) 0.4358(16) 0.094(8) Uani 1 1 d D . . . .
N42 N 0.0846(7) -0.1772(9) 0.5708(16) 0.085(7) Uani 1 1 d D . . . .
N43 N 0.1491(6) -0.1163(7) 0.5689(16) 0.079(7) Uani 1 1 d D . . . .
N51 N 0.0781(11) -0.1092(13) -0.010(2) 0.126(5) Uani 1 1 d D U . . .
N52 N 0.0990(10) -0.2047(13) -0.007(2) 0.126(5) Uani 1 1 d D U . . .
N53 N 0.1627(11) -0.1423(10) -0.019(2) 0.123(5) Uani 1 1 d D U . . .
N61 N 0.1219(11) 0.1785(12) -0.017(2) 0.117(6) Uani 1 1 d D U . . .
N62 N 0.0949(11) 0.0847(11) -0.016(2) 0.121(5) Uani 1 1 d D U . . .
N63 N 0.1843(12) 0.1094(11) -0.011(2) 0.122(6) Uani 1 1 d D U . . .
N71 N 0.0987(12) 0.3588(15) 0.254(3) 0.155(7) Uani 1 1 d D U . . .
N72 N 0.1503(11) 0.3628(13) 0.402(3) 0.155(7) Uani 1 1 d D U . . .
N73 N 0.0648(13) 0.3324(14) 0.422(3) 0.153(7) Uani 1 1 d D U . . .
N81 N 0.1044(8) 0.1604(9) 0.5805(16) 0.092(4) Uani 1 1 d D U . . .
N82 N 0.1617(8) 0.1552(9) 0.4468(17) 0.086(4) Uani 1 1 d . U . . .
N83 N 0.1610(8) 0.0896(9) 0.5763(15) 0.088(4) Uani 1 1 d D U . . .
N91 N 0.3313(8) 0.0620(10) 0.233(2) 0.119(5) Uani 1 1 d D U . . .
N92 N 0.3177(8) 0.0148(12) 0.395(2) 0.121(5) Uani 1 1 d D U . . .
N93 N 0.3452(8) 0.1118(11) 0.390(2) 0.115(5) Uani 1 1 d D U . . .
C1 C 0.0388(9) -0.0463(10) 0.5892(16) 0.075(7) Uani 1 1 d . . . . .
C2 C 0.0411(9) 0.0431(11) 0.586(2) 0.086(9) Uani 1 1 d . . . . .
C3 C 0.0574(11) -0.0081(11) 0.732(2) 0.089(8) Uani 1 1 d . . . . .
C4 C -0.0032(13) -0.0617(10) 0.730(2) 0.111(11) Uani 1 1 d D U . . .
C5 C 0.0960(8) -0.0091(10) 0.2393(15) 0.071(6) Uani 1 1 d . . . . .
C6 C 0.1376(7) -0.0543(7) 0.3572(13) 0.052(4) Uani 1 1 d . U . . .
C7 C 0.1440(8) -0.0768(9) 0.1868(17) 0.068(6) Uani 1 1 d . U . . .
C8 C 0.2074(6) -0.0629(6) 0.3007(12) 0.045(4) Uani 1 1 d . U . . .
C9 C 0.1992(9) -0.0185(9) 0.156(2) 0.089(9) Uani 1 1 d . . . . .
C10 C 0.1511(7) 0.0470(8) 0.1842(14) 0.063(6) Uani 1 1 d . . . . .
C11 C 0.2138(6) 0.0285(6) 0.3003(12) 0.045(4) Uani 1 1 d . U . . .
C12 C 0.1425(6) 0.0285(6) 0.3607(13) 0.049(4) Uani 1 1 d . U . . .
C13 C 0.2075(6) 0.1926(6) 0.1734(13) 0.048(4) Uani 1 1 d . U . . .
C14 C 0.2673(8) 0.1707(10) 0.2718(19) 0.073(6) Uani 1 1 d . U . . .
C15 C 0.2798(9) 0.2065(7) 0.112(2) 0.077(8) Uani 1 1 d . . . . .
C16 C 0.2299(7) 0.2763(7) 0.1211(15) 0.058(5) Uani 1 1 d . U . . .
C17 C 0.3180(8) 0.2444(10) 0.239(2) 0.078(7) Uani 1 1 d . . . . .
C18 C 0.2636(7) 0.3132(7) 0.2450(15) 0.060(5) Uani 1 1 d . U . . .
C19 C 0.2557(8) 0.2485(9) 0.3570(19) 0.071(6) Uani 1 1 d . U . . .
C20 C 0.1934(7) 0.2616(7) 0.2756(18) 0.066(6) Uani 1 1 d . . . . .
C21 C 0.0490(7) 0.1455(8) 0.3612(16) 0.063(5) Uani 1 1 d . . . . .
C22 C 0.0300(8) -0.1559(8) 0.3544(17) 0.069(6) Uani 1 1 d . U . . .
C23 C 0.0064(5) 0.1034(5) 0.2419(12) 0.044(3) Uani 1 1 d . U . . .
C24 C 0.0438(7) -0.1642(8) 0.1901(18) 0.071(7) Uani 1 1 d . . . . .
C25 C 0.0141(8) 0.2306(8) 0.1616(16) 0.066(5) Uani 1 1 d . U . . .
C26 C 0.0625(7) 0.1586(7) 0.1837(15) 0.054(5) Uani 1 1 d . . . . .
C27 C 0.0567(6) 0.2257(6) 0.3055(11) 0.043(4) Uani 1 1 d . U . . .
C28 C -0.0230(7) 0.2359(7) 0.3094(14) 0.056(5) Uani 1 1 d . U . . .
C41 C 0.1273(14) -0.2265(11) 0.473(3) 0.19(3) Uani 1 1 d D . . . .
H41A H 0.1496 -0.2414 0.5055 0.223 Uiso 1 1 calc R U . . .
H41B H 0.1196 -0.2475 0.4274 0.223 Uiso 1 1 calc R U . . .
C42 C 0.0908(16) -0.2215(14) 0.529(3) 0.148(18) Uani 1 1 d D U . . .
H42A H 0.0658 -0.2282 0.4958 0.178 Uiso 1 1 calc R U . . .
H42B H 0.0928 -0.2452 0.5729 0.178 Uiso 1 1 calc R U . . .
C43 C 0.1056(15) -0.1741(18) 0.653(3) 0.141(17) Uani 1 1 d D . . . .
H43A H 0.12 -0.2031 0.6659 0.169 Uiso 1 1 calc R U . . .
H43B H 0.085 -0.1686 0.6979 0.169 Uiso 1 1 calc R U . . .
C44 C 0.137(2) -0.135(2) 0.651(3) 0.19(3) Uani 1 1 d D U . . .
H44A H 0.1251 -0.1096 0.6842 0.233 Uiso 1 1 calc R U . . .
H44B H 0.1619 -0.1455 0.6797 0.233 Uiso 1 1 calc R U . . .
C45 C 0.1869(10) -0.1358(14) 0.541(2) 0.114(12) Uani 1 1 d D U . . .
H45A H 0.2004 -0.1505 0.5893 0.137 Uiso 1 1 calc R U . . .
H45B H 0.2051 -0.1106 0.5224 0.137 Uiso 1 1 calc R U . . .
C46 C 0.1850(7) -0.1706(12) 0.471(3) 0.117(14) Uani 1 1 d D . . . .
H46A H 0.2017 -0.1586 0.424 0.14 Uiso 1 1 calc R U . . .
H46B H 0.1988 -0.1986 0.4909 0.14 Uiso 1 1 calc R U . . .
C47 C 0.1437(12) -0.1921(10) 0.3483(19) 0.101(11) Uani 1 1 d D . . . .
H47A H 0.1151 -0.1924 0.3284 0.152 Uiso 1 1 calc R U . . .
H47B H 0.1567 -0.2215 0.3359 0.152 Uiso 1 1 calc R U . . .
H47C H 0.159 -0.1676 0.3202 0.152 Uiso 1 1 calc R U . . .
C48 C 0.0401(8) -0.1796(11) 0.580(2) 0.091(8) Uani 1 1 d D U . . .
H48A H 0.0314 -0.1594 0.6256 0.137 Uiso 1 1 calc R U . . .
H48B H 0.032 -0.211 0.5929 0.137 Uiso 1 1 calc R U . . .
H48C H 0.0269 -0.1699 0.528 0.137 Uiso 1 1 calc R U . . .
C49 C 0.1548(14) -0.0680(9) 0.585(3) 0.134(18) Uani 1 1 d D . . . .
H49A H 0.1473 -0.0506 0.5348 0.2 Uiso 1 1 calc R U . . .
H49B H 0.1837 -0.0621 0.5989 0.2 Uiso 1 1 calc R U . . .
H49C H 0.1371 -0.0586 0.6314 0.2 Uiso 1 1 calc R U . . .
C51 C 0.0535(15) -0.1415(13) -0.062(3) 0.135(6) Uani 1 1 d D U . . .
H51A H 0.0603 -0.1359 -0.1209 0.162 Uiso 1 1 calc R U . . .
H51B H 0.0239 -0.134 -0.0541 0.162 Uiso 1 1 calc R U . . .
C52 C 0.0590(10) -0.1922(14) -0.044(3) 0.136(6) Uani 1 1 d D U . . .
H52A H 0.0366 -0.2023 -0.0067 0.163 Uiso 1 1 calc DR U . . .
H52B H 0.0559 -0.209 -0.0977 0.163 Uiso 1 1 calc R U . . .
C53 C 0.1315(11) -0.2157(16) -0.069(3) 0.126(6) Uani 1 1 d D U . . .
H53A H 0.1379 -0.2487 -0.0665 0.151 Uiso 1 1 calc R U . . .
H53B H 0.1214 -0.2086 -0.1257 0.151 Uiso 1 1 calc R U . . .
C54 C 0.1681(15) -0.1901(12) -0.052(3) 0.125(6) Uani 1 1 d D U . . .
H54A H 0.1841 -0.1881 -0.1048 0.149 Uiso 1 1 calc R U . . .
H54B H 0.1849 -0.2075 -0.0119 0.149 Uiso 1 1 calc R U . . .
C55 C 0.1511(12) -0.1016(14) -0.071(3) 0.125(6) Uani 1 1 d D U . . .
H55A H 0.1694 -0.076 -0.0541 0.15 Uiso 1 1 calc R U . . .
H55B H 0.1573 -0.1089 -0.1295 0.15 Uiso 1 1 calc R U . . .
C56 C 0.1075(11) -0.0850(15) -0.066(3) 0.128(6) Uani 1 1 d D U . . .
H56A H 0.1081 -0.0525 -0.0492 0.153 Uiso 1 1 calc R U . . .
H56B H 0.0959 -0.0861 -0.1233 0.153 Uiso 1 1 calc R U . . .
C57 C 0.0508(8) -0.0805(8) 0.033(2) 0.075(7) Uani 1 1 d . . . . .
H57A H 0.0626 -0.0498 0.0371 0.113 Uiso 1 1 calc R U . . .
H57B H 0.0462 -0.0924 0.0898 0.113 Uiso 1 1 calc R U . . .
H57C H 0.0244 -0.0791 0.0035 0.113 Uiso 1 1 calc R U . . .
C58 C 0.0870(17) -0.2469(16) 0.031(4) 0.16(2) Uani 1 1 d D U . . .
H58A H 0.0599 -0.2434 0.0571 0.236 Uiso 1 1 calc DR U . . .
H58B H 0.1074 -0.2555 0.0733 0.236 Uiso 1 1 calc R U . . .
H58C H 0.0856 -0.2707 -0.0119 0.236 Uiso 1 1 calc R U . . .
C59 C 0.2001(11) -0.1295(14) 0.019(4) 0.15(2) Uani 1 1 d D . . . .
H59A H 0.1948 -0.1059 0.061 0.222 Uiso 1 1 calc R U . . .
H59B H 0.2189 -0.1174 -0.0236 0.222 Uiso 1 1 calc R U . . .
H59C H 0.2127 -0.1562 0.0457 0.222 Uiso 1 1 calc R U . . .
C61 C 0.0835(13) 0.1635(14) -0.059(3) 0.125(6) Uani 1 1 d D U . . .
H61A H 0.0898 0.1609 -0.1195 0.151 Uiso 1 1 calc R U . . .
H61B H 0.0631 0.1884 -0.0532 0.151 Uiso 1 1 calc R U . . .
C62 C 0.0620(12) 0.1187(12) -0.033(3) 0.127(6) Uani 1 1 d D U . . .
H62A H 0.0452 0.1238 0.0182 0.153 Uiso 1 1 calc R U . . .
H62B H 0.0436 0.1077 -0.0776 0.153 Uiso 1 1 calc R U . . .
C63 C 0.1262(11) 0.0496(14) -0.038(3) 0.128(6) Uani 1 1 d D U . . .
H63A H 0.1162 0.032 -0.0863 0.153 Uiso 1 1 calc R U . . .
H63B H 0.129 0.0281 0.0098 0.153 Uiso 1 1 calc DR U . . .
C64 C 0.1679(13) 0.0688(14) -0.058(3) 0.128(6) Uani 1 1 d D U . . .
H64A H 0.1678 0.0768 -0.1178 0.153 Uiso 1 1 calc R U . . .
H64B H 0.1881 0.0438 -0.0506 0.153 Uiso 1 1 calc R U . . .
C65 C 0.1975(15) 0.1450(19) -0.070(4) 0.17(2) Uani 1 1 d D U . . .
H65A H 0.2045 0.1322 -0.1258 0.207 Uiso 1 1 calc R U . . .
H65B H 0.2212 0.1628 -0.0487 0.207 Uiso 1 1 calc R U . . .
C66 C 0.1581(16) 0.173(2) -0.072(3) 0.18(2) Uani 1 1 d D U . . .
H66A H 0.1681 0.2043 -0.0801 0.214 Uiso 1 1 calc R U . . .
H66B H 0.1455 0.1641 -0.1263 0.214 Uiso 1 1 calc R U . . .
C67 C 0.1159(19) 0.2241(11) 0.014(3) 0.17(2) Uani 1 1 d D . . . .
H67A H 0.0919 0.2246 0.0518 0.248 Uiso 1 1 calc R U . . .
H67B H 0.1111 0.2448 -0.0325 0.248 Uiso 1 1 calc R U . . .
H67C H 0.1405 0.2338 0.0451 0.248 Uiso 1 1 calc R U . . .
C68 C 0.0676(13) 0.0557(15) 0.031(3) 0.127(11) Uani 1 1 d D U . . .
H68A H 0.0752 0.0238 0.0219 0.191 Uiso 1 1 calc DR U . . .
H68B H 0.0391 0.0607 0.0127 0.191 Uiso 1 1 calc R U . . .
H68C H 0.07 0.063 0.0906 0.191 Uiso 1 1 calc R U . . .
C69 C 0.2207(8) 0.0942(10) 0.032(2) 0.092(10) Uani 1 1 d . . . . .
H69A H 0.2312 0.119 0.0671 0.138 Uiso 1 1 calc R U . . .
H69B H 0.2418 0.0855 -0.0087 0.138 Uiso 1 1 calc R U . . .
H69C H 0.2138 0.0679 0.067 0.138 Uiso 1 1 calc R U . . .
C71 C 0.1317(14) 0.3921(18) 0.236(3) 0.159(7) Uani 1 1 d D U . . .
H71A H 0.121 0.4236 0.2297 0.191 Uiso 1 1 calc R U . . .
H71B H 0.1484 0.3836 0.1868 0.191 Uiso 1 1 calc R U . . .
C72 C 0.1544(16) 0.3852(19) 0.317(3) 0.157(7) Uani 1 1 d D U . . .
H72A H 0.161 0.417 0.3326 0.188 Uiso 1 1 calc R U . . .
H72B H 0.1809 0.3724 0.297 0.188 Uiso 1 1 calc R U . . .
C73 C 0.1257(14) 0.3820(19) 0.472(3) 0.158(8) Uani 1 1 d D U . . .
H73A H 0.1218 0.4151 0.4618 0.19 Uiso 1 1 calc R U . . .
H73B H 0.142 0.3787 0.5238 0.19 Uiso 1 1 calc R U . . .
C74 C 0.0842(14) 0.3612(19) 0.486(3) 0.156(8) Uani 1 1 d D U . . .
H74A H 0.0862 0.3426 0.5375 0.187 Uiso 1 1 calc R U . . .
H74B H 0.0648 0.3865 0.4982 0.187 Uiso 1 1 calc R U . . .
C75 C 0.0434(16) 0.3580(19) 0.355(3) 0.155(7) Uani 1 1 d D U . . .
H75A H 0.0409 0.3894 0.3776 0.186 Uiso 1 1 calc R U . . .
H75B H 0.015 0.3455 0.355 0.186 Uiso 1 1 calc R U . . .
C76 C 0.0541(13) 0.364(2) 0.265(3) 0.157(7) Uani 1 1 d D U . . .
H76A H 0.0393 0.3414 0.2309 0.189 Uiso 1 1 calc DR U . . .
H76B H 0.0456 0.395 0.2462 0.189 Uiso 1 1 calc R U . . .
C77 C 0.0962(16) 0.3339(17) 0.178(3) 0.150(13) Uani 1 1 d D U . . .
H77A H 0.124 0.3287 0.1564 0.225 Uiso 1 1 calc R U . . .
H77B H 0.0801 0.3514 0.1375 0.225 Uiso 1 1 calc R U . . .
H77C H 0.0826 0.3046 0.1884 0.225 Uiso 1 1 calc DR U . . .
C78 C 0.1919(10) 0.3504(16) 0.427(3) 0.14(2) Uani 1 1 d D . . . .
H78A H 0.191 0.3218 0.4589 0.209 Uiso 1 1 calc R U . . .
H78B H 0.2033 0.3746 0.4626 0.209 Uiso 1 1 calc R U . . .
H78C H 0.2093 0.3464 0.3779 0.209 Uiso 1 1 calc R U . . .
C79 C 0.0411(10) 0.2993(13) 0.470(3) 0.106(11) Uani 1 1 d D . . . .
H79A H 0.0445 0.2689 0.4458 0.159 Uiso 1 1 calc R U . . .
H79B H 0.0118 0.3077 0.4694 0.159 Uiso 1 1 calc R U . . .
H79C H 0.051 0.2991 0.528 0.159 Uiso 1 1 calc R U . . .
C81 C 0.1209(10) 0.2050(11) 0.5409(19) 0.101(5) Uani 1 1 d D U . . .
H81A H 0.098 0.2207 0.5119 0.121 Uiso 1 1 calc DR U . . .
H81B H 0.1309 0.2255 0.5858 0.121 Uiso 1 1 calc R U . . .
C82 C 0.1545(11) 0.1970(12) 0.481(2) 0.098(5) Uani 1 1 d D U . . .
H82A H 0.1503 0.2186 0.4346 0.118 Uiso 1 1 calc R U . . .
H82B H 0.1804 0.2063 0.5096 0.118 Uiso 1 1 calc R U . . .
C83 C 0.2008(9) 0.1350(11) 0.477(2) 0.084(5) Uani 1 1 d . U . . .
H83A H 0.2146 0.1195 0.4299 0.1 Uiso 1 1 calc R U . . .
H83B H 0.2192 0.16 0.4958 0.1 Uiso 1 1 calc R U . . .
C84 C 0.1964(9) 0.1037(11) 0.5430(19) 0.090(5) Uani 1 1 d D U . . .
H84A H 0.2109 0.0757 0.5248 0.108 Uiso 1 1 calc DR U . . .
H84B H 0.2127 0.1163 0.5899 0.108 Uiso 1 1 calc R U . . .
C85 C 0.1495(10) 0.1079(10) 0.6584(17) 0.102(5) Uani 1 1 d D U . . .
H85A H 0.1748 0.1114 0.6924 0.122 Uiso 1 1 calc DR U . . .
H85B H 0.1314 0.0856 0.6869 0.122 Uiso 1 1 calc R U . . .
C86 C 0.1279(10) 0.1525(10) 0.6546(17) 0.096(5) Uani 1 1 d D U . . .
H86A H 0.1091 0.1548 0.7032 0.115 Uiso 1 1 calc R U . . .
H86B H 0.1487 0.1771 0.6599 0.115 Uiso 1 1 calc DR U . . .
C87 C 0.0596(9) 0.1717(10) 0.598(2) 0.085(8) Uani 1 1 d . . . . .
H87A H 0.0447 0.174 0.5446 0.128 Uiso 1 1 calc R U . . .
H87B H 0.0579 0.2008 0.6274 0.128 Uiso 1 1 calc R U . . .
H87C H 0.0473 0.1475 0.6317 0.128 Uiso 1 1 calc R U . . .
C88 C 0.1624(9) 0.1504(10) 0.3544(18) 0.079(7) Uani 1 1 d . . . . .
H88A H 0.1791 0.1238 0.3391 0.118 Uiso 1 1 calc R U . . .
H88B H 0.1744 0.1778 0.3294 0.118 Uiso 1 1 calc R U . . .
H88C H 0.1342 0.1463 0.3338 0.118 Uiso 1 1 calc R U . . .
C89 C 0.1603(10) 0.0402(8) 0.591(2) 0.084(8) Uani 1 1 d . . . . .
H89A H 0.1415 0.0333 0.637 0.126 Uiso 1 1 calc R U . . .
