# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_ull2374
_database_code_depnum_ccdc_archive 'CCDC 1532626'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_vrf_PLAT355_ALERT_3_A           
;
PROBLEM:Long    O-H (X0.82,N0.98A) O1W    -   H1W2   ...  1.13 Ang. 
RESPONSE:These large distances corresponds to hydrogens attached to one oxygen
of a water molecule.  This hydrogen is involved in hydrogen bonding, responsible 
of these large distance.  Also, the oxygen atom which binds this hydrogen
has relative large thermal agitation, worthy of consideration to affect
the standard deviation in the O-H distances.
;
_vrf_THETM01_ALERT_3_B           
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5719  
RESPONSE:  The quality of the crystal affected the data resolution and the 
high data angle were dominated by noise.
;
_vrf_PLAT306_ALERT_2_B           
;
PROBLEM:Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check 
Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W Check 
Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W Check 
RESPONSE:  These are oxygen atoms of water molecules.  Attempts to locate
and refine the hydrogen atoms attached to these water molecules were unfruitful.
;
_vrf_PLAT341_ALERT_3_B           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0195 Ang.  
RESPONSE: This alert is generated because there is a large disorder 
related to the tetraphenylphosphonium cations.
;
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Without Acceptor        O2W    -   H2W2   ..     Please Check 
RESPONSE:This water molecule situates in an hidrophobic environment, with a 
tetraphenylphosphonium cation by its side.  So the interaction is ion-dipole
and not by hydrogen bonding.
;
_Vrf_PLAT430_ALERT_2_B           
;
PROBLEM: Short Inter D...A Contact  O3W    ..  O4W     ..       2.79 Ang.  
The hydrogen atoms of both water molecules were not found nor calculated,
but this short distance indicates there are strong hydrogen bonding.
Moreover, the ellipsoids for these oxygen atoms are a little bit large,
worthy of consideration to affect the standard deviation in the O-O distances.
;

_vrf_PLAT780_ALERT_1_A           
;
PROBLEM: Coordinates do not Form a Properly Connected Set  Please Do ! 
RESPONSE: It has been checked that all the atoms form a connected set.
The compound is a polymer and hence, bonds between atoms belonging to 
different asymmetric units are unavoidable
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H96 Br2 Cu6 O41 P4 Zn2'
_chemical_formula_weight         2917.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_chemical_absolute_configuration 
;
The chirality arises from the octahedral geometry of the zinc (II) 
ions as result of the chelating by the mesoxalato ligands which may 
yield Lambda or Delta configuration. In this compound all the Zn(II)
ions have the Lambda configuration and this gives rise to a P chiral 
network.
;

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.5123(5)
_cell_length_b                   18.1004(6)
_cell_length_c                   18.1084(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.118(2)
_cell_angle_gamma                90.00
_cell_volume                     5736.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    7295
_cell_measurement_theta_min      3.4450
_cell_measurement_theta_max      61.7566

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.1609
_exptl_crystal_size_mid          0.0847
_exptl_crystal_size_min          0.0688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21167
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         61.85
_reflns_number_total             14217
_reflns_number_gt                11555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1047P)²+3.6893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_number_reflns         14217
_refine_ls_number_parameters     850
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1G C 0.0368(11) 0.0038(11) 0.0529(14) 0.155(9) Uani 1 1 d G . .
C2G C -0.0366(13) -0.0143(12) 0.0733(13) 0.155(9) Uani 1 1 d G . .
H2G H -0.0480 -0.0163 0.1230 0.186 Uiso 1 1 calc R . .
C3G C -0.0929(10) -0.0296(11) 0.0194(15) 0.155(9) Uani 1 1 d G . .
H3G H -0.1421 -0.0417 0.0330 0.186 Uiso 1 1 calc R . .
C4G C -0.0759(11) -0.0266(11) -0.0549(14) 0.155(9) Uani 1 1 d G . .