H89B H 0.1882 0.0297 0.6049 0.126 Uiso 1 1 calc R U . . .
H89C H 0.1508 0.0246 0.5402 0.126 Uiso 1 1 calc R U . . .
C91 C 0.3526(10) 0.0183(12) 0.250(3) 0.121(6) Uani 1 1 d D U . . .
H91A H 0.3803 0.024 0.2747 0.146 Uiso 1 1 calc R U . . .
H91B H 0.3559 0.0003 0.1987 0.146 Uiso 1 1 calc R U . . .
C92 C 0.3254(11) -0.0062(14) 0.312(2) 0.122(6) Uani 1 1 d D U . . .
H92A H 0.2983 -0.011 0.2845 0.147 Uiso 1 1 calc R U . . .
H92B H 0.3376 -0.0367 0.3212 0.147 Uiso 1 1 calc R U . . .
C93 C 0.3563(10) 0.0305(12) 0.433(3) 0.119(7) Uani 1 1 d D U . . .
H93A H 0.3793 0.0251 0.3938 0.143 Uiso 1 1 calc R U . . .
H93B H 0.3617 0.0119 0.4839 0.143 Uiso 1 1 calc R U . . .
C94 C 0.3561(11) 0.0805(12) 0.458(3) 0.120(7) Uani 1 1 d D U . . .
H94A H 0.3362 0.0848 0.5041 0.144 Uiso 1 1 calc R U . . .
H94B H 0.3838 0.0888 0.4789 0.144 Uiso 1 1 calc R U . . .
C95 C 0.3768(10) 0.1084(16) 0.324(2) 0.121(6) Uani 1 1 d D U . . .
H95A H 0.3971 0.0851 0.3418 0.145 Uiso 1 1 calc R U . . .
H95B H 0.3916 0.1379 0.3219 0.145 Uiso 1 1 calc R U . . .
C96 C 0.3636(10) 0.0967(13) 0.235(2) 0.124(6) Uani 1 1 d D U . . .
H96A H 0.3534 0.1247 0.2075 0.148 Uiso 1 1 calc R U . . .
H96B H 0.3878 0.0856 0.2037 0.148 Uiso 1 1 calc R U . . .
C97 C 0.3071(11) 0.0606(13) 0.158(3) 0.127(16) Uani 1 1 d D . . . .
H97A H 0.291 0.0323 0.1563 0.19 Uiso 1 1 calc R U . . .
H97B H 0.3255 0.0617 0.1092 0.19 Uiso 1 1 calc R U . . .
H97C H 0.2883 0.0868 0.1564 0.19 Uiso 1 1 calc R U . . .
C98 C 0.2878(11) -0.0050(15) 0.449(3) 0.130(11) Uani 1 1 d D U . . .
H98A H 0.29 0.0088 0.5045 0.195 Uiso 1 1 calc R U . . .
H98B H 0.2927 -0.0379 0.4531 0.195 Uiso 1 1 calc R U . . .
H98C H 0.2601 0.0004 0.4264 0.195 Uiso 1 1 calc R U . . .
C99 C 0.3388(12) 0.1558(12) 0.424(2) 0.111(13) Uani 1 1 d D . . . .
H99A H 0.3444 0.179 0.3818 0.167 Uiso 1 1 calc R U . . .
H99B H 0.3574 0.1603 0.4718 0.167 Uiso 1 1 calc R U . . .
H99C H 0.3101 0.1585 0.4433 0.167 Uiso 1 1 calc R U . . .
W5 W 0.5 0 0.4121(3) 0.1335(11) Uani 1 2 d DS T P . .
N29 N 0.5802(9) 0.0636(11) 0.352(4) 0.16(2) Uani 1 1 d D . . . .
N30 N 0.454(2) 0.050(2) 0.254(4) 0.26(3) Uani 1 1 d D U . . .
N31 N 0.4683(12) 0.1033(9) 0.478(3) 0.140(15) Uani 1 1 d D . . . .
N32 N 0.4360(11) -0.0120(12) 0.568(2) 0.127(12) Uani 1 1 d D . . . .
C29 C 0.5514(8) 0.0417(11) 0.368(3) 0.110(11) Uani 1 1 d D U . . .
C30 C 0.4749(19) 0.034(2) 0.305(3) 0.16(2) Uani 1 1 d D U . . .
C31 C 0.4784(11) 0.0663(9) 0.457(3) 0.106(10) Uani 1 1 d D U . . .
C32 C 0.4593(11) -0.0059(13) 0.517(2) 0.108(11) Uani 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
W1 C4 2.12(2) 2 ?
W1 C4 2.12(2) . ?
W1 C1 2.18(3) . ?
W1 C1 2.18(3) 2 ?
W1 C3 2.19(4) 2 ?
W1 C3 2.19(4) . ?
W1 C2 2.20(2) . ?
W1 C2 2.20(2) 2 ?
W2 C6 2.07(2) . ?
W2 C9 2.09(3) . ?
W2 C12 2.12(2) . ?
W2 C5 2.14(3) . ?
W2 C8 2.161(18) . ?
W2 C10 2.21(2) . ?
W2 C11 2.214(19) . ?
W2 C7 2.25(3) . ?
W3 C16 2.10(2) . ?
W3 C19 2.14(3) . ?
W3 C17 2.15(3) . ?
W3 C20 2.17(2) . ?
W3 C13 2.17(2) . ?
W3 C18 2.19(2) . ?
W3 C14 2.23(3) . ?
W3 C15 2.24(4) . ?
W4 C22 2.08(3) 2 ?
W4 C27 2.127(18) . ?
W4 C28 2.15(2) . ?
W4 C26 2.18(2) . ?
W4 C24 2.18(2) 2 ?
W4 C21 2.20(3) . ?
W4 C23 2.232(14) . ?
W4 C25 2.25(3) . ?
Cu4 N23 1.98(2) . ?
Cu4 N23 1.98(2) 2 ?
Cu4 N5 1.999(15) 2 ?
Cu4 N5 1.999(15) . ?
Cu4 O1 2.32(3) . ?
Cu3 N22 1.98(2) . ?
Cu3 N6 2.00(2) . ?
Cu3 N42 2.05(2) . ?
Cu3 N43 2.08(2) . ?
Cu3 N41 2.31(3) . ?
Cu3 N1 2.34(2) . ?
Cu6 N24 1.94(2) . ?
Cu6 N7 2.02(2) . ?
Cu6 N52 2.06(4) . ?
Cu6 N53 2.09(4) . ?
Cu6 N51 2.21(4) . ?
Cu2 N10 2.00(2) . ?
Cu2 N26 2.05(2) . ?
Cu2 N61 2.05(4) . ?
Cu2 N63 2.15(4) . ?
Cu2 N13 2.24(2) . ?
Cu2 N62 2.34(4) . ?
Cu7 N14 1.98(2) . ?
Cu7 N11 1.987(16) . ?
Cu7 N93 2.09(3) . ?
Cu7 N92 2.21(4) . ?
Cu7 N91 2.22(4) . ?
Cu1 N12 2.03(3) . ?
Cu1 N21 2.054(19) . ?
Cu1 N81 2.13(3) . ?
Cu1 N83 2.14(3) . ?
Cu1 N82 2.23(3) . ?
Cu1 N2 2.27(2) . ?
Cu5 N27 2.008(19) . ?
Cu5 N20 2.05(3) . ?
Cu5 N73 2.14(4) . ?
Cu5 N72 2.15(4) . ?
Cu5 N71 2.21(5) . ?
N1 C1 1.20(3) . ?
N2 C2 1.09(3) . ?
N3 C3 1.16(4) . ?
N4 C4 1.26(4) . ?
N5 C5 1.14(3) . ?
N6 C6 1.22(3) . ?
N7 C7 1.00(3) . ?
N8 C8 1.19(3) . ?
N9 C9 1.24(4) . ?
N10 C10 1.07(3) . ?
N11 C11 1.06(2) . ?
N12 C12 1.25(3) . ?
N13 C13 1.15(3) . ?
N14 C14 1.07(3) . ?
N15 C15 1.11(4) . ?
N16 C16 1.17(4) . ?
N17 C17 1.19(3) . ?
N18 C18 1.10(3) . ?
N19 C19 1.20(5) . ?
N20 C20 1.05(3) . ?
N21 C21 1.08(3) . ?
N22 C22 1.25(3) . ?
N23 C23 1.07(3) . ?
N24 C24 1.16(3) . ?
N25 C25 1.06(3) . ?
N26 C26 1.05(3) . ?
N27 C27 1.14(3) . ?
N28 C28 1.08(3) . ?
N41 C47 1.42(2) . ?
N41 C41 1.48(2) . ?
N41 C46 1.49(2) . ?
N42 C48 1.45(2) . ?
N42 C42 1.47(3) . ?
N42 C43 1.49(5) . ?
N43 C45 1.43(2) . ?
N43 C49 1.45(2) . ?
N43 C44 1.48(3) . ?
N51 C57 1.40(4) . ?
N51 C56 1.49(3) . ?
N51 C51 1.49(3) . ?
N52 C58 1.43(3) . ?
N52 C52 1.473(19) . ?
N52 C53 1.48(2) . ?
N53 C59 1.40(3) . ?
N53 C55 1.50(3) . ?
N53 C54 1.510(19) . ?
N61 C67 1.44(3) . ?
N61 C66 1.48(3) . ?
N61 C61 1.49(3) . ?
N62 C68 1.44(3) . ?
N62 C62 1.48(3) . ?
N62 C63 1.49(3) . ?
N63 C69 1.44(5) . ?
N63 C65 1.47(3) . ?
N63 C64 1.50(3) . ?
N71 C77 1.42(3) . ?
N71 C76 1.46(3) . ?
N71 C71 1.48(3) . ?
N72 C78 1.45(2) . ?
N72 C73 1.49(2) . ?
N72 C72 1.51(3) . ?
N73 C79 1.46(3) . ?
N73 C74 1.47(3) . ?
N73 C75 1.47(3) . ?
N81 C86 1.43(2) . ?
N81 C87 1.51(4) . ?
N81 C81 1.55(4) . ?
N82 C82 1.37(4) . ?
N82 C83 1.48(4) . ?
N82 C88 1.49(4) . ?
N83 C84 1.33(3) . ?
N83 C89 1.47(3) . ?
N83 C85 1.47(2) . ?
N91 C97 1.44(3) . ?
N91 C96 1.46(2) . ?
N91 C91 1.48(2) . ?
N92 C98 1.42(2) . ?
N92 C93 1.47(2) . ?
N92 C92 1.49(3) . ?
N93 C99 1.42(2) . ?
N93 C94 1.47(5) . ?
N93 C95 1.48(2) . ?
C22 W4 2.08(3) 2 ?
C24 W4 2.18(2) 2 ?
C41 C42 1.49(3) . ?
C43 C44 1.52(3) . ?
C45 C46 1.52(3) . ?
C51 C52 1.52(3) . ?
C53 C54 1.43(6) . ?
C55 C56 1.497(19) . ?
C61 C62 1.55(3) . ?
C63 C64 1.50(3) . ?
C65 C66 1.52(3) . ?
C71 C72 1.50(3) . ?
C73 C74 1.49(3) . ?
C75 C76 1.50(3) . ?
C81 C82 1.47(2) . ?
C83 C84 1.41(4) . ?
C85 C86 1.48(2) . ?
C91 C92 1.50(3) . ?
C93 C94 1.52(3) . ?
C95 C96 1.52(3) . ?
W5 C32 2.14(2) . ?
W5 C32 2.14(2) 2_655 ?
W5 C30 2.15(3) 2_655 ?
W5 C30 2.15(3) . ?
W5 C29 2.18(2) 2_655 ?
W5 C29 2.18(2) . ?
W5 C31 2.18(2) 2_655 ?
W5 C31 2.18(2) . ?
N29 C29 1.16(2) . ?
N30 C30 1.16(3) . ?
N31 C31 1.18(2) . ?
N32 C32 1.13(2) . ?

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
C4 W1 C4 117(2) 2 . ?
C4 W1 C1 141.1(13) 2 . ?
C4 W1 C1 76.9(13) . . ?
C4 W1 C1 76.9(13) 2 2 ?
C4 W1 C1 141.1(13) . 2 ?
C1 W1 C1 116.1(16) . 2 ?
C4 W1 C3 71.3(15) 2 2 ?
C4 W1 C3 77.3(14) . 2 ?
C1 W1 C3 146.1(11) . 2 ?
C1 W1 C3 73.6(11) 2 2 ?
C4 W1 C3 77.3(14) 2 . ?
C4 W1 C3 71.3(15) . . ?
C1 W1 C3 73.6(11) . . ?
C1 W1 C3 146.1(11) 2 . ?
C3 W1 C3 117.6(16) 2 . ?
C4 W1 C2 76.5(15) 2 . ?
C4 W1 C2 143.7(14) . . ?
C1 W1 C2 73.7(11) . . ?
C1 W1 C2 72.6(10) 2 . ?
C3 W1 C2 137.4(12) 2 . ?
C3 W1 C2 80.3(12) . . ?
C4 W1 C2 143.7(14) 2 2 ?
C4 W1 C2 76.5(15) . 2 ?
C1 W1 C2 72.6(10) . 2 ?
C1 W1 C2 73.7(11) 2 2 ?
C3 W1 C2 80.3(12) 2 2 ?
C3 W1 C2 137.4(12) . 2 ?
C2 W1 C2 113(2) . 2 ?
C6 W2 C9 141.5(10) . . ?
C6 W2 C12 70.8(7) . . ?
C9 W2 C12 143.7(8) . . ?
C6 W2 C5 78.5(9) . . ?
C9 W2 C5 117.0(12) . . ?
C12 W2 C5 78.4(9) . . ?
C6 W2 C8 70.7(8) . . ?
C9 W2 C8 77.9(11) . . ?
C12 W2 C8 111.4(7) . . ?
C5 W2 C8 141.3(9) . . ?
C6 W2 C10 144.9(9) . . ?
C9 W2 C10 71.5(12) . . ?
C12 W2 C10 83.8(8) . . ?
C5 W2 C10 72.8(9) . . ?
C8 W2 C10 143.3(8) . . ?
C6 W2 C11 113.1(8) . . ?
C9 W2 C11 78.8(9) . . ?
C12 W2 C11 70.5(7) . . ?
C5 W2 C11 139.7(9) . . ?
C8 W2 C11 75.8(7) . . ?
C10 W2 C11 78.8(6) . . ?
C6 W2 C7 81.2(9) . . ?
C9 W2 C7 71.0(9) . . ?
C12 W2 C7 144.2(9) . . ?
C5 W2 C7 74.5(10) . . ?
C8 W2 C7 78.1(8) . . ?
C10 W2 C7 109.4(8) . . ?
C11 W2 C7 143.4(8) . . ?
C16 W3 C19 138.3(10) . . ?
C16 W3 C17 113.4(10) . . ?
C19 W3 C17 80.5(11) . . ?
C16 W3 C20 81.3(10) . . ?
C19 W3 C20 68.9(11) . . ?
C17 W3 C20 144.8(11) . . ?
C16 W3 C13 78.2(8) . . ?
C19 W3 C13 118.9(8) . . ?
C17 W3 C13 137.5(10) . . ?
C20 W3 C13 75.1(8) . . ?
C16 W3 C18 71.6(9) . . ?
C19 W3 C18 74.6(9) . . ?
C17 W3 C18 76.2(10) . . ?
C20 W3 C18 79.1(8) . . ?
C13 W3 C18 142.7(8) . . ?
C16 W3 C14 143.7(9) . . ?
C19 W3 C14 75.8(11) . . ?
C17 W3 C14 78.4(10) . . ?
C20 W3 C14 109.2(9) . . ?
C13 W3 C14 71.7(8) . . ?
C18 W3 C14 143.6(9) . . ?
C16 W3 C15 74.0(8) . . ?
C19 W3 C15 145.6(10) . . ?
C17 W3 C15 73.4(11) . . ?
C20 W3 C15 141.4(10) . . ?
C13 W3 C15 71.2(9) . . ?
C18 W3 C15 118.9(9) . . ?
C14 W3 C15 77.3(9) . . ?
C22 W4 C27 115.7(7) 2 . ?
C22 W4 C28 71.3(9) 2 . ?
C27 W4 C28 74.9(8) . . ?
C22 W4 C26 144.8(8) 2 . ?
C27 W4 C26 80.4(8) . . ?
C28 W4 C26 143.5(8) . . ?
C22 W4 C24 77.9(9) 2 2 ?
C27 W4 C24 149.2(7) . 2 ?
C28 W4 C24 84.8(10) . 2 ?
C26 W4 C24 104.6(10) . 2 ?
C22 W4 C21 74.0(9) 2 . ?
C27 W4 C21 71.4(8) . . ?
C28 W4 C21 113.0(9) . . ?
C26 W4 C21 83.1(8) . . ?
C24 W4 C21 139.0(8) 2 . ?
C22 W4 C23 75.6(7) 2 . ?
C27 W4 C23 137.8(7) . . ?
C28 W4 C23 142.2(7) . . ?
C26 W4 C23 72.4(7) . . ?
C24 W4 C23 70.6(8) 2 . ?
C21 W4 C23 73.8(8) . . ?
C22 W4 C25 138.7(10) 2 . ?
C27 W4 C25 75.9(8) . . ?
C28 W4 C25 74.5(9) . . ?
C26 W4 C25 73.7(8) . . ?
C24 W4 C25 76.5(9) 2 . ?
C21 W4 C25 142.5(9) . . ?
C23 W4 C25 123.9(8) . . ?
N23 Cu4 N23 173.5(13) . 2 ?
N23 Cu4 N5 88.3(7) . 2 ?
N23 Cu4 N5 91.2(7) 2 2 ?
N23 Cu4 N5 91.2(7) . . ?
N23 Cu4 N5 88.3(7) 2 . ?
N5 Cu4 N5 171.3(13) 2 . ?
N23 Cu4 O1 93.3(6) . . ?
N23 Cu4 O1 93.3(6) 2 . ?
N5 Cu4 O1 94.4(6) 2 . ?
N5 Cu4 O1 94.4(6) . . ?
N22 Cu3 N6 90.0(8) . . ?
N22 Cu3 N42 93.2(9) . . ?
N6 Cu3 N42 174.6(8) . . ?
N22 Cu3 N43 175.5(8) . . ?
N6 Cu3 N43 93.4(9) . . ?
N42 Cu3 N43 83.2(10) . . ?
N22 Cu3 N41 93.9(9) . . ?
N6 Cu3 N41 92.2(8) . . ?
N42 Cu3 N41 83.2(9) . . ?
N43 Cu3 N41 83.2(7) . . ?
N22 Cu3 N1 90.3(9) . . ?
N6 Cu3 N1 93.0(9) . . ?
N42 Cu3 N1 91.3(10) . . ?
N43 Cu3 N1 92.3(7) . . ?
N41 Cu3 N1 173.3(9) . . ?
N24 Cu6 N7 90.1(8) . . ?
N24 Cu6 N52 91.5(11) . . ?
N7 Cu6 N52 177.6(11) . . ?
N24 Cu6 N53 174.6(10) . . ?
N7 Cu6 N53 95.0(10) . . ?
N52 Cu6 N53 83.4(13) . . ?
N24 Cu6 N51 96.1(12) . . ?
N7 Cu6 N51 96.8(12) . . ?
N52 Cu6 N51 84.7(13) . . ?
N53 Cu6 N51 85.1(12) . . ?
N10 Cu2 N26 91.3(7) . . ?
N10 Cu2 N61 171.1(10) . . ?
N26 Cu2 N61 91.3(11) . . ?
N10 Cu2 N63 91.3(11) . . ?
N26 Cu2 N63 177.0(12) . . ?
N61 Cu2 N63 85.9(13) . . ?
N10 Cu2 N13 93.4(7) . . ?
N26 Cu2 N13 91.1(8) . . ?
N61 Cu2 N13 95.1(11) . . ?
N63 Cu2 N13 90.3(11) . . ?
N10 Cu2 N62 89.4(10) . . ?
N26 Cu2 N62 95.1(9) . . ?
N61 Cu2 N62 81.9(12) . . ?
N63 Cu2 N62 83.3(12) . . ?
N13 Cu2 N62 173.1(10) . . ?
N14 Cu7 N11 92.0(8) . . ?
N14 Cu7 N93 88.7(11) . . ?
N11 Cu7 N93 170.3(11) . . ?
N14 Cu7 N92 176.2(10) . . ?
N11 Cu7 N92 91.5(9) . . ?
N93 Cu7 N92 87.6(11) . . ?
N14 Cu7 N91 96.4(11) . . ?
N11 Cu7 N91 103.4(10) . . ?
N93 Cu7 N91 86.1(11) . . ?
N92 Cu7 N91 84.4(11) . . ?
N12 Cu1 N21 89.5(9) . . ?
N12 Cu1 N81 173.5(9) . . ?
N21 Cu1 N81 94.9(9) . . ?
N12 Cu1 N83 94.2(9) . . ?
N21 Cu1 N83 172.7(8) . . ?
N81 Cu1 N83 80.9(9) . . ?
N12 Cu1 N82 93.7(9) . . ?
N21 Cu1 N82 92.7(8) . . ?
N81 Cu1 N82 81.3(11) . . ?
N83 Cu1 N82 80.7(10) . . ?
N12 Cu1 N2 92.3(7) . . ?