H4G H -0.1136 -0.0368 -0.0910 0.186 Uiso 1 1 calc R . .
C5G C -0.0025(12) -0.0085(12) -0.0753(13) 0.155(9) Uani 1 1 d G . .
H5G H 0.0089 -0.0065 -0.1250 0.186 Uiso 1 1 calc R . .
C6G C 0.0539(10) 0.0068(11) -0.0214(15) 0.155(9) Uani 1 1 d G . .
H6G H 0.1030 0.0189 -0.0350 0.186 Uiso 1 1 calc R . .
C1H C 0.0633(8) 0.0635(8) 0.1978(6) 0.071(2) Uani 1 1 d G . .
C2H C 0.0256(8) 0.1304(8) 0.1866(6) 0.071(2) Uani 1 1 d G . .
H2H H 0.0201 0.1501 0.1393 0.086 Uiso 1 1 calc R . .
C3H C -0.0038(7) 0.1679(7) 0.2462(8) 0.071(2) Uani 1 1 d G . .
H3H H -0.0291 0.2126 0.2388 0.086 Uiso 1 1 calc R . .
C4H C 0.0044(8) 0.1385(8) 0.3170(6) 0.071(2) Uani 1 1 d G . .
H4H H -0.0153 0.1635 0.3569 0.086 Uiso 1 1 calc R . .
C5H C 0.0421(8) 0.0716(8) 0.3281(6) 0.071(2) Uani 1 1 d G . .
H5H H 0.0476 0.0519 0.3755 0.086 Uiso 1 1 calc R . .
C6H C 0.0716(8) 0.0341(7) 0.2686(8) 0.071(2) Uani 1 1 d G . .
H6H H 0.0968 -0.0106 0.2760 0.086 Uiso 1 1 calc R . .
C1I C 0.1511(9) -0.0645(7) 0.1507(9) 0.085(3) Uani 1 1 d G . .
C2I C 0.2197(9) -0.0616(7) 0.1918(9) 0.085(3) Uani 1 1 d G . .
H2I H 0.2451 -0.0168 0.1982 0.101 Uiso 1 1 calc R . .
C3I C 0.2503(8) -0.1256(9) 0.2233(9) 0.085(3) Uani 1 1 d G . .
H3I H 0.2962 -0.1236 0.2507 0.101 Uiso 1 1 calc R . .
C4I C 0.2124(9) -0.1926(7) 0.2137(9) 0.085(3) Uani 1 1 d G . .
H4I H 0.2329 -0.2354 0.2347 0.101 Uiso 1 1 calc R . .
C5I C 0.1438(9) -0.1955(7) 0.1726(9) 0.085(3) Uani 1 1 d G . .
H5I H 0.1184 -0.2403 0.1662 0.101 Uiso 1 1 calc R . .
C6I C 0.1132(8) -0.1315(9) 0.1411(9) 0.085(3) Uani 1 1 d G . .
H6I H 0.0673 -0.1335 0.1136 0.101 Uiso 1 1 calc R . .
C1J C 0.1804(8) 0.0778(8) 0.0870(8) 0.081(3) Uani 1 1 d G . .
C2J C 0.1800(8) 0.1537(8) 0.0986(8) 0.081(3) Uani 1 1 d G . .
H2J H 0.1447 0.1746 0.1296 0.097 Uiso 1 1 calc R . .
C3J C 0.2323(9) 0.1985(7) 0.0640(9) 0.081(3) Uani 1 1 d G . .
H3J H 0.2320 0.2493 0.0718 0.097 Uiso 1 1 calc R . .
C4J C 0.2850(8) 0.1673(8) 0.0176(8) 0.081(3) Uani 1 1 d G . .
H4J H 0.3200 0.1972 -0.0056 0.097 Uiso 1 1 calc R . .
C5J C 0.2854(8) 0.0914(8) 0.0060(8) 0.081(3) Uani 1 1 d G . .
H5J H 0.3207 0.0706 -0.0250 0.097 Uiso 1 1 calc R . .