N21 Cu1 N2 91.4(7) . . ?
N81 Cu1 N2 92.4(9) . . ?
N83 Cu1 N2 94.7(9) . . ?
N82 Cu1 N2 172.7(9) . . ?
N27 Cu5 N20 91.0(9) . . ?
N27 Cu5 N73 88.8(13) . . ?
N20 Cu5 N73 167.6(14) . . ?
N27 Cu5 N72 170.1(14) . . ?
N20 Cu5 N72 92.1(11) . . ?
N73 Cu5 N72 86.2(14) . . ?
N27 Cu5 N71 105.1(12) . . ?
N20 Cu5 N71 104.7(13) . . ?
N73 Cu5 N71 87.4(15) . . ?
N72 Cu5 N71 83.3(15) . . ?
C1 N1 Cu3 176(2) . . ?
C2 N2 Cu1 175(2) . . ?
C5 N5 Cu4 169(2) . . ?
C6 N6 Cu3 174.1(18) . . ?
C7 N7 Cu6 175(2) . . ?
C10 N10 Cu2 179.5(18) . . ?
C11 N11 Cu7 169.3(19) . . ?
C12 N12 Cu1 170.9(17) . . ?
C13 N13 Cu2 169.6(18) . . ?
C14 N14 Cu7 170(2) . . ?
C20 N20 Cu5 176(3) . . ?
C21 N21 Cu1 176(2) . . ?
C22 N22 Cu3 173(2) . . ?
C23 N23 Cu4 169(2) . . ?
C24 N24 Cu6 160(2) . . ?
C26 N26 Cu2 174.1(19) . . ?
C27 N27 Cu5 169(2) . . ?
C47 N41 C41 105(3) . . ?
C47 N41 C46 115(3) . . ?
C41 N41 C46 114(2) . . ?
C47 N41 Cu3 116.5(18) . . ?
C41 N41 Cu3 103(2) . . ?
C46 N41 Cu3 102.4(18) . . ?
C48 N42 C42 98(3) . . ?
C48 N42 C43 111(3) . . ?
C42 N42 C43 113(4) . . ?
C48 N42 Cu3 111(2) . . ?
C42 N42 Cu3 106(3) . . ?
C43 N42 Cu3 116(2) . . ?
C45 N43 C49 110(3) . . ?
C45 N43 C44 111(4) . . ?
C49 N43 C44 104(3) . . ?
C45 N43 Cu3 112.2(19) . . ?
C49 N43 Cu3 111.6(18) . . ?
C44 N43 Cu3 108(3) . . ?
C57 N51 C56 114(3) . . ?
C57 N51 C51 108(3) . . ?
C56 N51 C51 108(4) . . ?
C57 N51 Cu6 115(2) . . ?
C56 N51 Cu6 106(3) . . ?
C51 N51 Cu6 106(3) . . ?
C58 N52 C52 99(3) . . ?
C58 N52 C53 107(4) . . ?
C52 N52 C53 114(2) . . ?
C58 N52 Cu6 117(3) . . ?
C52 N52 Cu6 108(3) . . ?
C53 N52 Cu6 112(3) . . ?
C59 N53 C55 104(4) . . ?
C59 N53 C54 108(3) . . ?
C55 N53 C54 125(4) . . ?
C59 N53 Cu6 111(3) . . ?
C55 N53 Cu6 109(2) . . ?
C54 N53 Cu6 101(3) . . ?
C67 N61 C66 115(4) . . ?
C67 N61 C61 109(4) . . ?
C66 N61 C61 111(4) . . ?
C67 N61 Cu2 116(3) . . ?
C66 N61 Cu2 99(3) . . ?
C61 N61 Cu2 107(3) . . ?
C68 N62 C62 93(3) . . ?
C68 N62 C63 98(3) . . ?
C62 N62 C63 156(4) . . ?
C68 N62 Cu2 112(3) . . ?
C62 N62 Cu2 98(2) . . ?
C63 N62 Cu2 98(3) . . ?
C69 N63 C65 107(3) . . ?
C69 N63 C64 107(3) . . ?
C65 N63 C64 110(4) . . ?
C69 N63 Cu2 113(2) . . ?
C65 N63 Cu2 114(3) . . ?
C64 N63 Cu2 106(3) . . ?
C77 N71 C76 96(4) . . ?
C77 N71 C71 102(4) . . ?
C76 N71 C71 132(5) . . ?
C77 N71 Cu5 105(3) . . ?
C76 N71 Cu5 103(3) . . ?
C71 N71 Cu5 114(3) . . ?
C78 N72 C73 112(4) . . ?
C78 N72 C72 106(4) . . ?
C73 N72 C72 124(3) . . ?
C78 N72 Cu5 114(3) . . ?
C73 N72 Cu5 107(3) . . ?
C72 N72 Cu5 91(3) . . ?
C79 N73 C74 104(4) . . ?
C79 N73 C75 118(4) . . ?
C74 N73 C75 114(4) . . ?
C79 N73 Cu5 118(3) . . ?
C74 N73 Cu5 104(3) . . ?
C75 N73 Cu5 98(3) . . ?
C86 N81 C87 113(3) . . ?
C86 N81 C81 107(2) . . ?
C87 N81 C81 103(2) . . ?
C86 N81 Cu1 112(2) . . ?
C87 N81 Cu1 114(2) . . ?
C81 N81 Cu1 107.2(19) . . ?
C82 N82 C83 112(3) . . ?
C82 N82 C88 120(3) . . ?
C83 N82 C88 106(2) . . ?
C82 N82 Cu1 108(2) . . ?
C83 N82 Cu1 104.7(17) . . ?
C88 N82 Cu1 105(2) . . ?
C84 N83 C89 113(3) . . ?
C84 N83 C85 118(2) . . ?
C89 N83 C85 102(2) . . ?
C84 N83 Cu1 107(2) . . ?
C89 N83 Cu1 109(2) . . ?
C85 N83 Cu1 107(2) . . ?
C97 N91 C96 116(3) . . ?
C97 N91 C91 113(3) . . ?
C96 N91 C91 105(3) . . ?
C97 N91 Cu7 112(2) . . ?
C96 N91 Cu7 103(3) . . ?
C91 N91 Cu7 108(3) . . ?
C98 N92 C93 117(3) . . ?
C98 N92 C92 119(3) . . ?
C93 N92 C92 111(3) . . ?
C98 N92 Cu7 109(2) . . ?
C93 N92 Cu7 102(2) . . ?
C92 N92 Cu7 94(2) . . ?
C99 N93 C94 108(3) . . ?
C99 N93 C95 116(3) . . ?
C94 N93 C95 109(3) . . ?
C99 N93 Cu7 116(2) . . ?
C94 N93 Cu7 100(2) . . ?
C95 N93 Cu7 106(2) . . ?
N1 C1 W1 175(2) . . ?
N2 C2 W1 173(3) . . ?
N3 C3 W1 167(3) . . ?
N4 C4 W1 169(4) . . ?
N5 C5 W2 178(2) . . ?
N6 C6 W2 168.8(18) . . ?
N7 C7 W2 173(2) . . ?
N8 C8 W2 173(2) . . ?
N9 C9 W2 177(3) . . ?
N10 C10 W2 177.4(17) . . ?
N11 C11 W2 179(2) . . ?
N12 C12 W2 167.7(16) . . ?
N13 C13 W3 167.8(17) . . ?
N14 C14 W3 173(3) . . ?
N15 C15 W3 177(2) . . ?
N16 C16 W3 176(3) . . ?
N17 C17 W3 168(2) . . ?
N18 C18 W3 177(2) . . ?
N19 C19 W3 163(3) . . ?
N20 C20 W3 170.6(19) . . ?
N21 C21 W4 173(2) . . ?
N22 C22 W4 177(2) . 2 ?
N23 C23 W4 178(2) . . ?
N24 C24 W4 164(2) . 2 ?
N25 C25 W4 173(2) . . ?
N26 C26 W4 176(2) . . ?
N27 C27 W4 174.5(18) . . ?
N28 C28 W4 173(3) . . ?
N41 C41 C42 117(4) . . ?
N42 C42 C41 118(4) . . ?
N42 C43 C44 109(4) . . ?
N43 C44 C43 119(4) . . ?
N43 C45 C46 118(3) . . ?
N41 C46 C45 120(3) . . ?
N51 C51 C52 117(4) . . ?
N52 C52 C51 115(4) . . ?
C54 C53 N52 110(4) . . ?
C53 C54 N53 117(4) . . ?
C56 C55 N53 118(3) . . ?
N51 C56 C55 118(4) . . ?
N61 C61 C62 120(4) . . ?
N62 C62 C61 107(3) . . ?
N62 C63 C64 114(4) . . ?
C63 C64 N63 121(4) . . ?
N63 C65 C66 98(4) . . ?
N61 C66 C65 136(5) . . ?
N71 C71 C72 96(4) . . ?
C71 C72 N72 142(5) . . ?
N72 C73 C74 116(4) . . ?
N73 C74 C73 121(4) . . ?
N73 C75 C76 131(5) . . ?
N71 C76 C75 109(4) . . ?
C82 C81 N81 113(3) . . ?
N82 C82 C81 122(3) . . ?
C84 C83 N82 115(3) . . ?
N83 C84 C83 126(3) . . ?
N83 C85 C86 114(3) . . ?
N81 C86 C85 115(3) . . ?
N91 C91 C92 105(3) . . ?
N92 C92 C91 119(4) . . ?
N92 C93 C94 114(3) . . ?
N93 C94 C93 115(4) . . ?
N93 C95 C96 119(3) . . ?
N91 C96 C95 113(3) . . ?
C32 W5 C32 77(2) . 2_655 ?
C32 W5 C30 145(2) . 2_655 ?
C32 W5 C30 116(2) 2_655 2_655 ?
C32 W5 C30 116(2) . . ?
C32 W5 C30 145(2) 2_655 . ?
C30 W5 C30 74(3) 2_655 . ?
C32 W5 C29 74.7(16) . 2_655 ?
C32 W5 C29 140.2(16) 2_655 2_655 ?
C30 W5 C29 77(2) 2_655 2_655 ?
C30 W5 C29 73(2) . 2_655 ?
C32 W5 C29 140.2(16) . . ?
C32 W5 C29 74.7(16) 2_655 . ?
C30 W5 C29 73(2) 2_655 . ?
C30 W5 C29 77(2) . . ?
C29 W5 C29 142(2) 2_655 . ?
C32 W5 C31 82.5(16) . 2_655 ?
C32 W5 C31 67.6(15) 2_655 2_655 ?
C30 W5 C31 74(2) 2_655 2_655 ?
C30 W5 C31 143(2) . 2_655 ?
C29 W5 C31 81.4(14) 2_655 2_655 ?
C29 W5 C31 111.0(13) . 2_655 ?
C32 W5 C31 67.6(15) . . ?
C32 W5 C31 82.5(16) 2_655 . ?
C30 W5 C31 143(2) 2_655 . ?
C30 W5 C31 74(2) . . ?
C29 W5 C31 111.0(13) 2_655 . ?
C29 W5 C31 81.4(14) . . ?
C31 W5 C31 142(2) 2_655 . ?
N29 C29 W5 174(4) . . ?
N30 C30 W5 167(7) . . ?
N31 C31 W5 176(4) . . ?
N32 C32 W5 174(4) . . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_Co1Cu8W6
_database_code_depnum_ccdc_archive 'CCDC 1937394'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_date             2019-06-10T23:08:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C138 H168 Co Cu8 N72 O18 W6'
_chemical_formula_sum            'C138 H168 Co Cu8 N72 O18 W6'
_chemical_formula_weight         4793.78

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.5625(7)
_cell_length_b                   17.6025(8)
_cell_length_c                   17.9412(7)
_cell_angle_alpha                96.994(7)
_cell_angle_beta                 104.782(7)
_cell_angle_gamma                109.072(8)
_cell_volume                     4939.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    68489
_cell_measurement_theta_min      3.001
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2347

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.469
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_T_min  0.3553
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_number            68489
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_reflns_Friedel_coverage         0
_reflns_number_total             22136
_reflns_number_gt                16858
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1436P)²+132.1305P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22136
_refine_ls_number_parameters     1186
_refine_ls_number_restraints     135
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1099
_refine_ls_wR_factor_ref         0.2901
_refine_ls_wR_factor_gt          0.2699
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         5.536
_refine_diff_density_min         -6.024
_refine_diff_density_rms         0.354

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.40065(4) 0.71565(4) 0.35810(3) 0.02127(16) Uani 1 1 d . . . . .
W2 W 0.55734(4) 0.68668(4) 0.78321(3) 0.02264(16) Uani 1 1 d . . . . .
W3 W 0.81438(4) 0.66854(4) 0.50599(3) 0.02168(16) Uani 1 1 d . . . . .
Cu3 Cu 0.26788(12) 0.67498(13) 0.59299(11) 0.0267(4) Uani 1 1 d . . . . .
Cu1 Cu 0.82810(12) 0.58601(13) 0.78502(11) 0.0281(4) Uani 1 1 d . . . . .
Co1 Co 0.5 0.5 0.5 0.0198(6) Uani 1 2 d S . P . .
Cu4 Cu 0.61210(11) 0.64829(12) 0.22069(10) 0.0243(4) Uani 1 1 d . . . . .
Cu2 Cu 0.70105(12) 0.88631(12) 0.61761(11) 0.0257(4) Uani 1 1 d . . . . .
O3 O 0.7346(18) 0.3976(19) 1.0761(18) 0.141(11) Uani 1 1 d . . . . .
O5 O 0.9479(11) 0.9501(11) 0.3455(10) 0.073(5) Uani 1 1 d . U . . .
O6 O 0.9532(18) 0.6586(18) 0.2534(17) 0.126(9) Uani 1 1 d . U . . .
N9 N 0.4353(10) 0.6727(11) 0.8982(9) 0.041(4) Uani 1 1 d . . . . .
N12 N 0.3780(8) 0.6910(10) 0.6714(8) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.7033(11) 0.7463(11) 0.9592(11) 0.049(4) Uani 1 1 d . . . . .
N10 N 0.5705(17) 0.8769(12) 0.8467(11) 0.076(7) Uani 1 1 d . . . . .
N13 N 0.7111(9) 0.6203(9) 0.7725(8) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.3266(8) 0.7036(9) 0.5106(8) 0.029(3) Uani 1 1 d . . . . .
N6 N 0.2390(9) 0.7802(10) 0.3360(8) 0.032(3) Uani 1 1 d . . . . .
N7 N 0.3402(11) 0.7243(12) 0.1704(10) 0.049(4) Uani 1 1 d . . . . .
N5 N 0.5028(10) 0.9088(9) 0.3567(10) 0.040(4) Uani 1 1 d . . . . .
N1 N 0.5350(9) 0.6798(9) 0.2722(8) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.5790(9) 0.8002(8) 0.5084(8) 0.030(3) Uani 1 1 d . . . . .
N21 N 1.0074(8) 0.7672(9) 0.6352(8) 0.030(3) Uani 1 1 d . . . . .
N20 N 0.8293(8) 0.6094(9) 0.6767(7) 0.030(3) Uani 1 1 d . . . . .
N18 N 0.7662(8) 0.8170(9) 0.5924(7) 0.028(3) Uani 1 1 d . . . . .
N19 N 0.6863(8) 0.6483(8) 0.3281(8) 0.027(3) Uani 1 1 d . . . . .
N23 N 0.8957(10) 0.8326(10) 0.4358(9) 0.040(4) Uani 1 1 d . . . . .
N22 N 0.9276(9) 0.6191(11) 0.4007(8) 0.041(4) Uani 1 1 d . . . . .
N14 N 0.5035(8) 0.5716(8) 0.6029(8) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.4450(8) 0.5679(8) 0.4324(7) 0.023(3) Uani 1 1 d . . . . .
N17 N 0.6175(8) 0.5825(8) 0.5084(7) 0.023(3) Uani 1 1 d . . . . .
N15 N 0.6599(8) 0.8128(8) 0.6880(7) 0.027(3) Uani 1 1 d . . . . .
N16 N 0.5248(8) 0.5072(10) 0.2012(8) 0.031(3) Uani 1 1 d . . . . .
N24 N 0.2445(9) 0.5342(9) 0.5500(8) 0.030(3) Uani 1 1 d . . . . .
N8 N 0.7544(8) 0.4640(9) 0.7332(7) 0.025(3) Uani 1 1 d . . . . .
N27 N 0.8349(10) 0.5673(10) 0.8979(9) 0.041(4) Uani 1 1 d . . . . .
N26 N 0.9101(9) 0.7087(10) 0.8458(9) 0.040(4) Uani 1 1 d . . . . .
N25 N 0.9505(10) 0.5660(10) 0.8126(8) 0.041(4) Uani 1 1 d . . . . .
N28 N 0.6371(9) 0.9628(9) 0.6413(8) 0.031(3) Uani 1 1 d . . . . .
N29 N 0.8103(10) 0.9840(9) 0.7193(8) 0.036(3) Uani 1 1 d . . . . .
N30 N 0.7468(9) 0.9690(8) 0.5517(8) 0.028(3) Uani 1 1 d . . . . .
N31 N 0.2035(9) 0.6519(9) 0.6775(8) 0.034(3) Uani 1 1 d . . . . .
N32 N 0.2698(9) 0.8047(9) 0.6315(9) 0.034(3) Uani 1 1 d . . . . .
N33 N 0.1503(9) 0.6575(9) 0.5178(8) 0.033(3) Uani 1 1 d . . . . .
N34 N 0.5429(9) 0.6535(9) 0.1088(7) 0.027(3) Uani 1 1 d . . . . .
N35 N 0.6934(10) 0.7795(9) 0.2180(7) 0.033(3) Uani 1 1 d . . . . .
N36 N 0.6899(8) 0.6162(9) 0.1620(7) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.4806(12) 0.6781(12) 0.8621(11) 0.038(4) Uani 1 1 d . . . . .
C10 C 0.5678(11) 0.8112(14) 0.8288(11) 0.043(5) Uani 1 1 d . . . . .
C11 C 0.6517(10) 0.7246(11) 0.8967(9) 0.032(4) Uani 1 1 d . . . . .
C12 C 0.4416(11) 0.6918(10) 0.7112(10) 0.030(3) Uani 1 1 d . U . . .
C13 C 0.6577(12) 0.6435(10) 0.7763(9) 0.032(4) Uani 1 1 d . . . . .
C3 C 0.5165(9) 0.7703(9) 0.4565(8) 0.022(3) Uani 1 1 d . . . . .
C1 C 0.4893(9) 0.6916(10) 0.3032(9) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.3587(13) 0.7196(13) 0.2326(12) 0.043(5) Uani 1 1 d . . . . .
C6 C 0.2971(10) 0.7590(10) 0.3417(9) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.3563(10) 0.7111(11) 0.4592(9) 0.029(4) Uani 1 1 d . . . . .
C5 C 0.4656(11) 0.8408(12) 0.3581(10) 0.032(4) Uani 1 1 d . . . . .
C20 C 0.8239(10) 0.6278(10) 0.6149(9) 0.028(3) Uani 1 1 d . . . . .
C18 C 0.7870(10) 0.7658(10) 0.5676(9) 0.026(3) Uani 1 1 d . U . . .
C19 C 0.7300(8) 0.6532(10) 0.3890(7) 0.020(3) Uani 1 1 d . . . . .
C23 C 0.8682(13) 0.7770(15) 0.4632(11) 0.050(6) Uani 1 1 d . . . . .
C22 C 0.8909(9) 0.6382(11) 0.4394(8) 0.027(3) Uani 1 1 d . . . . .
C21 C 0.9410(10) 0.7345(10) 0.5901(9) 0.025(3) Uani 1 1 d . U . . .
C17 C 0.6883(10) 0.6147(10) 0.5110(8) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.4308(9) 0.6190(9) 0.4064(8) 0.022(3) Uani 1 1 d . . . . .
C14 C 0.5213(9) 0.6115(10) 0.6677(11) 0.027(4) Uani 1 1 d . . . . .
C15 C 0.6254(9) 0.7668(9) 0.7210(9) 0.022(3) Uani 1 1 d . . . . .
C16 C 0.4931(10) 0.4359(10) 0.2065(8) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.2225(11) 0.4628(14) 0.5296(9) 0.035(4) Uani 1 1 d . . . . .
C8 C 0.7042(11) 0.4000(10) 0.6991(9) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.7508(12) 0.5241(14) 0.9071(10) 0.045(5) Uani 1 1 d . . . . .
H32A H 0.7214 0.4715 0.868 0.067 Uiso 1 1 calc R U . . .
H32B H 0.7587 0.5138 0.9605 0.067 Uiso 1 1 calc R U . . .
H32C H 0.7167 0.5586 0.8989 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8813(12) 0.6479(14) 0.9567(11) 0.047(5) Uani 1 1 d . . . . .
H27A H 0.9398 0.6523 0.9836 0.057 Uiso 1 1 calc R U . . .
H27B H 0.8526 0.6501 0.9973 0.057 Uiso 1 1 calc R U . . .
C28 C 0.8850(13) 0.7200(14) 0.9179(10) 0.049(5) Uani 1 1 d . . . . .
H28A H 0.8287 0.7246 0.9037 0.059 Uiso 1 1 calc R U . . .
H28B H 0.9265 0.7716 0.9555 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8954(12) 0.7703(12) 0.8003(12) 0.043(4) Uani 1 1 d . . . . .
H33A H 0.9119 0.7633 0.7525 0.065 Uiso 1 1 calc R U . . .
H33B H 0.8352 0.7623 0.7855 0.065 Uiso 1 1 calc R U . . .
H33C H 0.9295 0.826 0.833 0.065 Uiso 1 1 calc R U . . .
C29 C 1.0004(13) 0.7159(14) 0.8647(13) 0.051(5) Uani 1 1 d . . . . .
H29A H 1.0345 0.7691 0.8558 0.061 Uiso 1 1 calc R U . . .
H29B H 1.0225 0.7162 0.9214 0.061 Uiso 1 1 calc R U . . .
C30 C 1.0112(13) 0.6474(14) 0.8161(14) 0.052(5) Uani 1 1 d . . . . .
H30A H 1.0044 0.6561 0.7617 0.062 Uiso 1 1 calc R U . . .
H30B H 1.0695 0.649 0.8386 0.062 Uiso 1 1 calc R U . . .
C31 C 0.9557(13) 0.5034(13) 0.7530(11) 0.046(5) Uani 1 1 d . . . . .
H31A H 0.9151 0.4488 0.7506 0.069 Uiso 1 1 calc R U . . .
H31B H 0.9423 0.5169 0.701 0.069 Uiso 1 1 calc R U . . .
H31C H 1.0133 0.503 0.7678 0.069 Uiso 1 1 calc R U . . .
C25 C 0.9665(13) 0.5440(17) 0.8913(11) 0.056(6) Uani 1 1 d . . . . .
H25A H 1.0074 0.5932 0.9326 0.067 Uiso 1 1 calc R U . . .
H25B H 0.9916 0.5011 0.8908 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8846(13) 0.5124(15) 0.9101(12) 0.048(5) Uani 1 1 d . . . . .
H26A H 0.8495 0.4567 0.8762 0.057 Uiso 1 1 calc R U . . .
H26B H 0.8973 0.5072 0.9658 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8671(12) 0.9491(13) 0.7657(11) 0.045(5) Uani 1 1 d . . . . .
H41A H 0.899 0.9325 0.7336 0.067 Uiso 1 1 calc R U . . .
H41B H 0.9068 0.9907 0.8132 0.067 Uiso 1 1 calc R U . . .
H41C H 0.8334 0.9009 0.7811 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7604(13) 1.0103(12) 0.7644(11) 0.042(4) Uani 1 1 d . . . . .
H35A H 0.7986 1.0588 0.8077 0.051 Uiso 1 1 calc R U . . .
H35B H 0.7337 0.9652 0.7885 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6926(11) 1.0320(11) 0.7121(10) 0.033(4) Uani 1 1 d . . . . .
H34A H 0.7195 1.082 0.694 0.04 Uiso 1 1 calc R U . . .
H34B H 0.6571 1.0447 0.7429 0.04 Uiso 1 1 calc R U . . .
C40 C 0.5555(12) 0.9189(11) 0.6534(12) 0.037(4) Uani 1 1 d . . . . .
H40A H 0.566 0.8983 0.7019 0.056 Uiso 1 1 calc R U . . .
H40B H 0.5259 0.9568 0.6582 0.056 Uiso 1 1 calc R U . . .
H40C H 0.5205 0.8725 0.6082 0.056 Uiso 1 1 calc R U . . .
C39 C 0.6199(11) 0.9939(10) 0.5669(9) 0.030(4) Uani 1 1 d . . . . .
H39A H 0.577 0.9485 0.5229 0.036 Uiso 1 1 calc R U . . .
H39B H 0.5974 1.038 0.5744 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7006(12) 1.0267(11) 0.5478(11) 0.037(4) Uani 1 1 d . . . . .
H38A H 0.6878 1.0374 0.4939 0.044 Uiso 1 1 calc R U . . .
H38B H 0.7378 1.0799 0.5854 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7384(12) 0.9283(13) 0.4716(10) 0.042(4) Uani 1 1 d . . . . .
H42A H 0.6782 0.8986 0.4417 0.062 Uiso 1 1 calc R U . . .
H42B H 0.764 0.9699 0.4445 0.062 Uiso 1 1 calc R U . . .
H42C H 0.7675 0.8892 0.4754 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8391(11) 1.0132(12) 0.5950(11) 0.038(4) Uani 1 1 d . . . . .
H37A H 0.8626 1.0586 0.5698 0.045 Uiso 1 1 calc R U . . .
H37B H 0.8688 0.9746 0.5909 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8561(12) 1.0490(11) 0.6828(10) 0.038(4) Uani 1 1 d . . . . .
H36A H 0.9178 1.07 0.711 0.045 Uiso 1 1 calc R U . . .
H36B H 0.8367 1.0957 0.6878 0.045 Uiso 1 1 calc R U . . .
C46 C 0.1343(15) 0.7339(13) 0.5208(14) 0.054(5) Uani 1 1 d . . . . .
H46A H 0.0953 0.7332 0.5522 0.065 Uiso 1 1 calc R U . . .
H46B H 0.1053 0.7359 0.4664 0.065 Uiso 1 1 calc R U . . .
C45 C 0.2127(12) 0.8107(13) 0.5559(13) 0.046(5) Uani 1 1 d . . . . .
H45A H 0.196 0.8585 0.5667 0.055 Uiso 1 1 calc R U . . .
H45B H 0.2442 0.8203 0.5172 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3517(11) 0.8710(13) 0.6505(11) 0.042(4) Uani 1 1 d . . . . .
H50A H 0.3732 0.8685 0.6053 0.064 Uiso 1 1 calc R U . . .
H50B H 0.3456 0.9241 0.6624 0.064 Uiso 1 1 calc R U . . .
H50C H 0.3916 0.8652 0.6967 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2303(15) 0.8011(13) 0.6940(11) 0.049(5) Uani 1 1 d . . . . .
H44A H 0.1701 0.7935 0.6709 0.058 Uiso 1 1 calc R U . . .
H44B H 0.2588 0.8544 0.7334 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2349(12) 0.7335(12) 0.7347(11) 0.040(4) Uani 1 1 d . U . . .
H43A H 0.2005 0.7293 0.7711 0.048 Uiso 1 1 calc R U . . .
H43B H 0.2945 0.7468 0.7668 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2265(12) 0.5924(13) 0.7214(11) 0.040(4) Uani 1 1 d . . . . .
H49A H 0.2877 0.6148 0.7488 0.06 Uiso 1 1 calc R U . . .
H49B H 0.1959 0.583 0.7602 0.06 Uiso 1 1 calc R U . . .
H49C H 0.2109 0.5401 0.6843 0.06 Uiso 1 1 calc R U . . .
C48 C 0.1124(12) 0.6234(17) 0.6344(13) 0.060(7) Uani 1 1 d . . . . .
H48A H 0.0815 0.5764 0.6542 0.073 Uiso 1 1 calc R U . . .
H48B H 0.0921 0.6685 0.6459 0.073 Uiso 1 1 calc R U . . .
C47 C 0.0923(12) 0.5980(15) 0.5498(12) 0.052(6) Uani 1 1 d . . . . .
H47A H 0.0332 0.5926 0.5238 0.063 Uiso 1 1 calc R U . . .
H47B H 0.0958 0.5432 0.537 0.063 Uiso 1 1 calc R U . . .
C51 C 0.1342(10) 0.6167(11) 0.4333(8) 0.030(4) Uani 1 1 d . . . . .
H51A H 0.1452 0.5655 0.432 0.045 Uiso 1 1 calc R U . . .
H51B H 0.0751 0.6041 0.4025 0.045 Uiso 1 1 calc R U . . .
H51C H 0.172 0.654 0.4104 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5754(10) 0.6195(10) 0.0477(9) 0.028(3) Uani 1 1 d . . . . .
H57A H 0.527 0.5822 0.0016 0.034 Uiso 1 1 calc R U . . .
H57B H 0.6101 0.6652 0.0291 0.034 Uiso 1 1 calc R U . . .
C52 C 0.5583(11) 0.7427(11) 0.1138(10) 0.035(4) Uani 1 1 d . . . . .
H52A H 0.5288 0.76 0.1488 0.042 Uiso 1 1 calc R U . . .
H52B H 0.5336 0.7505 0.0605 0.042 Uiso 1 1 calc R U . . .
C58 C 0.4500(10) 0.6070(12) 0.0882(10) 0.033(4) Uani 1 1 d . . . . .
H58A H 0.439 0.5482 0.0847 0.049 Uiso 1 1 calc R U . . .
H58B H 0.4292 0.6273 0.1292 0.049 Uiso 1 1 calc R U . . .
H58C H 0.4207 0.6149 0.0372 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6530(13) 0.7983(13) 0.1455(9) 0.045(5) Uani 1 1 d . . . . .
H53A H 0.681 0.7895 0.1055 0.054 Uiso 1 1 calc R U . . .
H53B H 0.6592 0.8569 0.1556 0.054 Uiso 1 1 calc R U . . .
C59 C 0.7073(13) 0.8417(11) 0.2886(9) 0.037(4) Uani 1 1 d . . . . .
H59A H 0.7347 0.8269 0.3364 0.056 Uiso 1 1 calc R U . . .
H59B H 0.7439 0.896 0.2854 0.056 Uiso 1 1 calc R U . . .
H59C H 0.6527 0.8434 0.2906 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7730(11) 0.7674(11) 0.2190(11) 0.037(4) Uani 1 1 d . . . . .
H54A H 0.8004 0.7611 0.2721 0.044 Uiso 1 1 calc R U . . .
H54B H 0.8123 0.817 0.2088 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7270(10) 0.5598(11) 0.1981(10) 0.033(4) Uani 1 1 d . . . . .
H60A H 0.768 0.5892 0.2504 0.05 Uiso 1 1 calc R U . . .
H60B H 0.6818 0.5125 0.2035 0.05 Uiso 1 1 calc R U . . .
H60C H 0.7558 0.5404 0.1642 0.05 Uiso 1 1 calc R U . . .
C55 C 0.7581(12) 0.6915(12) 0.1571(12) 0.040(4) Uani 1 1 d . . . . .
H55A H 0.7419 0.7024 0.1036 0.048 Uiso 1 1 calc R U . . .
H55B H 0.8116 0.6814 0.1653 0.048 Uiso 1 1 calc R U . . .
C56 C 0.6281(11) 0.5729(13) 0.0832(11) 0.041(4) Uani 1 1 d . . . . .
H56A H 0.5897 0.5192 0.0873 0.049 Uiso 1 1 calc R U . . .
H56B H 0.6591 0.5615 0.0469 0.049 Uiso 1 1 calc R U . . .
C63 C 0.757(4) 0.344(3) 1.039(2) 0.17(2) Uani 1 1 d . . . . .
C65 C 0.9544(16) 1.0272(17) 0.392(2) 0.081(8) Uani 1 1 d . U . . .
C66 C 1.001(2) 0.740(2) 0.277(2) 0.104(11) Uani 1 1 d . U . . .
O1 O 0.113(4) 0.709(3) 0.123(3) 0.24(2) Uani 1 1 d . . . . .
O2 O 0.553(3) 1.074(2) 0.851(2) 0.091(10) Uani 0.6 1 d . U P A 1
C62 C 0.614(3) 1.047(2) 0.875(2) 0.063(9) Uani 0.6 1 d . U P A 1
O13 O 0.507(4) 1.005(4) 0.872(3) 0.11(2) Uani 0.4 1 d . U P B 2
C73 C 0.492(6) 1.069(6) 0.820(6) 0.10(2) Uani 0.4 1 d . U P B 2
O8 O 0.659(3) 0.995(3) 0.114(3) 0.092(12) Uani 0.5 1 d . U P . .
O9 O 0.885(3) 0.974(3) 0.197(3) 0.107(13) Uani 0.5 1 d D U P C 1
C74 C 0.850(5) 1.035(5) 0.196(5) 0.106(17) Uani 0.5 1 d D U P C 1
O14 O 0.890(6) 1.068(6) 0.194(6) 0.20(3) Uani 0.5 1 d D U P D 2
C69 C 0.829(7) 1.090(8) 0.145(7) 0.19(3) Uani 0.5 1 d D U P D 2
O7 O 0.697(4) 1.143(4) 0.092(3) 0.128(17) Uani 0.5 1 d . U P . .
C67 C 0.602(4) 1.143(3) 0.072(2) 0.071(11) Uani 0.5 1 d . U P . .
C68 C 0.633(4) 0.950(3) 0.032(3) 0.080(17) Uani 0.5 1 d . U P . .
O11 O 0.876(2) 0.848(2) 0.0796(18) 0.079(11) Uani 0.5 1 d D . P E 1
C71 C 0.958(3) 0.867(6) 0.128(5) 0.12(3) Uani 0.5 1 d D U P E 1
O12 O 1.006(3) 0.835(3) 0.120(3) 0.092(12) Uani 0.5 1 d D U P F 2
C72 C 1.045(5) 0.874(5) 0.069(4) 0.11(2) Uani 0.5 1 d D U P F 2
C61 C 0.105(3) 0.730(4) 0.056(2) 0.19(3) Uani 1 1 d . . . . .
O10 O 0.901(4) 1.027(4) -0.007(3) 0.14(2) Uani 0.5 1 d D U P . .
C70 C 0.827(4) 0.956(4) -0.037(4) 0.090(18) Uani 0.5 1 d D U P . .
C64 C 0.859(4) 0.469(2) 0.095(4) 0.098(12) Uani 0.5 1 d D U P . .
O4 O 0.888(2) 0.555(2) 0.1044(18) 0.059(7) Uani 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
W1 C5 2.124(19) . ?
W1 C4 2.149(17) . ?
W1 C2 2.154(15) . ?
W1 C3 2.158(15) . ?
W1 C8 2.159(17) 2_666 ?
W1 C6 2.160(17) . ?
W1 C1 2.164(15) . ?
W1 C7 2.200(19) . ?
W2 C16 2.098(16) 2_666 ?
W2 C14 2.136(19) . ?
W2 C11 2.136(15) . ?
W2 C12 2.148(18) . ?
W2 C15 2.151(14) . ?
W2 C13 2.160(19) . ?
W2 C10 2.18(2) . ?
W2 C9 2.177(18) . ?
W3 C17 2.136(16) . ?
W3 C20 2.148(16) . ?
W3 C24 2.15(2) 2_666 ?
W3 C22 2.156(15) . ?
W3 C23 2.16(3) . ?
W3 C19 2.165(12) . ?
W3 C18 2.176(15) . ?
W3 C21 2.178(16) . ?
Cu3 N12 1.989(13) . ?
Cu3 N4 2.030(13) . ?
Cu3 N33 2.059(15) . ?
Cu3 N31 2.114(14) . ?
Cu3 N32 2.290(15) . ?
Cu3 N24 2.370(15) . ?
Cu1 N20 2.038(14) . ?
Cu1 N8 2.059(15) . ?
Cu1 N27 2.070(16) . ?
Cu1 N26 2.127(16) . ?
Cu1 N25 2.234(17) . ?
Cu1 N13 2.291(14) . ?
Co1 N17 2.054(13) . ?
Co1 N17 2.054(12) 2_666 ?
Co1 N14 2.080(12) . ?
Co1 N14 2.080(12) 2_666 ?
Co1 N2 2.084(14) 2_666 ?
Co1 N2 2.084(13) . ?
Cu4 N1 2.000(13) . ?
Cu4 N19 2.031(14) . ?
Cu4 N36 2.095(11) . ?
Cu4 N34 2.096(12) . ?
Cu4 N35 2.298(15) . ?
Cu4 N16 2.381(16) . ?
Cu2 N18 2.012(15) . ?
Cu2 N15 2.012(14) . ?
Cu2 N30 2.075(14) . ?
Cu2 N28 2.085(15) . ?
Cu2 N29 2.294(14) . ?
Cu2 N3 2.396(14) . ?
O3 C63 1.31(4) . ?
O5 C65 1.46(3) . ?
O6 C66 1.35(4) . ?
N9 C9 1.13(2) . ?
N12 C12 1.16(2) . ?
N11 C11 1.17(2) . ?
N10 C10 1.14(3) . ?
N13 C13 1.15(2) . ?
N4 C4 1.17(2) . ?
N6 C6 1.18(2) . ?
N7 C7 1.10(2) . ?
N5 C5 1.17(2) . ?
N1 C1 1.143(19) . ?
N3 C3 1.154(19) . ?
N21 C21 1.15(2) . ?
N20 C20 1.18(2) . ?
N18 C18 1.16(2) . ?
N19 C19 1.140(18) . ?
N23 C23 1.17(3) . ?
N22 C22 1.15(2) . ?
N14 C14 1.19(2) . ?
N2 C2 1.131(19) . ?
N17 C17 1.17(2) . ?
N15 C15 1.16(2) . ?
N16 C16 1.22(2) . ?
N24 C24 1.17(2) . ?
N8 C8 1.15(2) . ?
N27 C32 1.49(2) . ?
N27 C27 1.49(3) . ?
N27 C26 1.50(2) . ?
N26 C28 1.48(2) . ?
N26 C33 1.48(2) . ?
N26 C29 1.49(2) . ?
N25 C30 1.46(3) . ?
N25 C31 1.48(2) . ?
N25 C25 1.49(2) . ?
N28 C40 1.47(2) . ?
N28 C39 1.50(2) . ?
N28 C34 1.50(2) . ?
N29 C41 1.47(2) . ?
N29 C35 1.47(2) . ?
N29 C36 1.49(2) . ?
N30 C42 1.47(2) . ?
N30 C37 1.49(2) . ?
N30 C38 1.49(2) . ?
N31 C48 1.47(2) . ?
N31 C49 1.48(2) . ?
N31 C43 1.50(2) . ?
N32 C50 1.45(2) . ?
N32 C44 1.46(2) . ?
N32 C45 1.51(2) . ?
N33 C46 1.46(2) . ?
N33 C47 1.49(2) . ?
N33 C51 1.509(19) . ?
N34 C58 1.49(2) . ?
N34 C52 1.49(2) . ?
N34 C57 1.506(19) . ?
N35 C53 1.45(2) . ?
N35 C54 1.48(2) . ?
N35 C59 1.48(2) . ?
N36 C56 1.47(2) . ?
N36 C60 1.48(2) . ?
N36 C55 1.50(2) . ?
C16 W2 2.098(16) 2_666 ?
C24 W3 2.15(2) 2_666 ?
C8 W1 2.159(17) 2_666 ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C27 C28 1.51(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C29 C30 1.49(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C25 C26 1.50(3) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C35 C34 1.50(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C39 C38 1.49(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C37 C36 1.54(2) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C46 C45 1.50(3) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C44 C43 1.48(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C48 C47 1.44(3) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C57 C56 1.50(2) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C52 C53 1.54(3) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C54 C55 1.53(3) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
O1 C61 1.29(5) . ?
O2 C62 1.32(5) . ?
O13 C73 1.58(11) . ?
O8 C68 1.46(7) . ?
O9 C74 1.40(2) . ?
O14 C69 1.40(2) . ?
O7 C67 1.61(8) . ?
O11 C71 1.39(2) . ?
O12 C72 1.39(2) . ?
O10 C70 1.40(2) . ?
C64 O4 1.40(2) . ?

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
C5 W1 C4 109.0(6) . . ?
C5 W1 C2 137.5(6) . . ?
C4 W1 C2 75.1(6) . . ?
C5 W1 C3 69.1(6) . . ?
C4 W1 C3 76.9(5) . . ?
C2 W1 C3 71.1(6) . . ?
C5 W1 C8 148.9(6) . 2_666 ?
C4 W1 C8 86.8(6) . 2_666 ?
C2 W1 C8 71.5(6) . 2_666 ?
C3 W1 C8 141.9(6) . 2_666 ?
C5 W1 C6 80.0(6) . . ?
C4 W1 C6 70.1(6) . . ?
C2 W1 C6 136.2(6) . . ?
C3 W1 C6 123.5(6) . . ?
C8 W1 C6 80.7(6) 2_666 . ?
C5 W1 C1 84.6(6) . . ?
C4 W1 C1 146.2(6) . . ?
C2 W1 C1 74.3(6) . . ?
C3 W1 C1 79.8(5) . . ?
C8 W1 C1 96.9(6) 2_666 . ?
C6 W1 C1 143.7(6) . . ?
C5 W1 C7 76.7(7) . . ?
C4 W1 C7 140.7(6) . . ?
C2 W1 C7 127.5(7) . . ?
C3 W1 C7 137.0(6) . . ?
C8 W1 C7 74.4(7) 2_666 . ?
C6 W1 C7 73.0(6) . . ?
C1 W1 C7 71.6(6) . . ?
C16 W2 C14 73.8(5) 2_666 . ?
C16 W2 C11 93.4(6) 2_666 . ?
C14 W2 C11 142.0(6) . . ?
C16 W2 C12 97.3(6) 2_666 . ?
C14 W2 C12 70.7(6) . . ?
C11 W2 C12 147.2(6) . . ?
C16 W2 C15 144.8(5) 2_666 . ?
C14 W2 C15 75.8(5) . . ?
C11 W2 C15 99.8(6) . . ?
C12 W2 C15 88.9(6) . . ?
C16 W2 C13 77.9(6) 2_666 . ?
C14 W2 C13 71.6(5) . . ?