C6J C 0.2331(9) 0.0467(7) 0.0406(9) 0.081(3) Uani 1 1 d G . .
H6J H 0.2334 -0.0041 0.0328 0.097 Uiso 1 1 calc R . .
C1K C 0.6099(8) 0.5264(7) 0.6562(6) 0.063(2) Uani 1 1 d G . .
C2K C 0.6142(7) 0.5603(6) 0.7251(6) 0.063(2) Uani 1 1 d G . .
H2K H 0.6445 0.6021 0.7325 0.075 Uiso 1 1 calc R . .
C3K C 0.5733(8) 0.5319(7) 0.7829(5) 0.063(2) Uani 1 1 d G . .
H3K H 0.5762 0.5545 0.8290 0.075 Uiso 1 1 calc R . .
C4K C 0.5281(8) 0.4695(7) 0.7719(6) 0.063(2) Uani 1 1 d G . .
H4K H 0.5007 0.4504 0.8106 0.075 Uiso 1 1 calc R . .
C5K C 0.5237(7) 0.4356(6) 0.7030(6) 0.063(2) Uani 1 1 d G . .
H5K H 0.4934 0.3938 0.6956 0.075 Uiso 1 1 calc R . .
C6K C 0.5646(8) 0.4640(7) 0.6451(5) 0.063(2) Uani 1 1 d G . .
H6K H 0.5617 0.4413 0.5990 0.075 Uiso 1 1 calc R . .
C1L C 0.7374(6) 0.4987(6) 0.5593(7) 0.0564(19) Uani 1 1 d G . .
C2L C 0.7987(7) 0.5244(5) 0.5199(7) 0.0564(19) Uani 1 1 d G . .
H2L H 0.7990 0.5729 0.5029 0.068 Uiso 1 1 calc R . .
C3L C 0.8595(6) 0.4777(7) 0.5060(7) 0.0564(19) Uani 1 1 d G . .
H3L H 0.9005 0.4949 0.4797 0.068 Uiso 1 1 calc R . .
C4L C 0.8590(6) 0.4052(6) 0.5314(7) 0.0564(19) Uani 1 1 d G . .
H4L H 0.8997 0.3739 0.5221 0.068 Uiso 1 1 calc R . .
C5L C 0.7977(7) 0.3795(5) 0.5708(7) 0.0564(19) Uani 1 1 d G . .
H5L H 0.7974 0.3310 0.5878 0.068 Uiso 1 1 calc R . .
C6L C 0.7370(6) 0.4262(7) 0.5847(7) 0.0564(19) Uani 1 1 d G . .
H6L H 0.6960 0.4090 0.6111 0.068 Uiso 1 1 calc R . .
C1M C 0.5944(6) 0.5764(8) 0.5055(5) 0.057(2) Uani 1 1 d G . .
C2M C 0.6194(5) 0.5869(8) 0.4343(6) 0.057(2) Uani 1 1 d G . .
H2M H 0.6711 0.5831 0.4250 0.069 Uiso 1 1 calc R . .
C3M C 0.5671(6) 0.6030(8) 0.3770(5) 0.057(2) Uani 1 1 d G . .
H3M H 0.5838 0.6100 0.3293 0.069 Uiso 1 1 calc R . .
C4M C 0.4898(6) 0.6087(8) 0.3908(5) 0.057(2) Uani 1 1 d G . .
H4M H 0.4548 0.6195 0.3524 0.069 Uiso 1 1 calc R . .
C5M C 0.4647(5) 0.5982(8) 0.4620(6) 0.057(2) Uani 1 1 d G . .
H5M H 0.4130 0.6020 0.4713 0.069 Uiso 1 1 calc R . .
C6M C 0.5170(6) 0.5821(8) 0.5194(5) 0.057(2) Uani 1 1 d G . .
H6M H 0.5003 0.5751 0.5670 0.069 Uiso 1 1 calc R . .