C11 W2 C13 70.7(6) . . ?
C12 W2 C13 141.8(6) . . ?
C15 W2 C13 76.1(6) . . ?
C16 W2 C10 142.8(6) 2_666 . ?
C14 W2 C10 134.6(6) . . ?
C11 W2 C10 75.6(7) . . ?
C12 W2 C10 77.1(6) . . ?
C15 W2 C10 72.4(6) . . ?
C13 W2 C10 128.4(6) . . ?
C16 W2 C9 70.2(6) 2_666 . ?
C14 W2 C9 126.9(6) . . ?
C11 W2 C9 78.2(7) . . ?
C12 W2 C9 76.6(6) . . ?
C15 W2 C9 144.4(6) . . ?
C13 W2 C9 133.5(6) . . ?
C10 W2 C9 72.7(7) . . ?
C17 W3 C20 72.8(6) . . ?
C17 W3 C24 73.5(6) . 2_666 ?
C20 W3 C24 76.0(6) . 2_666 ?
C17 W3 C22 137.3(6) . . ?
C20 W3 C22 115.3(6) . . ?
C24 W3 C22 68.9(6) 2_666 . ?
C17 W3 C23 128.3(7) . . ?
C20 W3 C23 139.9(7) . . ?
C24 W3 C23 138.1(6) 2_666 . ?
C22 W3 C23 74.2(7) . . ?
C17 W3 C19 73.6(5) . . ?
C20 W3 C19 144.3(6) . . ?
C24 W3 C19 83.2(6) 2_666 . ?
C22 W3 C19 82.5(5) . . ?
C23 W3 C19 72.8(7) . . ?
C17 W3 C18 72.8(6) . . ?
C20 W3 C18 83.5(6) . . ?
C24 W3 C18 144.4(6) 2_666 . ?
C22 W3 C18 146.7(6) . . ?
C23 W3 C18 74.2(6) . . ?
C19 W3 C18 97.9(6) . . ?
C17 W3 C21 136.9(5) . . ?
C20 W3 C21 69.6(6) . . ?
C24 W3 C21 115.8(6) 2_666 . ?
C22 W3 C21 79.3(5) . . ?
C23 W3 C21 74.7(7) . . ?
C19 W3 C21 146.0(6) . . ?
C18 W3 C21 82.6(6) . . ?
N12 Cu3 N4 90.5(5) . . ?
N12 Cu3 N33 176.2(5) . . ?
N4 Cu3 N33 93.3(5) . . ?
N12 Cu3 N31 91.8(5) . . ?
N4 Cu3 N31 175.9(6) . . ?
N33 Cu3 N31 84.4(5) . . ?
N12 Cu3 N32 96.7(6) . . ?
N4 Cu3 N32 95.0(5) . . ?
N33 Cu3 N32 82.5(5) . . ?
N31 Cu3 N32 81.3(6) . . ?
N12 Cu3 N24 90.0(6) . . ?
N4 Cu3 N24 89.8(5) . . ?
N33 Cu3 N24 90.5(5) . . ?
N31 Cu3 N24 93.6(5) . . ?
N32 Cu3 N24 171.7(5) . . ?
N20 Cu1 N8 90.2(5) . . ?
N20 Cu1 N27 176.4(6) . . ?
N8 Cu1 N27 92.6(6) . . ?
N20 Cu1 N26 93.2(6) . . ?
N8 Cu1 N26 175.3(5) . . ?
N27 Cu1 N26 83.8(6) . . ?
N20 Cu1 N25 95.0(5) . . ?
N8 Cu1 N25 94.5(5) . . ?
N27 Cu1 N25 82.5(6) . . ?
N26 Cu1 N25 82.0(6) . . ?
N20 Cu1 N13 89.4(5) . . ?
N8 Cu1 N13 92.0(5) . . ?
N27 Cu1 N13 92.8(6) . . ?
N26 Cu1 N13 91.2(5) . . ?
N25 Cu1 N13 172.1(5) . . ?
N17 Co1 N17 180 . 2_666 ?
N17 Co1 N14 89.6(5) . . ?
N17 Co1 N14 90.4(5) 2_666 . ?
N17 Co1 N14 90.4(5) . 2_666 ?
N17 Co1 N14 89.6(5) 2_666 2_666 ?
N14 Co1 N14 180 . 2_666 ?
N17 Co1 N2 91.1(5) . 2_666 ?
N17 Co1 N2 88.9(5) 2_666 2_666 ?
N14 Co1 N2 89.6(5) . 2_666 ?
N14 Co1 N2 90.4(5) 2_666 2_666 ?
N17 Co1 N2 88.9(5) . . ?
N17 Co1 N2 91.1(5) 2_666 . ?
N14 Co1 N2 90.4(5) . . ?
N14 Co1 N2 89.6(5) 2_666 . ?
N2 Co1 N2 180.0(6) 2_666 . ?
N1 Cu4 N19 89.9(5) . . ?
N1 Cu4 N36 177.4(5) . . ?
N19 Cu4 N36 92.7(5) . . ?
N1 Cu4 N34 92.5(5) . . ?
N19 Cu4 N34 176.2(5) . . ?
N36 Cu4 N34 85.0(5) . . ?
N1 Cu4 N35 96.8(5) . . ?
N19 Cu4 N35 95.4(5) . . ?
N36 Cu4 N35 82.5(5) . . ?
N34 Cu4 N35 81.3(5) . . ?
N1 Cu4 N16 88.8(5) . . ?
N19 Cu4 N16 91.9(5) . . ?
N36 Cu4 N16 91.5(5) . . ?
N34 Cu4 N16 91.1(5) . . ?
N35 Cu4 N16 170.7(4) . . ?
N18 Cu2 N15 89.4(5) . . ?
N18 Cu2 N30 92.8(5) . . ?
N15 Cu2 N30 176.0(5) . . ?
N18 Cu2 N28 177.1(5) . . ?
N15 Cu2 N28 93.4(5) . . ?
N30 Cu2 N28 84.4(5) . . ?
N18 Cu2 N29 96.9(5) . . ?
N15 Cu2 N29 94.4(5) . . ?
N30 Cu2 N29 82.1(5) . . ?
N28 Cu2 N29 82.2(6) . . ?
N18 Cu2 N3 90.7(5) . . ?
N15 Cu2 N3 89.7(5) . . ?
N30 Cu2 N3 93.6(5) . . ?
N28 Cu2 N3 90.1(5) . . ?
N29 Cu2 N3 171.5(5) . . ?
C12 N12 Cu3 171.6(14) . . ?
C13 N13 Cu1 171.0(13) . . ?
C4 N4 Cu3 172.6(14) . . ?
C1 N1 Cu4 174.3(14) . . ?
C3 N3 Cu2 168.4(13) . . ?
C20 N20 Cu1 172.1(14) . . ?
C18 N18 Cu2 165.5(12) . . ?
C19 N19 Cu4 176.0(14) . . ?
C14 N14 Co1 166.5(12) . . ?
C2 N2 Co1 164.6(12) . . ?
C17 N17 Co1 165.7(12) . . ?
C15 N15 Cu2 170.7(12) . . ?
C16 N16 Cu4 165.7(12) . . ?
C24 N24 Cu3 171.2(12) . . ?
C8 N8 Cu1 169.9(12) . . ?
C32 N27 C27 110.8(15) . . ?
C32 N27 C26 107.8(16) . . ?
C27 N27 C26 110.1(16) . . ?
C32 N27 Cu1 113.6(11) . . ?
C27 N27 Cu1 109.6(12) . . ?
C26 N27 Cu1 104.7(11) . . ?
C28 N26 C33 108.9(16) . . ?
C28 N26 C29 112.2(15) . . ?
C33 N26 C29 110.6(15) . . ?
C28 N26 Cu1 102.9(12) . . ?
C33 N26 Cu1 112.3(11) . . ?
C29 N26 Cu1 109.8(13) . . ?
C30 N25 C31 109.5(15) . . ?
C30 N25 C25 111.4(16) . . ?
C31 N25 C25 110.3(17) . . ?
C30 N25 Cu1 102.0(12) . . ?
C31 N25 Cu1 115.7(12) . . ?
C25 N25 Cu1 107.8(11) . . ?
C40 N28 C39 108.7(13) . . ?
C40 N28 C34 109.7(13) . . ?
C39 N28 C34 111.7(13) . . ?
C40 N28 Cu2 113.6(10) . . ?
C39 N28 Cu2 102.6(9) . . ?
C34 N28 Cu2 110.4(10) . . ?
C41 N29 C35 112.1(14) . . ?
C41 N29 C36 112.1(15) . . ?
C35 N29 C36 113.8(14) . . ?
C41 N29 Cu2 112.5(11) . . ?
C35 N29 Cu2 99.0(11) . . ?
C36 N29 Cu2 106.6(10) . . ?
C42 N30 C37 107.8(13) . . ?
C42 N30 C38 110.7(14) . . ?
C37 N30 C38 111.3(13) . . ?
C42 N30 Cu2 113.1(11) . . ?
C37 N30 Cu2 105.8(10) . . ?
C38 N30 Cu2 108.0(10) . . ?
C48 N31 C49 113.3(16) . . ?
C48 N31 C43 112.1(17) . . ?
C49 N31 C43 108.2(14) . . ?
C48 N31 Cu3 106.7(11) . . ?
C49 N31 Cu3 111.2(10) . . ?
C43 N31 Cu3 105.0(11) . . ?
C50 N32 C44 115.2(15) . . ?
C50 N32 C45 108.0(15) . . ?
C44 N32 C45 111.5(15) . . ?
C50 N32 Cu3 115.2(11) . . ?
C44 N32 Cu3 106.2(12) . . ?
C45 N32 Cu3 99.6(11) . . ?
C46 N33 C47 110.8(16) . . ?
C46 N33 C51 110.2(14) . . ?
C47 N33 C51 107.2(15) . . ?
C46 N33 Cu3 112.0(13) . . ?
C47 N33 Cu3 102.2(11) . . ?
C51 N33 Cu3 114.0(10) . . ?
C58 N34 C52 108.6(13) . . ?
C58 N34 C57 109.3(12) . . ?
C52 N34 C57 112.1(13) . . ?
C58 N34 Cu4 113.1(10) . . ?
C52 N34 Cu4 104.8(9) . . ?
C57 N34 Cu4 108.8(10) . . ?
C53 N35 C54 113.5(14) . . ?
C53 N35 C59 111.9(14) . . ?
C54 N35 C59 110.7(14) . . ?
C53 N35 Cu4 108.0(11) . . ?
C54 N35 Cu4 99.4(10) . . ?
C59 N35 Cu4 112.7(10) . . ?
C56 N36 C60 110.1(14) . . ?
C56 N36 C55 111.0(14) . . ?
C60 N36 C55 110.7(12) . . ?
C56 N36 Cu4 100.8(9) . . ?
C60 N36 Cu4 112.8(9) . . ?
C55 N36 Cu4 111.0(10) . . ?
N9 C9 W2 174.6(17) . . ?
N10 C10 W2 174.7(18) . . ?
N11 C11 W2 179.1(17) . . ?
N12 C12 W2 177.2(15) . . ?
N13 C13 W2 179.9(19) . . ?
N3 C3 W1 179.0(14) . . ?
N1 C1 W1 177.8(14) . . ?
N7 C7 W1 177(2) . . ?
N6 C6 W1 176.0(14) . . ?
N4 C4 W1 174.8(14) . . ?
N5 C5 W1 177.8(15) . . ?
N20 C20 W3 176.5(14) . . ?
N18 C18 W3 172.4(14) . . ?
N19 C19 W3 177.4(14) . . ?
N23 C23 W3 176.1(15) . . ?
N22 C22 W3 176.2(14) . . ?
N21 C21 W3 178.0(15) . . ?
N17 C17 W3 175.4(12) . . ?
N2 C2 W1 178.3(13) . . ?
N14 C14 W2 177.8(12) . . ?
N15 C15 W2 176.3(13) . . ?
N16 C16 W2 178.1(13) . 2_666 ?
N24 C24 W3 178.3(15) . 2_666 ?
N8 C8 W1 172.8(13) . 2_666 ?
N27 C32 H32A 109.5 . . ?
N27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N27 C27 C28 111.7(15) . . ?
N27 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N27 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108 . . ?
N26 C28 C27 110.5(17) . . ?
N26 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
N26 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N26 C33 H33A 109.5 . . ?
N26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C29 N26 113.0(18) . . ?
C30 C29 H29A 109 . . ?
N26 C29 H29A 109 . . ?
C30 C29 H29B 109 . . ?
N26 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?
N25 C30 C29 113.0(17) . . ?
N25 C30 H30A 109 . . ?
C29 C30 H30A 109 . . ?
N25 C30 H30B 109 . . ?
C29 C30 H30B 109 . . ?
H30A C30 H30B 107.8 . . ?
N25 C31 H31A 109.5 . . ?
N25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N25 C25 C26 109.8(16) . . ?
N25 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N25 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N27 C26 C25 113.0(18) . . ?
N27 C26 H26A 109 . . ?
C25 C26 H26A 109 . . ?
N27 C26 H26B 109 . . ?
C25 C26 H26B 109 . . ?
H26A C26 H26B 107.8 . . ?
N29 C41 H41A 109.5 . . ?
N29 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N29 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N29 C35 C34 111.2(15) . . ?
N29 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
N29 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108 . . ?
C35 C34 N28 111.7(14) . . ?
C35 C34 H34A 109.3 . . ?
N28 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
N28 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
N28 C40 H40A 109.5 . . ?
N28 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N28 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 N28 108.8(14) . . ?
C38 C39 H39A 109.9 . . ?
N28 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
N28 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
N30 C38 C39 112.6(14) . . ?
N30 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
N30 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
N30 C42 H42A 109.5 . . ?
N30 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N30 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N30 C37 C36 112.4(14) . . ?
N30 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
N30 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
N29 C36 C37 110.1(14) . . ?
N29 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
N29 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
N33 C46 C45 114.3(17) . . ?
N33 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
N33 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C45 N32 111.9(17) . . ?
C46 C45 H45A 109.2 . . ?
N32 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
N32 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N32 C50 H50A 109.5 . . ?
N32 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N32 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N32 C44 C43 112.9(17) . . ?
N32 C44 H44A 109 . . ?
C43 C44 H44A 109 . . ?
N32 C44 H44B 109 . . ?
C43 C44 H44B 109 . . ?
H44A C44 H44B 107.8 . . ?
C44 C43 N31 112.2(15) . . ?
C44 C43 H43A 109.2 . . ?
N31 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
N31 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N31 C49 H49A 109.5 . . ?
N31 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N31 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 N31 113.6(16) . . ?
C47 C48 H48A 108.9 . . ?
N31 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
N31 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C48 C47 N33 112.4(17) . . ?
C48 C47 H47A 109.1 . . ?
N33 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
N33 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
N33 C51 H51A 109.5 . . ?
N33 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N33 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C56 C57 N34 109.6(14) . . ?
C56 C57 H57A 109.8 . . ?
N34 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
N34 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
N34 C52 C53 113.1(14) . . ?
N34 C52 H52A 109 . . ?
C53 C52 H52A 109 . . ?
N34 C52 H52B 109 . . ?
C53 C52 H52B 109 . . ?
H52A C52 H52B 107.8 . . ?
N34 C58 H58A 109.5 . . ?
N34 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N34 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N35 C53 C52 110.0(15) . . ?
N35 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
N35 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
N35 C59 H59A 109.5 . . ?
N35 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N35 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N35 C54 C55 112.4(15) . . ?
N35 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
N35 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
N36 C60 H60A 109.5 . . ?
N36 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N36 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N36 C55 C54 111.8(14) . . ?
N36 C55 H55A 109.3 . . ?
C54 C55 H55A 109.3 . . ?
N36 C55 H55B 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
N36 C56 C57 114.4(15) . . ?
N36 C56 H56A 108.7 . . ?
C57 C56 H56A 108.7 . . ?
N36 C56 H56B 108.7 . . ?
C57 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 N27 C27 C28 -108.2(18) . . . . ?
C26 N27 C27 C28 132.7(17) . . . . ?
Cu1 N27 C27 C28 18.0(18) . . . . ?
C33 N26 C28 C27 168.0(15) . . . . ?
C29 N26 C28 C27 -69(2) . . . . ?
Cu1 N26 C28 C27 48.8(16) . . . . ?
N27 C27 C28 N26 -47(2) . . . . ?
C28 N26 C29 C30 132(2) . . . . ?
C33 N26 C29 C30 -106(2) . . . . ?
Cu1 N26 C29 C30 18(2) . . . . ?
C31 N25 C30 C29 170.4(18) . . . . ?
C25 N25 C30 C29 -67(2) . . . . ?
Cu1 N25 C30 C29 47.4(19) . . . . ?
N26 C29 C30 N25 -47(3) . . . . ?
C30 N25 C25 C26 132(2) . . . . ?
C31 N25 C25 C26 -106(2) . . . . ?
Cu1 N25 C25 C26 21(2) . . . . ?
C32 N27 C26 C25 172.1(16) . . . . ?
C27 N27 C26 C25 -67(2) . . . . ?
Cu1 N27 C26 C25 50.8(19) . . . . ?
N25 C25 C26 N27 -49(2) . . . . ?
C41 N29 C35 C34 -170.3(15) . . . . ?
C36 N29 C35 C34 61(2) . . . . ?
Cu2 N29 C35 C34 -51.4(15) . . . . ?
N29 C35 C34 N28 54(2) . . . . ?
C40 N28 C34 C35 102.9(16) . . . . ?
C39 N28 C34 C35 -136.5(15) . . . . ?
Cu2 N28 C34 C35 -23.0(16) . . . . ?
C40 N28 C39 C38 -171.3(14) . . . . ?
C34 N28 C39 C38 67.5(17) . . . . ?
Cu2 N28 C39 C38 -50.7(14) . . . . ?
C42 N30 C38 C39 105.6(16) . . . . ?
C37 N30 C38 C39 -134.5(15) . . . . ?
Cu2 N30 C38 C39 -18.7(17) . . . . ?
N28 C39 C38 N30 48.1(18) . . . . ?
C42 N30 C37 C36 -172.7(15) . . . . ?
C38 N30 C37 C36 65.7(18) . . . . ?
Cu2 N30 C37 C36 -51.5(16) . . . . ?
C41 N29 C36 C37 101.0(17) . . . . ?
C35 N29 C36 C37 -130.5(16) . . . . ?
Cu2 N29 C36 C37 -22.4(17) . . . . ?
N30 C37 C36 N29 50(2) . . . . ?
C47 N33 C46 C45 131.5(19) . . . . ?
C51 N33 C46 C45 -109.9(19) . . . . ?
Cu3 N33 C46 C45 18(2) . . . . ?
N33 C46 C45 N32 -47(2) . . . . ?
C50 N32 C45 C46 166.1(17) . . . . ?
C44 N32 C45 C46 -66(2) . . . . ?
Cu3 N32 C45 C46 45.5(17) . . . . ?
C50 N32 C44 C43 -105(2) . . . . ?
C45 N32 C44 C43 131.3(18) . . . . ?
Cu3 N32 C44 C43 23.7(19) . . . . ?
N32 C44 C43 N31 -51(2) . . . . ?
C48 N31 C43 C44 -66(2) . . . . ?
C49 N31 C43 C44 168.6(16) . . . . ?
Cu3 N31 C43 C44 49.8(17) . . . . ?
C49 N31 C48 C47 -107(2) . . . . ?
C43 N31 C48 C47 130(2) . . . . ?
Cu3 N31 C48 C47 16(2) . . . . ?
N31 C48 C47 N33 -45(3) . . . . ?
C46 N33 C47 C48 -71(2) . . . . ?
C51 N33 C47 C48 169.1(18) . . . . ?
Cu3 N33 C47 C48 49(2) . . . . ?
C58 N34 C57 C56 -108.7(15) . . . . ?
C52 N34 C57 C56 130.8(14) . . . . ?
Cu4 N34 C57 C56 15.3(16) . . . . ?
C58 N34 C52 C53 172.3(13) . . . . ?
C57 N34 C52 C53 -66.7(17) . . . . ?
Cu4 N34 C52 C53 51.1(15) . . . . ?
C54 N35 C53 C52 131.1(16) . . . . ?
C59 N35 C53 C52 -102.7(18) . . . . ?
Cu4 N35 C53 C52 22.0(17) . . . . ?
N34 C52 C53 N35 -50.4(19) . . . . ?
C53 N35 C54 C55 -65.2(19) . . . . ?
C59 N35 C54 C55 168.0(14) . . . . ?
Cu4 N35 C54 C55 49.2(14) . . . . ?
C56 N36 C55 C54 131.5(15) . . . . ?
C60 N36 C55 C54 -105.9(16) . . . . ?
Cu4 N36 C55 C54 20.2(17) . . . . ?
N35 C54 C55 N36 -51(2) . . . . ?
C60 N36 C56 C57 169.5(14) . . . . ?
C55 N36 C56 C57 -67.5(18) . . . . ?
Cu4 N36 C56 C57 50.2(16) . . . . ?
N34 C57 C56 N36 -46.1(19) . . . . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Cu12CoW7+W
_database_code_depnum_ccdc_archive 'CCDC 1937395'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_date             2019-06-05T23:45:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C172 H252 Co Cu12 N100 O W8'
_chemical_formula_sum            'C172 H252 Co Cu12 N100 O W8'
_chemical_formula_weight         6028.93
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   32.2076(3)
_cell_length_b                   29.6713(4)
_cell_length_c                   16.1270(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15411.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66555
_cell_measurement_theta_min      1.541
_cell_measurement_theta_max      27.484
_cell_measurement_wavelength     0.77538

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            'dark violet'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5918

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_type   empirical
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'BESSY II, Berlin'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77538
_diffrn_source                   synchrotron
_diffrn_special_details          'BESSY II'
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_number            66555
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        27.484
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_coverage         0.842
_reflns_number_total             26999
_reflns_number_gt                22396
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'CrysAlisPro 1.171.38.34a'
_computing_data_collection       ?
_computing_data_reduction        'CrysAlisPro 1.171.38.34a'
_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    'XT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1741P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         26999
_refine_ls_number_parameters     1343
_refine_ls_number_restraints     368
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2474
_refine_ls_wR_factor_gt          0.2383
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 8144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(9)
_refine_diff_density_max         3.727
_refine_diff_density_min         -3.539
_refine_diff_density_rms         0.208

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cu6, Co1}
3. Restrained distances
 C75-C76
 1.5 with sigma of 0.02
 N71-C71
 1.5 with sigma of 0.02
 N73-C74
 1.5 with sigma of 0.02
 N71-C76
 1.5 with sigma of 0.02
 C75-N73
 1.5 with sigma of 0.02
 C76-C71
 -2.63 with sigma of 0.02
 C29-N29
 1.15 with sigma of 0.02
 C30-W5
 2.15 with sigma of 0.02
 C29-W5
 2.15 with sigma of 0.02
 W5-C30
 2.15 with sigma of 0.02
 W5-N32
 3.3 with sigma of 0.02
 C32-W5
 2.15 with sigma of 0.02
 C32-N32
 1.15 with sigma of 0.02
 C31-N31
 1.15 with sigma of 0.02
 W5-C31
 2.15 with sigma of 0.02
 C61-C62
 1.5 with sigma of 0.02
 N51-C51
 1.5 with sigma of 0.02
 C41-C42
 1.5 with sigma of 0.02
 C32_$1-C32
 -2.5 with sigma of 0.02
 C72-C71
 1.5 with sigma of 0.02
 C72-N72
 1.5 with sigma of 0.02
 C30-N30
 1.15 with sigma of 0.02
 C98-N92
 1.51 with sigma of 0.02
 C43-N42
 1.35 with sigma of 0.02
 C46-C45
 1.51 with sigma of 0.02
 N61-C66
 1.5 with sigma of 0.02
 C66-C65
 1.51 with sigma of 0.02
 C74-C73
 1.5 with sigma of 0.02
 C73-N72
 1.5 with sigma of 0.02
 H89C-H84A
 -2 with sigma of 0.02
 C86-C85
 1.5 with sigma of 0.02
 H84B-H85A
 -2 with sigma of 0.02
 H85B-H84A
 -2 with sigma of 0.02
 C63-C64
 1.5 with sigma of 0.02
 N62-C63
 1.48 with sigma of 0.02
 C51-C52
 1.5 with sigma of 0.02
 H84A-H85A
 -2 with sigma of 0.02
 H78C-H72B
 -2 with sigma of 0.02
 H89A-H84B
 -2 with sigma of 0.02
 C92-N92
 1.45 with sigma of 0.02
 C56-N51
 1.5 with sigma of 0.02
 C77-C76
 -2.63 with sigma of 0.02
 W5-N32
 3.15 with sigma of 0.04
4. Restrained angles
 N32-C32-W5
 fixed at 180 with sigma of 0.02
5. Rigid bond restraints
 C12, N12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61, C62, C63, C64, C65, C66, N61, N62, N63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C61 \\sim N61: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.01
Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N5) \\sim Ueq, Uanis(N23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C78) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.01
Uanis(C98) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(N29) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
Uanis(C30) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C32) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C61) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C62) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.2
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N17) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N31) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(N29) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.05
Uanis(N30) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(C86) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C13) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C52) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.2
Uanis(C66) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of
0.07 and sigma for terminal atoms of 0.2
Uanis(C85) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C97) \\sim Ueq, Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.05
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.2
Uanis(C92) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C77) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uiso(Cu6) = Uiso(Co1)
7. Others
 Fixed Sof: Co1(0.5) Cu6(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C71(H71A,
 H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
 C76(H76A,H76B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
  C85(H85A,H85B), C86(H86A,H86B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B)
8.b Me refined with riding coordinates:
 C58(H58A,H58B,H58C)
8.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0044 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.35 1.141 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3041 1.5048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0081 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0141 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.0894 7.7955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.0382(8) 0.4580(10) 1.0957(14) 0.071(6) Uani 1 1 d . . . . .
C2 C 0.0424(8) 0.5415(11) 1.0966(15) 0.075(7) Uani 1 1 d . . . . .
C3 C 0.0579(8) 0.4985(11) 1.2367(14) 0.081(8) Uani 1 1 d . . . . .
C4 C -0.0025(10) 0.4364(8) 1.2352(14) 0.083(8) Uani 1 1 d . . . . .
C5 C 0.0931(6) 0.4919(5) 0.7491(10) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.1359(5) 0.4458(8) 0.8631(15) 0.060(5) Uani 1 1 d . . . . .
C7 C 0.1456(5) 0.4250(7) 0.6949(13) 0.052(5) Uani 1 1 d . . . . .
C8 C 0.2102(8) 0.4417(8) 0.8097(15) 0.067(6) Uani 1 1 d . U . . .
C9 C 0.2045(8) 0.4852(10) 0.6587(15) 0.077(7) Uani 1 1 d . . . . .
C10 C 0.1497(5) 0.5486(7) 0.6937(10) 0.041(4) Uani 1 1 d . . . . .
C11 C 0.2134(6) 0.5293(7) 0.8035(13) 0.053(4) Uani 1 1 d . U . . .
C12 C 0.1415(5) 0.5323(7) 0.8632(11) 0.045(4) Uani 1 1 d . U . . .
C13 C 0.2083(8) 0.6975(8) 0.6700(15) 0.069(6) Uani 1 1 d . U . . .
C14 C 0.2646(6) 0.6743(9) 0.7688(17) 0.073(6) Uani 1 1 d . U . . .
C15 C 0.2788(7) 0.7088(10) 0.6147(16) 0.071(6) Uani 1 1 d . . . . .
C16 C 0.2280(9) 0.7755(10) 0.6173(16) 0.077(7) Uani 1 1 d . . . . .
C17 C 0.3209(7) 0.7428(7) 0.7377(15) 0.067(6) Uani 1 1 d . U . . .
C18 C 0.2643(7) 0.8134(7) 0.7355(18) 0.070(6) Uani 1 1 d . . . . .
C19 C 0.2590(6) 0.7452(7) 0.8505(15) 0.058(5) Uani 1 1 d . . . . .
C20 C 0.1943(7) 0.7625(8) 0.7716(16) 0.068(6) Uani 1 1 d . . . . .
C21 C 0.0484(6) 0.6472(6) 0.8648(14) 0.053(5) Uani 1 1 d . U . . .
C22 C 0.0321(6) 0.3480(5) 0.8649(12) 0.044(4) Uani 1 1 d . U . . .
C23 C 0.0056(5) 0.6018(7) 0.7500(10) 0.045(4) Uani 1 1 d . U . . .
C24 C 0.0479(5) 0.3343(6) 0.6995(11) 0.043(4) Uani 1 1 d . . . . .
C25 C 0.0117(8) 0.7257(8) 0.6676(13) 0.072(7) Uani 1 1 d . . . . .
C26 C 0.0627(5) 0.6554(5) 0.6906(11) 0.039(4) Uani 1 1 d . U . . .
C27 C 0.0570(8) 0.7242(9) 0.8060(13) 0.069(6) Uani 1 1 d . . . . .
C28 C -0.0243(6) 0.7330(7) 0.8161(13) 0.054(5) Uani 1 1 d . U . . .
C41 C 0.1342(9) 0.2809(10) 0.991(2) 0.089(8) Uani 1 1 d D . . . .
H41A H 0.1566 0.2743 1.029 0.106 Uiso 1 1 calc R U . . .
H41B H 0.1321 0.2555 0.9534 0.106 Uiso 1 1 calc R U . . .
C42 C 0.0967(11) 0.2820(12) 1.039(2) 0.106(10) Uani 1 1 d D U . . .
H42A H 0.0991 0.2595 1.0818 0.127 Uiso 1 1 calc R U . . .
H42B H 0.0742 0.2726 1.0025 0.127 Uiso 1 1 calc R U . . .
C43 C 0.1083(9) 0.3313(11) 1.1509(16) 0.091(8) Uani 1 1 d D . . . .
H43A H 0.1283 0.3069 1.1552 0.109 Uiso 1 1 calc R U . . .
H43B H 0.0899 0.329 1.1983 0.109 Uiso 1 1 calc R U . . .
C44 C 0.1328(10) 0.3773(14) 1.158(2) 0.113(12) Uani 1 1 d . . . . .
H44A H 0.1143 0.4014 1.1745 0.135 Uiso 1 1 calc R U . . .
H44B H 0.155 0.3748 1.1982 0.135 Uiso 1 1 calc R U . . .
C45 C 0.1873(10) 0.3625(9) 1.0543(18) 0.090(9) Uani 1 1 d D . . . .
H45A H 0.1941 0.3415 1.0983 0.108 Uiso 1 1 calc R U . . .
H45B H 0.2096 0.3844 1.0516 0.108 Uiso 1 1 calc R U . . .
C46 C 0.1866(9) 0.3376(11) 0.9762(15) 0.085(8) Uani 1 1 d D . . . .
H46A H 0.206 0.3128 0.9818 0.102 Uiso 1 1 calc R U . . .
H46B H 0.1977 0.3575 0.9339 0.102 Uiso 1 1 calc R U . . .
C47 C 0.1478(9) 0.3126(12) 0.8596(17) 0.092(9) Uani 1 1 d . . . . .
H47A H 0.1201 0.3134 0.8378 0.138 Uiso 1 1 calc R U . . .
H47B H 0.1603 0.284 0.8471 0.138 Uiso 1 1 calc R U . . .
H47C H 0.1639 0.3363 0.8349 0.138 Uiso 1 1 calc R U . . .
C48 C 0.0414(8) 0.3241(12) 1.086(2) 0.096(10) Uani 1 1 d . . . . .
H48A H 0.0332 0.3466 1.1251 0.144 Uiso 1 1 calc R U . . .
H48B H 0.0324 0.295 1.1042 0.144 Uiso 1 1 calc R U . . .
H48C H 0.029 0.3306 1.0328 0.144 Uiso 1 1 calc R U . . .
C49 C 0.1565(12) 0.4368(11) 1.086(2) 0.112(12) Uani 1 1 d . . . . .
H49A H 0.1683 0.4484 1.0358 0.168 Uiso 1 1 calc R U . . .
H49B H 0.1751 0.4424 1.1315 0.168 Uiso 1 1 calc R U . . .
H49C H 0.1304 0.4515 1.0968 0.168 Uiso 1 1 calc R U . . .
C51 C 0.0567(12) 0.3634(10) 0.441(2) 0.114(11) Uani 1 1 d D U . . .
H51A H 0.0278 0.3723 0.4444 0.137 Uiso 1 1 calc R U . . .
H51B H 0.066 0.3677 0.3846 0.137 Uiso 1 1 calc R U . . .
C52 C 0.0605(12) 0.3153(11) 0.464(2) 0.115(11) Uani 1 1 d D U . . .
H52A H 0.0549 0.2979 0.4139 0.138 Uiso 1 1 calc R U . . .
H52B H 0.0385 0.3086 0.5028 0.138 Uiso 1 1 calc R U . . .
C53 C 0.1283(11) 0.2942(12) 0.434(2) 0.104(10) Uani 1 1 d . U . . .
H53A H 0.1167 0.3103 0.3869 0.125 Uiso 1 1 calc R U . . .
H53B H 0.1313 0.2628 0.4181 0.125 Uiso 1 1 calc R U . . .
C54 C 0.1697(9) 0.3132(11) 0.454(2) 0.093(8) Uani 1 1 d . U . . .
H54A H 0.1863 0.3147 0.4042 0.111 Uiso 1 1 calc R U . . .
H54B H 0.1837 0.2933 0.4929 0.111 Uiso 1 1 calc R U . . .
C55 C 0.1504(14) 0.3918(12) 0.432(3) 0.128(16) Uani 1 1 d . . . . .
H55A H 0.1468 0.3753 0.381 0.154 Uiso 1 1 calc R U . . .
H55B H 0.1723 0.4136 0.4226 0.154 Uiso 1 1 calc R U . . .
C56 C 0.1088(15) 0.4202(16) 0.446(3) 0.154(19) Uani 1 1 d D . . . .
H56A H 0.1149 0.4486 0.473 0.184 Uiso 1 1 calc R U . . .
H56B H 0.0955 0.4264 0.3932 0.184 Uiso 1 1 calc R U . . .
C57 C 0.0556(11) 0.4239(9) 0.539(2) 0.106(12) Uani 1 1 d . . . . .
H57A H 0.047 0.4115 0.5916 0.16 Uiso 1 1 calc R U . . .
H57B H 0.0316 0.4297 0.5056 0.16 Uiso 1 1 calc R U . . .
H57C H 0.0704 0.4515 0.5485 0.16 Uiso 1 1 calc R U . . .
C58 C 0.0918(11) 0.2585(12) 0.543(2) 0.109(11) Uani 1 1 d . . . . .
H58A H 0.073 0.2653 0.5873 0.163 Uiso 1 1 calc R U . . .
H58B H 0.0792 0.2373 0.5058 0.163 Uiso 1 1 calc R U . . .
H58C H 0.1168 0.2458 0.5653 0.163 Uiso 1 1 calc R U . . .
C59 C 0.2051(10) 0.3734(9) 0.521(2) 0.091(9) Uani 1 1 d . U . . .
H59A H 0.2053 0.4055 0.5281 0.137 Uiso 1 1 calc R U . . .
H59B H 0.226 0.365 0.4812 0.137 Uiso 1 1 calc R U . . .
H59C H 0.2107 0.359 0.5729 0.137 Uiso 1 1 calc R U . . .
C61 C 0.0817(13) 0.6667(13) 0.455(3) 0.126(9) Uani 1 1 d D U . . .
H61A H 0.0795 0.6797 0.4003 0.151 Uiso 1 1 calc R U . . .
H61B H 0.0607 0.6813 0.489 0.151 Uiso 1 1 calc R U . . .
C62 C 0.0687(14) 0.6176(13) 0.447(3) 0.143(13) Uani 1 1 d D U . . .
H62A H 0.0404 0.6148 0.4674 0.172 Uiso 1 1 calc R U . . .
H62B H 0.0685 0.6099 0.3889 0.172 Uiso 1 1 calc R U . . .
C63 C 0.1225(11) 0.5586(15) 0.441(3) 0.136(11) Uani 1 1 d D U . . .
H63A H 0.1143 0.5615 0.3836 0.163 Uiso 1 1 calc R U . . .
H63B H 0.1195 0.5271 0.4563 0.163 Uiso 1 1 calc R U . . .
C64 C 0.1663(12) 0.5708(17) 0.448(3) 0.140(12) Uani 1 1 d D U . . .
H64A H 0.1765 0.5746 0.3921 0.168 Uiso 1 1 calc R U . . .
H64B H 0.1804 0.5446 0.4707 0.168 Uiso 1 1 calc R U . . .
C65 C 0.1911(13) 0.6475(16) 0.445(3) 0.136(11) Uani 1 1 d D U . . .
H65A H 0.2056 0.6374 0.3952 0.163 Uiso 1 1 calc R U . . .
H65B H 0.2083 0.6693 0.4732 0.163 Uiso 1 1 calc R U . . .
C66 C 0.1511(13) 0.667(2) 0.423(3) 0.158(14) Uani 1 1 d D U . . .
H66A H 0.1374 0.6459 0.3864 0.189 Uiso 1 1 calc R U . . .
H66B H 0.1568 0.6938 0.3903 0.189 Uiso 1 1 calc R U . . .
C67 C 0.1170(10) 0.7220(14) 0.526(2) 0.106(11) Uani 1 1 d . . . . .
H67A H 0.1032 0.7184 0.5782 0.159 Uiso 1 1 calc R U . . .
H67B H 0.1013 0.7422 0.4914 0.159 Uiso 1 1 calc R U . . .
H67C H 0.1443 0.7341 0.5347 0.159 Uiso 1 1 calc R U . . .
C68 C 0.0660(10) 0.5582(12) 0.5331(17) 0.096(10) Uani 1 1 d . . . . .
H68A H 0.0805 0.538 0.5695 0.144 Uiso 1 1 calc R U . . .
H68B H 0.0499 0.5411 0.4942 0.144 Uiso 1 1 calc R U . . .
H68C H 0.0479 0.5772 0.5651 0.144 Uiso 1 1 calc R U . . .
C69 C 0.2207(9) 0.5927(11) 0.535(2) 0.095(10) Uani 1 1 d . . . . .
H69A H 0.2299 0.6128 0.5782 0.142 Uiso 1 1 calc R U . . .
H69B H 0.242 0.5902 0.4937 0.142 Uiso 1 1 calc R U . . .
H69C H 0.2153 0.5635 0.5586 0.142 Uiso 1 1 calc R U . . .
C71 C 0.1279(14) 0.8885(14) 0.752(3) 0.20(3) Uani 1 1 d D U . . .
H71A H 0.1454 0.8847 0.7039 0.246 Uiso 1 1 calc R U . A 1
H71B H 0.1143 0.9175 0.7477 0.246 Uiso 1 1 calc R U . A 1
C72 C 0.1541(19) 0.8888(19) 0.825(3) 0.19(3) Uani 1 1 d D U . B 1
H72A H 0.1537 0.9194 0.8467 0.229 Uiso 1 1 calc R U . B 1
H72B H 0.1822 0.8832 0.8066 0.229 Uiso 1 1 calc DR U . B 1
C73 C 0.1299(15) 0.8850(19) 0.970(4) 0.21(3) Uani 1 1 d D U . . .
H73A H 0.1485 0.8843 1.0178 0.25 Uiso 1 1 calc R U . . .
H73B H 0.1243 0.9161 0.9552 0.25 Uiso 1 1 calc R U . . .
C74 C 0.0914(14) 0.8596(14) 0.986(3) 0.17(2) Uani 1 1 d D U . . .
H74A H 0.072 0.881 1.0096 0.207 Uiso 1 1 calc R U . . .
H74B H 0.098 0.8383 1.0298 0.207 Uiso 1 1 calc R U . . .
C75 C 0.0417(13) 0.8594(16) 0.862(2) 0.16(2) Uani 1 1 d D U . . .
H75A H 0.0135 0.8482 0.8673 0.193 Uiso 1 1 calc R U . . .
H75B H 0.0414 0.8904 0.8818 0.193 Uiso 1 1 calc R U . . .
C76 C 0.0512(9) 0.8610(15) 0.774(2) 0.16(2) Uani 1 1 d D U . . .
H76A H 0.0429 0.8903 0.7529 0.188 Uiso 1 1 calc R U . . .
H76B H 0.0344 0.8385 0.7461 0.188 Uiso 1 1 calc R U . . .
C77 C 0.0977(10) 0.8260(14) 0.662(2) 0.17(2) Uani 1 1 d D U . . .
H77A H 0.1259 0.8178 0.6498 0.25 Uiso 1 1 calc R U . . .
H77B H 0.0874 0.8452 0.6185 0.25 Uiso 1 1 calc R U . . .
H77C H 0.081 0.7994 0.6651 0.25 Uiso 1 1 calc R U . . .
C78 C 0.1928(12) 0.8504(14) 0.922(3) 0.119(12) Uani 1 1 d . U . . .
H78A H 0.1943 0.8326 0.9717 0.179 Uiso 1 1 calc R U . . .
H78B H 0.2061 0.8789 0.9314 0.179 Uiso 1 1 calc R U . . .
H78C H 0.2067 0.8349 0.8778 0.179 Uiso 1 1 calc DR U . . .
C79 C 0.0439(9) 0.8018(11) 0.9680(19) 0.087(8) Uani 1 1 d . . . . .
H79A H 0.0459 0.7725 0.9428 0.13 Uiso 1 1 calc R U . . .
H79B H 0.0153 0.811 0.9692 0.13 Uiso 1 1 calc R U . . .
H79C H 0.0544 0.8004 1.0236 0.13 Uiso 1 1 calc R U . . .
C81 C 0.1285(12) 0.7059(12) 1.054(3) 0.129(16) Uani 1 1 d . . . . .
H81A H 0.1078 0.7294 1.0477 0.155 Uiso 1 1 calc R U . . .
H81B H 0.1478 0.7158 1.0968 0.155 Uiso 1 1 calc R U . . .
C82 C 0.1507(13) 0.7015(12) 0.978(2) 0.110(12) Uani 1 1 d . . . . .
H82A H 0.1759 0.719 0.9832 0.132 Uiso 1 1 calc R U . . .
H82B H 0.134 0.7156 0.9353 0.132 Uiso 1 1 calc R U . . .
C83 C 0.2005(11) 0.635(2) 0.979(3) 0.15(2) Uani 1 1 d . . . . .