C1N C 0.7080(6) 0.6462(5) 0.6065(7) 0.0511(17) Uani 1 1 d G . .
C2N C 0.6843(5) 0.7125(6) 0.5744(6) 0.0511(17) Uani 1 1 d G . .
H2N H 0.6438 0.7130 0.5397 0.061 Uiso 1 1 calc R . .
C3N C 0.7212(6) 0.7780(5) 0.5940(6) 0.0511(17) Uani 1 1 d G . .
H3N H 0.7053 0.8223 0.5724 0.061 Uiso 1 1 calc R . .
C4N C 0.7818(6) 0.7772(5) 0.6458(6) 0.0511(17) Uani 1 1 d G . .
H4N H 0.8064 0.8211 0.6589 0.061 Uiso 1 1 calc R . .
C5N C 0.8055(5) 0.7110(6) 0.6779(6) 0.0511(17) Uani 1 1 d G . .
H5N H 0.8460 0.7105 0.7126 0.061 Uiso 1 1 calc R . .
C6N C 0.7686(6) 0.6455(5) 0.6583(6) 0.0511(17) Uani 1 1 d G . .
H6N H 0.7845 0.6012 0.6798 0.061 Uiso 1 1 calc R . .
C1O C 0.8947(7) 0.2428(9) 0.0552(9) 0.081(3) Uani 1 1 d G . .
C2O C 0.8940(7) 0.1899(8) -0.0005(10) 0.081(3) Uani 1 1 d G . .
H2O H 0.8503 0.1614 -0.0086 0.098 Uiso 1 1 calc R . .
C3O C 0.9557(8) 0.1781(8) -0.0444(9) 0.081(3) Uani 1 1 d G . .
H3O H 0.9538 0.1420 -0.0810 0.098 Uiso 1 1 calc R . .
C4O C 1.0207(7) 0.2213(9) -0.0327(9) 0.081(3) Uani 1 1 d G . .
H4O H 1.0628 0.2139 -0.0616 0.098 Uiso 1 1 calc R . .
C5O C 1.0233(6) 0.2722(8) 0.0187(9) 0.081(3) Uani 1 1 d G . .
H5O H 1.0672 0.3009 0.0242 0.098 Uiso 1 1 calc R . .
C6O C 0.9604(8) 0.2862(8) 0.0677(9) 0.081(3) Uani 1 1 d G . .
H6O H 0.9638 0.3216 0.1049 0.098 Uiso 1 1 calc R . .
C1P C 0.7454(8) 0.3155(9) 0.0588(8) 0.080(3) Uani 1 1 d G . .
C2P C 0.7279(8) 0.3003(8) -0.0152(8) 0.080(3) Uani 1 1 d G . .
H2P H 0.7537 0.2629 -0.0391 0.096 Uiso 1 1 calc R . .
C3P C 0.6717(9) 0.3409(9) -0.0532(7) 0.080(3) Uani 1 1 d G . .
H3P H 0.6600 0.3307 -0.1027 0.096 Uiso 1 1 calc R . .
C4P C 0.6331(8) 0.3967(9) -0.0174(8) 0.080(3) Uani 1 1 d G . .
H4P H 0.5956 0.4239 -0.0428 0.096 Uiso 1 1 calc R . .
C5P C 0.6507(8) 0.4119(8) 0.0566(8) 0.080(3) Uani 1 1 d G . .
H5P H 0.6248 0.4493 0.0806 0.096 Uiso 1 1 calc R . .
C6P C 0.7068(9) 0.3713(10) 0.0946(7) 0.080(3) Uani 1 1 d G . .
H6P H 0.7185 0.3815 0.1441 0.096 Uiso 1 1 calc R . .
C1Q C 0.8339(9) 0.2992(10) 0.1964(7) 0.083(3) Uani 1 1 d G . .
C2Q C 0.8710(9) 0.3671(9) 0.2002(7) 0.083(3) Uani 1 1 d G . .
H2Q H 0.8769 0.3947 0.1575 0.100 Uiso 1 1 calc R . .
C3Q C 0.8991(9) 0.3937(8) 0.2679(9) 0.083(3) Uani 1 1 d G . .
H3Q H 0.9239 0.4391 0.2704 0.100 Uiso 1 1 calc R . .
C4Q C 0.8902(9) 0.3525(9) 0.3317(7) 0.083(3) Uani 1 1 d G . .
H4Q H 0.9090 0.3703 0.3770 0.100 Uiso 1 1 calc R . .
C5Q C 0.8531(9) 0.2846(9) 0.3279(7) 0.083(3) Uani 1 1 d G . .
H5Q H 0.8471 0.2571 0.3707 0.100 Uiso 1 1 calc R . .
C6Q C 0.8250(9) 0.2580(8) 0.2603(8) 0.083(3) Uani 1 1 d G . .
H6Q H 0.8002 0.2126 0.2577 0.100 Uiso 1 1 calc R . .
C1R C 0.7668(8) 0.1718(6) 0.1207(10) 0.078(3) Uani 1 1 d G . .
C2R C 0.6876(8) 0.1674(6) 0.1156(10) 0.078(3) Uani 1 1 d G . .
H2R H 0.6589 0.2086 0.1013 0.094 Uiso 1 1 calc R . .
C3R C 0.6511(6) 0.1015(8) 0.1318(10) 0.078(3) Uani 1 1 d G . .
H3R H 0.5981 0.0986 0.1284 0.094 Uiso 1 1 calc R . .
C4R C 0.6939(8) 0.0399(6) 0.1532(10) 0.078(3) Uani 1 1 d G . .
H4R H 0.6696 -0.0042 0.1641 0.094 Uiso 1 1 calc R . .
C5R C 0.7732(8) 0.0443(6) 0.1583(10) 0.078(3) Uani 1 1 d G . .
H5R H 0.8019 0.0031 0.1726 0.094 Uiso 1 1 calc R . .
C6R C 0.8096(6) 0.1102(8) 0.1420(10) 0.078(3) Uani 1 1 d G . .
H6R H 0.8627 0.1131 0.1454 0.094 Uiso 1 1 calc R . .
C1S C 0.5165(7) 0.3303(7) 0.4377(6) 0.061(2) Uani 1 1 d G . .
C2S C 0.4719(7) 0.3935(7) 0.4291(6) 0.061(2) Uani 1 1 d G . .
H2S H 0.4761 0.4228 0.3873 0.073 Uiso 1 1 calc R . .
C3S C 0.4211(7) 0.4128(6) 0.4831(7) 0.061(2) Uani 1 1 d G . .
H3S H 0.3913 0.4551 0.4773 0.073 Uiso 1 1 calc R . .
C4S C 0.4149(7) 0.3690(7) 0.5456(6) 0.061(2) Uani 1 1 d G . .
H4S H 0.3809 0.3819 0.5817 0.073 Uiso 1 1 calc R . .
C5S C 0.4595(7) 0.3058(7) 0.5541(6) 0.061(2) Uani 1 1 d G . .
H5S H 0.4553 0.2765 0.5960 0.073 Uiso 1 1 calc R . .
C6S C 0.5103(7) 0.2865(6) 0.5002(7) 0.061(2) Uani 1 1 d G . .
H6S H 0.5401 0.2442 0.5059 0.073 Uiso 1 1 calc R . .
C1T C 0.6378(9) 0.2321(7) 0.3969(8) 0.082(3) Uani 1 1 d G . .
C2T C 0.6425(9) 0.1636(8) 0.3597(7) 0.082(3) Uani 1 1 d G . .
H2T H 0.6112 0.1542 0.3182 0.098 Uiso 1 1 calc R . .
C3T C 0.6953(10) 0.1093(7) 0.3861(8) 0.082(3) Uani 1 1 d G . .