H83A H 0.2154 0.6218 0.9329 0.184 Uiso 1 1 calc R U . . .
H83B H 0.2172 0.6602 0.9983 0.184 Uiso 1 1 calc R U . . .
C84 C 0.2006(10) 0.6044(12) 1.040(3) 0.125(15) Uani 1 1 d . . . . .
H84A H 0.2193 0.6151 1.0829 0.15 Uiso 1 1 calc DR U . . .
H84B H 0.2126 0.5769 1.0179 0.15 Uiso 1 1 calc DR U . . .
C85 C 0.1540(11) 0.6153(11) 1.1571(19) 0.101(9) Uani 1 1 d D U . . .
H85A H 0.1469 0.5928 1.1984 0.122 Uiso 1 1 calc DR U . . .
H85B H 0.1802 0.6286 1.1739 0.122 Uiso 1 1 calc DR U . . .
C86 C 0.1233(14) 0.6497(15) 1.161(2) 0.144(17) Uani 1 1 d D U . . .
H86A H 0.1004 0.639 1.1945 0.173 Uiso 1 1 calc R U . . .
H86B H 0.1352 0.6756 1.1885 0.173 Uiso 1 1 calc R U . . .
C87 C 0.0604(7) 0.6713(10) 1.098(2) 0.089(9) Uani 1 1 d . . . . .
H87A H 0.0463 0.6698 1.0456 0.134 Uiso 1 1 calc R U . . .
H87B H 0.0559 0.7003 1.1227 0.134 Uiso 1 1 calc R U . . .
H87C H 0.0499 0.6482 1.134 0.134 Uiso 1 1 calc R U . . .
C88 C 0.1641(8) 0.6559(9) 0.8597(14) 0.071(6) Uani 1 1 d . . . . .
H88A H 0.1611 0.626 0.8375 0.106 Uiso 1 1 calc R U . . .
H88B H 0.1901 0.6684 0.8419 0.106 Uiso 1 1 calc R U . . .
H88C H 0.1418 0.6745 0.8403 0.106 Uiso 1 1 calc R U . . .
C89 C 0.1636(9) 0.5441(8) 1.0933(18) 0.076(7) Uani 1 1 d . . . . .
H89A H 0.1916 0.5361 1.107 0.114 Uiso 1 1 calc DR U . . .
H89B H 0.1554 0.5287 1.0434 0.114 Uiso 1 1 calc R U . . .
H89C H 0.1455 0.5354 1.1378 0.114 Uiso 1 1 calc DR U . . .
C91 C 0.3516(14) 0.5190(14) 0.752(2) 0.124(13) Uani 1 1 d . U . . .
H91A H 0.3484 0.5008 0.7023 0.149 Uiso 1 1 calc R U . . .
H91B H 0.3807 0.5204 0.7668 0.149 Uiso 1 1 calc R U . . .
C92 C 0.3270(15) 0.5024(15) 0.818(2) 0.144(15) Uani 1 1 d D U . . .
H92A H 0.3385 0.4731 0.8322 0.172 Uiso 1 1 calc R U . . .
H92B H 0.2997 0.4966 0.7948 0.172 Uiso 1 1 calc R U . . .
C93 C 0.3573(11) 0.5372(10) 0.944(2) 0.104(10) Uani 1 1 d . U . . .
H93A H 0.3816 0.53 0.9114 0.124 Uiso 1 1 calc R U . . .
H93B H 0.3587 0.5202 0.9957 0.124 Uiso 1 1 calc R U . . .
C94 C 0.3560(9) 0.5865(12) 0.962(3) 0.111(12) Uani 1 1 d . U . . .
H94A H 0.3362 0.5917 1.0065 0.134 Uiso 1 1 calc R U . . .
H94B H 0.3831 0.5957 0.9824 0.134 Uiso 1 1 calc R U . . .
C95 C 0.3768(10) 0.6159(13) 0.833(3) 0.117(12) Uani 1 1 d . U . . .
H95A H 0.3991 0.5964 0.851 0.141 Uiso 1 1 calc R U . . .
H95B H 0.3876 0.6463 0.8298 0.141 Uiso 1 1 calc R U . . .
C96 C 0.3640(13) 0.6017(15) 0.748(3) 0.137(15) Uani 1 1 d . U . . .
H96A H 0.3533 0.6281 0.7193 0.164 Uiso 1 1 calc R U . . .
H96B H 0.3887 0.5921 0.7183 0.164 Uiso 1 1 calc R U . . .
C97 C 0.3092(14) 0.5655(11) 0.662(2) 0.116(12) Uani 1 1 d . U . . .
H97A H 0.3278 0.5616 0.6159 0.174 Uiso 1 1 calc R U . . .
H97B H 0.2944 0.5934 0.6558 0.174 Uiso 1 1 calc R U . . .
H97C H 0.2897 0.5409 0.6632 0.174 Uiso 1 1 calc R U . . .
C98 C 0.2868(10) 0.5016(12) 0.9541(19) 0.109(10) Uani 1 1 d D U . . .
H98A H 0.2594 0.5083 0.9338 0.164 Uiso 1 1 calc R U . . .
H98B H 0.2894 0.5122 1.0101 0.164 Uiso 1 1 calc R U . . .
H98C H 0.2913 0.4697 0.9526 0.164 Uiso 1 1 calc R U . . .
C99 C 0.3404(9) 0.6589(10) 0.919(2) 0.092(9) Uani 1 1 d . . . . .
H99A H 0.3273 0.6762 0.8758 0.139 Uiso 1 1 calc R U . . .
H99B H 0.3672 0.6714 0.9307 0.139 Uiso 1 1 calc R U . . .
H99C H 0.3236 0.6596 0.9678 0.139 Uiso 1 1 calc R U . . .
Cu4 Cu 0 0.5 0.74838(17) 0.0426(6) Uani 1 2 d S T P . .
Cu3 Cu 0.10168(7) 0.37540(9) 0.99167(15) 0.0528(6) Uani 1 1 d . . . . .
Cu6 Cu 0.11968(8) 0.34960(10) 0.58006(17) 0.0611(6) Uani 1 1 d . . . . .
Cu2 Cu 0.13488(7) 0.62875(9) 0.57697(15) 0.0510(6) Uani 0.75 1 d . . P . .
Co2 Co 0.13488(7) 0.62875(9) 0.57697(15) 0.0510(6) Uani 0.25 1 d . . P . .
Cu5 Cu 0.11492(9) 0.80596(10) 0.8481(2) 0.0718(8) Uani 1 1 d . . . . .
Cu1 Cu 0.11344(7) 0.60879(9) 0.99451(15) 0.0494(5) Uani 0.75 1 d . . P . .
Co1 Co 0.11344(7) 0.60879(9) 0.99451(15) 0.0494(5) Uani 0.25 1 d . . P . .
Cu7 Cu 0.29343(8) 0.58259(10) 0.8453(2) 0.0747(8) Uani 1 1 d . . . . .
N1 N 0.0579(6) 0.4315(7) 1.0571(12) 0.067(5) Uani 1 1 d . . . . .
N2 N 0.0667(8) 0.5632(9) 1.0586(15) 0.084(7) Uani 1 1 d . . . . .
N3 N 0.0892(10) 0.4949(7) 1.2681(14) 0.093(8) Uani 1 1 d . . . . .
N4 N -0.0020(10) 0.4011(9) 1.2648(14) 0.100(8) Uani 1 1 d . . . . .
N5 N 0.0602(4) 0.4947(5) 0.7385(10) 0.053(4) Uani 1 1 d . U . . .
N6 N 0.1220(5) 0.4209(7) 0.9123(11) 0.058(4) Uani 1 1 d . . . . .
N7 N 0.1402(6) 0.3970(6) 0.6563(11) 0.063(5) Uani 1 1 d . . . . .
N8 N 0.2382(5) 0.4166(8) 0.8356(16) 0.083(7) Uani 1 1 d . . . . .
N9 N 0.2277(7) 0.4813(8) 0.6102(15) 0.090(7) Uani 1 1 d . U . . .
N10 N 0.1468(5) 0.5765(6) 0.6508(10) 0.055(4) Uani 1 1 d . . . . .
N11 N 0.2406(5) 0.5512(6) 0.8231(11) 0.056(4) Uani 1 1 d . . . . .
N12 N 0.1297(5) 0.5589(6) 0.9130(11) 0.055(4) Uani 1 1 d . U . . .
N13 N 0.1791(6) 0.6723(6) 0.6438(11) 0.060(4) Uani 1 1 d . . . . .
N14 N 0.2725(5) 0.6396(7) 0.8006(14) 0.068(5) Uani 1 1 d . . . . .
N15 N 0.2942(9) 0.6934(9) 0.561(2) 0.110(10) Uani 1 1 d . . . . .
N16 N 0.2134(11) 0.7930(13) 0.557(2) 0.133(13) Uani 1 1 d . . . . .
N17 N 0.3542(5) 0.7414(7) 0.7496(13) 0.071(5) Uani 1 1 d . U . . .
N18 N 0.2699(7) 0.8480(8) 0.7430(17) 0.087(7) Uani 1 1 d . . . . .
N19 N 0.2616(8) 0.7471(8) 0.9262(18) 0.093(7) Uani 1 1 d . . . . .
N20 N 0.1653(5) 0.7784(7) 0.8013(14) 0.069(5) Uani 1 1 d . . . . .
N21 N 0.0705(6) 0.6323(6) 0.9164(13) 0.065(5) Uani 1 1 d . . . . .
N22 N 0.0575(6) 0.3592(6) 0.9163(11) 0.057(4) Uani 1 1 d . . . . .
N23 N 0.0036(4) 0.5663(5) 0.7402(10) 0.049(3) Uani 1 1 d . U . . .
N24 N 0.0747(5) 0.3344(5) 0.6590(10) 0.050(4) Uani 1 1 d . . . . .
N25 N 0.0131(8) 0.7481(7) 0.6160(14) 0.083(7) Uani 1 1 d . . . . .
N26 N 0.0877(5) 0.6473(6) 0.6493(10) 0.050(4) Uani 1 1 d . . . . .
N27 N 0.0808(5) 0.7535(6) 0.8260(13) 0.062(4) Uani 1 1 d . . . . .
N28 N -0.0436(6) 0.7644(7) 0.8436(18) 0.085(7) Uani 1 1 d . . . . .
N41 N 0.1466(7) 0.3185(7) 0.9432(15) 0.079(6) Uani 1 1 d . . . . .
N42 N 0.0843(5) 0.3242(7) 1.0778(12) 0.063(4) Uani 1 1 d D . . . .
N43 N 0.1494(6) 0.3860(8) 1.0776(14) 0.074(6) Uani 1 1 d . . . . .
N51 N 0.0820(7) 0.3926(8) 0.4980(15) 0.083(6) Uani 1 1 d D . . . .
N52 N 0.1012(9) 0.2973(8) 0.5007(15) 0.086(7) Uani 1 1 d . . . . .
N53 N 0.1665(7) 0.3600(8) 0.4921(16) 0.083(6) Uani 1 1 d . . . . .
N61 N 0.1202(9) 0.6803(11) 0.4870(16) 0.099(6) Uani 1 1 d D U . . .
N62 N 0.0943(8) 0.5846(10) 0.4909(15) 0.094(6) Uani 1 1 d D U . . .
N63 N 0.1818(9) 0.6107(11) 0.4967(17) 0.102(7) Uani 1 1 d . U . . .
N71 N 0.0959(8) 0.8532(8) 0.751(2) 0.121(12) Uani 1 1 d D . . . .
N72 N 0.1467(8) 0.8582(10) 0.898(3) 0.144(17) Uani 1 1 d D . . . .
N73 N 0.0675(7) 0.8334(9) 0.9213(17) 0.096(8) Uani 1 1 d D . . . .
N81 N 0.1072(7) 0.6640(7) 1.0843(12) 0.073(6) Uani 1 1 d . . . . .
N82 N 0.1632(6) 0.6540(8) 0.9456(12) 0.071(5) Uani 1 1 d . . . . .
N83 N 0.1608(8) 0.5922(7) 1.0806(13) 0.077(6) Uani 1 1 d . . . . .
N91 N 0.3333(7) 0.5662(10) 0.740(2) 0.103(9) Uani 1 1 d . . . . .
N92 N 0.3194(8) 0.5255(9) 0.8987(19) 0.103(8) Uani 1 1 d D . . . .
N93 N 0.3449(7) 0.6147(9) 0.8924(19) 0.094(8) Uani 1 1 d . . . . .
O1 O 0 0.5 0.8908(17) 0.120(12) Uani 1 2 d S T P . .
W1 W 0 0.5 1.16520(7) 0.0655(4) Uani 1 2 d S T P . .
W2 W 0.16212(2) 0.48730(3) 0.76749(5) 0.0506(2) Uani 1 1 d . . . . .
W3 W 0.25215(3) 0.74023(3) 0.72242(6) 0.0620(3) Uani 1 1 d . . . . .
W4 W 0.00993(2) 0.67633(3) 0.77086(5) 0.0487(2) Uani 1 1 d . . . . .
C29 C 0.5525(12) 0.5408(13) 0.881(4) 0.145(18) Uani 1 1 d D U . . .
C30 C 0.4758(19) 0.5400(19) 0.823(2) 0.17(2) Uani 1 1 d D U . . .
C31 C 0.4740(16) 0.5647(13) 0.964(5) 0.22(3) Uani 1 1 d D U . . .
C32 C 0.4625(5) 0.4911(17) 1.0326(16) 0.182(19) Uani 1 1 d D U . . .
N29 N 0.5791(12) 0.5636(12) 0.855(3) 0.160(15) Uani 1 1 d D U . . .
N30 N 0.456(2) 0.553(2) 0.770(3) 0.25(3) Uani 1 1 d D U . . .
N31 N 0.4652(10) 0.6022(10) 0.977(3) 0.161(16) Uani 1 1 d D U . . .
N32 N 0.4347(10) 0.4883(10) 1.0770(19) 0.142(13) Uani 1 1 d D U . . .
W5 W 0.5 0.5 0.9232(2) 0.1271(9) Uani 1 2 d DS T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.19(3) . ?
C1 W1 2.08(3) . ?
C2 N2 1.18(4) . ?
C2 W1 2.15(3) . ?
C3 N3 1.13(3) . ?
C3 W1 2.192(19) . ?
C4 N4 1.15(3) . ?
C4 W1 2.20(2) . ?
C5 N5 1.08(2) . ?
C5 W2 2.247(19) . ?
C6 N6 1.17(3) . ?
C6 W2 2.15(2) . ?
C7 N7 1.05(3) . ?
C7 W2 2.252(19) . ?
C8 N8 1.24(3) . ?
C8 W2 2.17(3) . ?
C9 N9 1.09(3) . ?
C9 W2 2.22(2) . ?
C10 N10 1.08(2) . ?
C10 W2 2.210(18) . ?
C11 N11 1.14(3) . ?
C11 W2 2.15(2) . ?
C12 N12 1.19(3) . ?
C12 W2 2.145(18) . ?
C13 N13 1.27(3) . ?
C13 W3 2.08(3) . ?
C14 N14 1.18(3) . ?
C14 W3 2.13(3) . ?
C15 N15 1.10(3) . ?
C15 W3 2.15(2) . ?
C16 N16 1.19(4) . ?
C16 W3 2.14(3) . ?
C17 N17 1.09(3) . ?
C17 W3 2.23(2) . ?
C18 N18 1.05(3) . ?
C18 W3 2.21(2) . ?
C19 N19 1.23(3) . ?
C19 W3 2.08(2) . ?
C20 N20 1.15(3) . ?
C20 W3 2.13(2) . ?
C21 N21 1.18(3) . ?
C21 W4 2.14(2) . ?
C22 N22 1.21(3) . ?
C22 W4 2.158(18) 2_565 ?
C23 N23 1.07(2) . ?
C23 W4 2.24(2) . ?
C24 N24 1.08(2) . ?
C24 W4 2.213(16) 2_565 ?
C25 N25 1.07(3) . ?
C25 W4 2.218(17) . ?
C26 N26 1.07(2) . ?
C26 W4 2.225(16) . ?
C27 N27 1.20(3) . ?
C27 W4 2.15(3) . ?
C28 N28 1.20(3) . ?
C28 W4 2.14(2) . ?
C41 N41 1.41(4) . ?
C41 C42 1.43(2) . ?
C42 N42 1.46(4) . ?
C43 N42 1.42(2) . ?
C43 C44 1.58(5) . ?
C44 N43 1.42(4) . ?
C45 N43 1.45(3) . ?
C45 C46 1.46(2) . ?
C46 N41 1.51(4) . ?
C47 N41 1.36(4) . ?
C48 N42 1.39(3) . ?
C49 N43 1.53(4) . ?
C51 C52 1.48(2) . ?
C51 N51 1.50(2) . ?
C52 N52 1.54(4) . ?
C53 N52 1.39(4) . ?
C53 C54 1.49(5) . ?
C54 N53 1.52(4) . ?
C55 N53 1.44(5) . ?
C55 C56 1.60(6) . ?
C56 N51 1.46(2) . ?
C57 N51 1.42(4) . ?
C58 N52 1.37(4) . ?
C59 N53 1.39(4) . ?
C61 N61 1.40(4) . ?
C61 C62 1.52(3) . ?
C62 N62 1.46(5) . ?
C63 N62 1.44(2) . ?
C63 C64 1.46(3) . ?
C64 N63 1.51(5) . ?
C65 N63 1.41(5) . ?
C65 C66 1.46(3) . ?
C66 N61 1.49(2) . ?
C67 N61 1.39(5) . ?
C68 N62 1.38(4) . ?
C69 N63 1.50(4) . ?
C71 C72 1.45(3) . ?
C71 N71 1.47(2) . ?
C72 N72 1.51(3) . ?
C73 C74 1.47(3) . ?
C73 N72 1.51(3) . ?
C74 N73 1.51(2) . ?
C75 C76 1.46(3) . ?
C75 N73 1.48(2) . ?
C76 N71 1.50(2) . ?
C77 N71 1.65(4) . ?
C78 N72 1.55(4) . ?
C79 N73 1.42(4) . ?
C81 C82 1.43(5) . ?
C81 N81 1.50(4) . ?
C82 N82 1.56(4) . ?
C83 C84 1.34(5) . ?
C83 N82 1.43(4) . ?
C84 N83 1.48(4) . ?
C85 C86 1.42(2) . ?
C85 N83 1.43(4) . ?
C86 N81 1.40(4) . ?
C87 N81 1.54(3) . ?
C88 N82 1.39(3) . ?
C89 N83 1.45(3) . ?
C91 C92 1.42(5) . ?
C91 N91 1.53(5) . ?
C92 N92 1.49(3) . ?
C93 N92 1.47(4) . ?
C93 C94 1.49(5) . ?
C94 N93 1.45(4) . ?
C95 N93 1.41(5) . ?
C95 C96 1.49(6) . ?
C96 N91 1.45(5) . ?
C97 N91 1.48(5) . ?
C98 N92 1.55(2) . ?
C99 N93 1.38(4) . ?
Cu4 N5 1.951(15) . ?
Cu4 N5 1.951(15) 2_565 ?
Cu4 N23 1.975(16) 2_565 ?
Cu4 N23 1.975(16) . ?
Cu4 O1 2.30(3) . ?
Cu3 N22 1.93(2) . ?
Cu3 N6 1.971(18) . ?
Cu3 N43 2.094(18) . ?
Cu3 N42 2.132(19) . ?
Cu3 N41 2.36(2) . ?
Cu3 N1 2.42(2) . ?
Cu6 N24 1.979(16) . ?
Cu6 N7 1.981(19) . ?
Cu6 N53 2.09(2) . ?
Cu6 N52 2.10(3) . ?
Cu6 N51 2.20(2) . ?
Cu2 N10 1.993(18) . ?
Cu2 N26 1.993(16) . ?
Cu2 N63 2.06(3) . ?
Cu2 N61 2.16(3) . ?
Cu2 N13 2.21(2) . ?
Cu2 N62 2.31(2) . ?
Cu5 N27 1.939(19) . ?
Cu5 N20 1.967(19) . ?
Cu5 N72 2.03(3) . ?
Cu5 N73 2.09(2) . ?
Cu5 N71 2.19(4) . ?
Cu1 N21 2.00(2) . ?
Cu1 N12 2.049(19) . ?
Cu1 N83 2.12(2) . ?
Cu1 N81 2.195(18) . ?
Cu1 N82 2.23(2) . ?
Cu1 N2 2.27(3) . ?
Cu7 N14 1.96(2) . ?
Cu7 N11 1.972(18) . ?
Cu7 N93 2.06(3) . ?
Cu7 N92 2.08(3) . ?
Cu7 N91 2.18(3) . ?
W1 C1 2.08(3) 2_565 ?
W1 C2 2.15(3) 2_565 ?
W1 C3 2.19(2) 2_565 ?
W1 C4 2.20(2) 2_565 ?
W4 C22 2.158(18) 2_565 ?
W4 C24 2.213(16) 2_565 ?
C29 N29 1.17(2) . ?
C29 W5 2.19(2) . ?
C30 N30 1.13(3) . ?
C30 W5 2.156(19) . ?
C31 N31 1.17(2) . ?
C31 W5 2.19(2) . ?
C32 N32 1.15(2) . ?
C32 W5 2.15(2) . ?
W5 C32 2.15(2) 2_665 ?
W5 C30 2.156(19) 2_665 ?
W5 C29 2.19(2) 2_665 ?
W5 C31 2.19(2) 2_665 ?

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 C1 W1 175(2) . . ?
N2 C2 W1 178(2) . . ?
N3 C3 W1 173(2) . . ?
N4 C4 W1 173(3) . . ?
N5 C5 W2 178.2(17) . . ?
N6 C6 W2 176(2) . . ?
N7 C7 W2 173.9(19) . . ?
N8 C8 W2 178(2) . . ?
N9 C9 W2 173(3) . . ?
N10 C10 W2 171.5(17) . . ?
N11 C11 W2 179(2) . . ?
N12 C12 W2 176.5(17) . . ?
N13 C13 W3 174(2) . . ?
N14 C14 W3 174(2) . . ?
N15 C15 W3 177(3) . . ?
N16 C16 W3 176(3) . . ?
N17 C17 W3 174(2) . . ?
N18 C18 W3 179(3) . . ?
N19 C19 W3 177(2) . . ?
N20 C20 W3 172.7(18) . . ?
N21 C21 W4 177.8(17) . . ?
N22 C22 W4 175.6(15) . 2_565 ?
N23 C23 W4 180(2) . . ?
N24 C24 W4 170.4(16) . 2_565 ?
N25 C25 W4 177(3) . . ?
N26 C26 W4 176.0(16) . . ?
N27 C27 W4 175(2) . . ?
N28 C28 W4 178(2) . . ?
N41 C41 C42 121(3) . . ?
C41 C42 N42 119(3) . . ?
N42 C43 C44 117(2) . . ?
N43 C44 C43 106(3) . . ?
N43 C45 C46 117(2) . . ?
C45 C46 N41 120(2) . . ?
C52 C51 N51 111(3) . . ?
C51 C52 N52 120(3) . . ?
N52 C53 C54 112(3) . . ?
C53 C54 N53 112(2) . . ?
N53 C55 C56 124(3) . . ?
N51 C56 C55 106(3) . . ?
N61 C61 C62 123(4) . . ?
N62 C62 C61 117(3) . . ?
N62 C63 C64 116(3) . . ?
C63 C64 N63 124(4) . . ?
N63 C65 C66 105(4) . . ?
C65 C66 N61 122(4) . . ?
C72 C71 N71 115(4) . . ?
C71 C72 N72 123(5) . . ?
C74 C73 N72 99(4) . . ?
C73 C74 N73 125(4) . . ?
C76 C75 N73 122(4) . . ?
C75 C76 N71 116(3) . . ?
C82 C81 N81 115(3) . . ?
C81 C82 N82 120(3) . . ?
C84 C83 N82 123(3) . . ?
C83 C84 N83 119(3) . . ?
C86 C85 N83 119(3) . . ?
N81 C86 C85 116(3) . . ?
C92 C91 N91 101(3) . . ?
C91 C92 N92 126(4) . . ?
N92 C93 C94 108(3) . . ?
N93 C94 C93 115(3) . . ?
N93 C95 C96 115(3) . . ?
N91 C96 C95 118(4) . . ?
N5 Cu4 N5 170.6(10) . 2_565 ?
N5 Cu4 N23 88.4(6) . 2_565 ?
N5 Cu4 N23 91.0(6) 2_565 2_565 ?
N5 Cu4 N23 91.0(6) . . ?
N5 Cu4 N23 88.4(6) 2_565 . ?
N23 Cu4 N23 172.4(9) 2_565 . ?
N5 Cu4 O1 94.7(5) . . ?
N5 Cu4 O1 94.7(5) 2_565 . ?
N23 Cu4 O1 93.8(5) 2_565 . ?
N23 Cu4 O1 93.8(5) . . ?
N22 Cu3 N6 90.4(7) . . ?
N22 Cu3 N43 174.1(8) . . ?
N6 Cu3 N43 94.7(8) . . ?
N22 Cu3 N42 92.3(7) . . ?
N6 Cu3 N42 175.7(7) . . ?
N43 Cu3 N42 82.5(8) . . ?
N22 Cu3 N41 93.8(8) . . ?
N6 Cu3 N41 94.1(8) . . ?
N43 Cu3 N41 82.9(9) . . ?
N42 Cu3 N41 82.3(8) . . ?
N22 Cu3 N1 90.9(6) . . ?
N6 Cu3 N1 90.3(7) . . ?
N43 Cu3 N1 92.1(8) . . ?
N42 Cu3 N1 93.1(7) . . ?
N41 Cu3 N1 173.6(8) . . ?
N24 Cu6 N7 90.4(7) . . ?
N24 Cu6 N53 174.9(8) . . ?
N7 Cu6 N53 94.4(9) . . ?
N24 Cu6 N52 90.9(8) . . ?
N7 Cu6 N52 176.6(10) . . ?
N53 Cu6 N52 84.3(9) . . ?
N24 Cu6 N51 96.6(8) . . ?
N7 Cu6 N51 98.4(8) . . ?
N53 Cu6 N51 84.5(9) . . ?
N52 Cu6 N51 84.6(9) . . ?
N10 Cu2 N26 90.7(7) . . ?
N10 Cu2 N63 91.9(11) . . ?
N26 Cu2 N63 176.9(10) . . ?
N10 Cu2 N61 174.0(9) . . ?
N26 Cu2 N61 91.7(9) . . ?
N63 Cu2 N61 85.6(12) . . ?
N10 Cu2 N13 92.3(7) . . ?
N26 Cu2 N13 92.5(6) . . ?
N63 Cu2 N13 89.2(10) . . ?
N61 Cu2 N13 93.1(9) . . ?
N10 Cu2 N62 91.5(9) . . ?
N26 Cu2 N62 94.4(8) . . ?
N63 Cu2 N62 83.7(11) . . ?
N61 Cu2 N62 82.8(10) . . ?
N13 Cu2 N62 172.0(7) . . ?
N27 Cu5 N20 93.7(7) . . ?
N27 Cu5 N72 166.9(14) . . ?
N20 Cu5 N72 93.1(10) . . ?
N27 Cu5 N73 90.1(9) . . ?
N20 Cu5 N73 168.3(10) . . ?
N72 Cu5 N73 81.1(11) . . ?
N27 Cu5 N71 103.0(9) . . ?
N20 Cu5 N71 102.9(10) . . ?
N72 Cu5 N71 86.4(13) . . ?
N73 Cu5 N71 87.1(11) . . ?
N21 Cu1 N12 91.5(8) . . ?
N21 Cu1 N83 172.9(8) . . ?
N12 Cu1 N83 93.9(8) . . ?
N21 Cu1 N81 95.3(8) . . ?
N12 Cu1 N81 170.4(8) . . ?
N83 Cu1 N81 78.9(8) . . ?
N21 Cu1 N82 93.7(7) . . ?
N12 Cu1 N82 91.3(7) . . ?
N83 Cu1 N82 81.6(8) . . ?
N81 Cu1 N82 81.4(9) . . ?
N21 Cu1 N2 92.1(8) . . ?
N12 Cu1 N2 91.8(7) . . ?
N83 Cu1 N2 92.3(9) . . ?
N81 Cu1 N2 94.8(9) . . ?
N82 Cu1 N2 173.4(8) . . ?
N14 Cu7 N11 92.5(7) . . ?
N14 Cu7 N93 90.8(9) . . ?
N11 Cu7 N93 168.7(10) . . ?
N14 Cu7 N92 174.9(10) . . ?
N11 Cu7 N92 92.2(8) . . ?
N93 Cu7 N92 84.3(10) . . ?
N14 Cu7 N91 96.3(10) . . ?
N11 Cu7 N91 105.1(8) . . ?
N93 Cu7 N91 85.2(11) . . ?
N92 Cu7 N91 84.5(11) . . ?
C1 N1 Cu3 174.0(19) . . ?
C2 N2 Cu1 175(2) . . ?
C5 N5 Cu4 166.2(17) . . ?
C6 N6 Cu3 175.5(19) . . ?
C7 N7 Cu6 169(2) . . ?
C10 N10 Cu2 173.5(17) . . ?
C11 N11 Cu7 170.3(16) . . ?
C12 N12 Cu1 174.7(15) . . ?
C13 N13 Cu2 169.5(17) . . ?
C14 N14 Cu7 171.6(18) . . ?
C20 N20 Cu5 178(2) . . ?
C21 N21 Cu1 173.2(17) . . ?
C22 N22 Cu3 174.9(16) . . ?
C23 N23 Cu4 167.7(17) . . ?
C24 N24 Cu6 166.4(16) . . ?
C26 N26 Cu2 176.2(17) . . ?
C27 N27 Cu5 172.2(18) . . ?
C47 N41 C41 117(3) . . ?
C47 N41 C46 112(2) . . ?
C41 N41 C46 110(2) . . ?
C47 N41 Cu3 116.0(19) . . ?
C41 N41 Cu3 102.2(17) . . ?
C46 N41 Cu3 97.9(15) . . ?
C48 N42 C43 118(2) . . ?
C48 N42 C42 108(2) . . ?
C43 N42 C42 110(2) . . ?
C48 N42 Cu3 108.8(17) . . ?
C43 N42 Cu3 107.0(16) . . ?
C42 N42 Cu3 104.9(16) . . ?
C44 N43 C45 117(3) . . ?
C44 N43 C49 99(3) . . ?
C45 N43 C49 112(2) . . ?
C44 N43 Cu3 107.3(15) . . ?
C45 N43 Cu3 111.9(17) . . ?
C49 N43 Cu3 108.5(18) . . ?
C57 N51 C56 105(3) . . ?
C57 N51 C51 110(2) . . ?
C56 N51 C51 107(3) . . ?
C57 N51 Cu6 115.2(19) . . ?
C56 N51 Cu6 110(2) . . ?
C51 N51 Cu6 109.3(18) . . ?
C58 N52 C53 118(3) . . ?
C58 N52 C52 107(3) . . ?
C53 N52 C52 105(3) . . ?
C58 N52 Cu6 112.3(19) . . ?
C53 N52 Cu6 110(2) . . ?
C52 N52 Cu6 102.8(19) . . ?
C59 N53 C55 111(3) . . ?
C59 N53 C54 110(2) . . ?
C55 N53 C54 111(3) . . ?
C59 N53 Cu6 118(2) . . ?
C55 N53 Cu6 107(2) . . ?
C54 N53 Cu6 100.8(16) . . ?
C67 N61 C61 111(3) . . ?
C67 N61 C66 127(4) . . ?
C61 N61 C66 105(3) . . ?
C67 N61 Cu2 110(2) . . ?
C61 N61 Cu2 104(2) . . ?
C66 N61 Cu2 98(3) . . ?
C68 N62 C63 113(3) . . ?
C68 N62 C62 104(3) . . ?
C63 N62 C62 117(4) . . ?
C68 N62 Cu2 113.4(17) . . ?
C63 N62 Cu2 106(2) . . ?
C62 N62 Cu2 103(2) . . ?
C65 N63 C69 110(3) . . ?
C65 N63 C64 112(4) . . ?
C69 N63 C64 102(3) . . ?
C65 N63 Cu2 109(3) . . ?
C69 N63 Cu2 116.5(19) . . ?
C64 N63 Cu2 107(2) . . ?
C71 N71 C76 124(2) . . ?
C71 N71 C77 109(3) . . ?
C76 N71 C77 109(2) . . ?
C71 N71 Cu5 105(3) . . ?
C76 N71 Cu5 101(2) . . ?
C77 N71 Cu5 108(2) . . ?
C72 N72 C73 110(4) . . ?
C72 N72 C78 98(3) . . ?
C73 N72 C78 103(3) . . ?
C72 N72 Cu5 103(3) . . ?
C73 N72 Cu5 122(3) . . ?
C78 N72 Cu5 118(2) . . ?
C79 N73 C75 113(3) . . ?
C79 N73 C74 104(3) . . ?
C75 N73 C74 117(3) . . ?
C79 N73 Cu5 116(2) . . ?
C75 N73 Cu5 104(2) . . ?
C74 N73 Cu5 103(2) . . ?
C86 N81 C81 111(3) . . ?
C86 N81 C87 106(3) . . ?
C81 N81 C87 112(2) . . ?
C86 N81 Cu1 108.7(18) . . ?
C81 N81 Cu1 111(2) . . ?
C87 N81 Cu1 106.8(17) . . ?
C88 N82 C83 112(3) . . ?
C88 N82 C82 108(2) . . ?
C83 N82 C82 116(4) . . ?
C88 N82 Cu1 113.1(17) . . ?
C83 N82 Cu1 103(2) . . ?
C82 N82 Cu1 103.7(16) . . ?
C85 N83 C89 111(2) . . ?
C85 N83 C84 113(2) . . ?
C89 N83 C84 104(2) . . ?
C85 N83 Cu1 110.1(18) . . ?
C89 N83 Cu1 111.4(17) . . ?
C84 N83 Cu1 106.1(19) . . ?
C96 N91 C97 116(3) . . ?
C96 N91 C91 113(3) . . ?
C97 N91 C91 107(3) . . ?
C96 N91 Cu7 100(3) . . ?
C97 N91 Cu7 111(2) . . ?
C91 N91 Cu7 110(2) . . ?
C93 N92 C92 114(3) . . ?
C93 N92 C98 113(3) . . ?
C92 N92 C98 114(3) . . ?
C93 N92 Cu7 110.5(19) . . ?
C92 N92 Cu7 95(2) . . ?
C98 N92 Cu7 110(2) . . ?
C99 N93 C95 105(3) . . ?
C99 N93 C94 110(3) . . ?
C95 N93 C94 112(3) . . ?
C99 N93 Cu7 117.9(18) . . ?
C95 N93 Cu7 110(3) . . ?
C94 N93 Cu7 102.6(18) . . ?
C1 W1 C1 114.7(12) . 2_565 ?
C1 W1 C2 75.8(9) . 2_565 ?
C1 W1 C2 71.9(10) 2_565 2_565 ?
C1 W1 C2 71.9(10) . . ?
C1 W1 C2 75.8(9) 2_565 . ?
C2 W1 C2 117.9(13) 2_565 . ?
C1 W1 C3 143.1(12) . 2_565 ?
C1 W1 C3 76.6(10) 2_565 2_565 ?
C2 W1 C3 75.1(10) 2_565 2_565 ?
C2 W1 C3 143.2(11) . 2_565 ?
C1 W1 C3 76.6(10) . . ?
C1 W1 C3 143.1(12) 2_565 . ?
C2 W1 C3 143.2(11) 2_565 . ?
C2 W1 C3 75.1(10) . . ?
C3 W1 C3 116.5(14) 2_565 . ?
C1 W1 C4 77.6(10) . . ?
C1 W1 C4 140.2(12) 2_565 . ?
C2 W1 C4 75.5(11) 2_565 . ?
C2 W1 C4 141.3(10) . . ?
C3 W1 C4 73.5(11) 2_565 . ?
C3 W1 C4 75.1(12) . . ?
C1 W1 C4 140.2(12) . 2_565 ?
C1 W1 C4 77.6(10) 2_565 2_565 ?
C2 W1 C4 141.3(10) 2_565 2_565 ?
C2 W1 C4 75.5(11) . 2_565 ?
C3 W1 C4 75.1(12) 2_565 2_565 ?
C3 W1 C4 73.5(11) . 2_565 ?
C4 W1 C4 118.2(14) . 2_565 ?
C12 W2 C6 73.7(8) . . ?
C12 W2 C11 71.5(7) . . ?
C6 W2 C11 116.2(8) . . ?
C12 W2 C8 112.6(8) . . ?
C6 W2 C8 72.4(8) . . ?
C11 W2 C8 74.2(8) . . ?
C12 W2 C10 79.6(7) . . ?
C6 W2 C10 142.0(7) . . ?
C11 W2 C10 78.9(6) . . ?
C8 W2 C10 144.3(7) . . ?
C12 W2 C9 140.8(9) . . ?
C6 W2 C9 142.4(10) . . ?
C11 W2 C9 76.0(9) . . ?
C8 W2 C9 78.0(9) . . ?
C10 W2 C9 73.1(9) . . ?
C12 W2 C5 75.6(6) . . ?
C6 W2 C5 75.0(7) . . ?
C11 W2 C5 139.6(7) . . ?
C8 W2 C5 141.9(7) . . ?
C10 W2 C5 72.5(6) . . ?
C9 W2 C5 120.3(8) . . ?
C12 W2 C7 144.2(7) . . ?
C6 W2 C7 79.0(8) . . ?
C11 W2 C7 142.9(7) . . ?
C8 W2 C7 79.6(8) . . ?
C10 W2 C7 110.6(7) . . ?
C9 W2 C7 73.3(9) . . ?
C5 W2 C7 75.3(6) . . ?
C13 W3 C19 121.3(8) . . ?
C13 W3 C14 73.2(9) . . ?
C19 W3 C14 72.4(9) . . ?
C13 W3 C20 75.3(9) . . ?
C19 W3 C20 72.7(9) . . ?
C14 W3 C20 108.5(9) . . ?
C13 W3 C16 74.3(9) . . ?
C19 W3 C16 142.2(10) . . ?
C14 W3 C16 142.7(10) . . ?
C20 W3 C16 79.9(11) . . ?
C13 W3 C15 71.2(10) . . ?
C19 W3 C15 142.1(9) . . ?
C14 W3 C15 79.1(10) . . ?
C20 W3 C15 141.6(9) . . ?
C16 W3 C15 73.6(11) . . ?
C13 W3 C18 139.1(9) . . ?
C19 W3 C18 79.5(10) . . ?
C14 W3 C18 146.3(10) . . ?
C20 W3 C18 79.3(8) . . ?
C16 W3 C18 70.1(11) . . ?
C15 W3 C18 115.6(10) . . ?
C13 W3 C17 137.8(9) . . ?
C19 W3 C17 77.4(8) . . ?
C14 W3 C17 78.8(7) . . ?
C20 W3 C17 144.8(9) . . ?
C16 W3 C17 115.6(9) . . ?
C15 W3 C17 73.0(9) . . ?
C18 W3 C17 77.3(8) . . ?
C28 W4 C21 112.0(8) . . ?
C28 W4 C27 75.8(9) . . ?
C21 W4 C27 70.9(8) . . ?
C28 W4 C22 72.5(7) . 2_565 ?
C21 W4 C22 74.4(7) . 2_565 ?
C27 W4 C22 118.5(8) . 2_565 ?
C28 W4 C24 81.7(7) . 2_565 ?
C21 W4 C24 143.0(7) . 2_565 ?
C27 W4 C24 145.4(8) . 2_565 ?
C22 W4 C24 77.8(7) 2_565 2_565 ?
C28 W4 C25 75.6(9) . . ?
C21 W4 C25 141.5(9) . . ?
C27 W4 C25 75.1(9) . . ?
C22 W4 C25 139.9(9) 2_565 . ?
C24 W4 C25 74.1(8) 2_565 . ?
C28 W4 C26 144.3(7) . . ?
C21 W4 C26 81.8(7) . . ?
C27 W4 C26 78.5(8) . . ?
C22 W4 C26 142.6(6) 2_565 . ?
C24 W4 C26 107.5(7) 2_565 . ?
C25 W4 C26 74.2(8) . . ?
C28 W4 C23 142.6(7) . . ?
C21 W4 C23 75.2(7) . . ?
C27 W4 C23 137.3(8) . . ?
C22 W4 C23 74.7(6) 2_565 . ?
C24 W4 C23 74.3(6) 2_565 . ?
C25 W4 C23 122.7(8) . . ?
C26 W4 C23 71.6(6) . . ?
N29 C29 W5 176(6) . . ?
N30 C30 W5 163(8) . . ?
N31 C31 W5 169(6) . . ?
N32 C32 W5 163(3) . . ?
C32 W5 C32 70.1(12) 2_665 . ?
C32 W5 C30 139(2) 2_665 . ?
C32 W5 C30 118.7(19) . . ?
C32 W5 C30 118.7(19) 2_665 2_665 ?
C32 W5 C30 139(2) . 2_665 ?
C30 W5 C30 82(3) . 2_665 ?
C32 W5 C29 75.6(18) 2_665 . ?
C32 W5 C29 139.1(17) . . ?
C30 W5 C29 75(2) . . ?
C30 W5 C29 78(2) 2_665 . ?
C32 W5 C29 139.1(17) 2_665 2_665 ?
C32 W5 C29 75.6(18) . 2_665 ?
C30 W5 C29 78(2) . 2_665 ?
C30 W5 C29 75(2) 2_665 2_665 ?
C29 W5 C29 144(3) . 2_665 ?
C32 W5 C31 70(2) 2_665 2_665 ?
C32 W5 C31 82(3) . 2_665 ?
C30 W5 C31 148(3) . 2_665 ?
C30 W5 C31 67(3) 2_665 2_665 ?
C29 W5 C31 106(2) . 2_665 ?
C29 W5 C31 84.4(19) 2_665 2_665 ?
C32 W5 C31 82(3) 2_665 . ?
C32 W5 C31 70(2) . . ?
C30 W5 C31 67(3) . . ?
C30 W5 C31 148(3) 2_665 . ?
C29 W5 C31 84.4(19) . . ?
C29 W5 C31 106(2) 2_665 . ?
C31 W5 C31 145(5) 2_665 . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
_refine_special_details          SQUEEZE