H3T H 0.6990 0.0644 0.3616 0.098 Uiso 1 1 calc R . .
C4T C 0.7397(9) 0.1229(8) 0.4464(8) 0.082(3) Uani 1 1 d G . .
H4T H 0.7752 0.0876 0.4624 0.098 Uiso 1 1 calc R . .
C5T C 0.7344(9) 0.1871(8) 0.4850(7) 0.082(3) Uani 1 1 d G . .
H5T H 0.7642 0.1939 0.5281 0.098 Uiso 1 1 calc R . .
C6T C 0.6828(10) 0.2451(7) 0.4597(8) 0.082(3) Uani 1 1 d G . .
H6T H 0.6800 0.2897 0.4850 0.098 Uiso 1 1 calc R . .
C1U C 0.6260(10) 0.3829(8) 0.3286(9) 0.092(3) Uani 1 1 d G . .
C2U C 0.5945(9) 0.4193(9) 0.2676(9) 0.092(3) Uani 1 1 d G . .
H2U H 0.5508 0.3995 0.2446 0.111 Uiso 1 1 calc R . .
C3U C 0.6219(10) 0.4783(9) 0.2411(8) 0.092(3) Uani 1 1 d G . .
H3U H 0.5951 0.5054 0.2050 0.111 Uiso 1 1 calc R . .
C4U C 0.6935(10) 0.5007(8) 0.2683(9) 0.092(3) Uani 1 1 d G . .
H4U H 0.7173 0.5398 0.2450 0.111 Uiso 1 1 calc R . .
C5U C 0.7340(9) 0.4653(10) 0.3330(9) 0.092(3) Uani 1 1 d G . .
H5U H 0.7800 0.4829 0.3533 0.111 Uiso 1 1 calc R . .
C6U C 0.6950(11) 0.4005(9) 0.3616(8) 0.092(3) Uani 1 1 d G . .
H6U H 0.7162 0.3726 0.4003 0.111 Uiso 1 1 calc R . .
C1V C 0.5109(8) 0.2700(10) 0.2900(7) 0.086(3) Uani 1 1 d G . .
C2V C 0.5429(7) 0.2447(10) 0.2233(9) 0.086(3) Uani 1 1 d G . .
H2V H 0.5956 0.2431 0.2185 0.103 Uiso 1 1 calc R . .
C3V C 0.4960(9) 0.2233(10) 0.1680(7) 0.086(3) Uani 1 1 d G . .
H3V H 0.5162 0.2053 0.1248 0.103 Uiso 1 1 calc R . .
C4V C 0.4198(8) 0.2272(10) 0.1736(7) 0.086(3) Uani 1 1 d G . .
H4V H 0.3892 0.2077 0.1353 0.103 Uiso 1 1 calc R . .
C5V C 0.3851(7) 0.2577(11) 0.2315(9) 0.086(3) Uani 1 1 d G . .
H5V H 0.3330 0.2679 0.2297 0.103 Uiso 1 1 calc R . .
C6V C 0.4325(9) 0.2739(10) 0.2959(7) 0.086(3) Uani 1 1 d G . .
H6V H 0.4110 0.2865 0.3404 0.103 Uiso 1 1 calc R . .
C1A C 0.6767(9) 0.8798(9) 0.9931(8) 0.036(4) Uani 1 1 d . . .
C1B C 0.4834(9) 1.1808(8) 0.9339(7) 0.032(3) Uani 1 1 d . . .
C1C C 0.7486(10) 1.0867(10) 0.7033(8) 0.043(4) Uani 1 1 d . . .
C1D C 0.8200(8) 0.9370(9) 1.4990(8) 0.031(3) Uani 1 1 d . . .
C1E C 1.0307(10) 0.6452(10) 1.4344(9) 0.045(4) Uani 1 1 d . . .
C1F C 0.7453(9) 0.7346(9) 1.2042(8) 0.033(3) Uani 1 1 d . . .
C2A C 0.5962(9) 0.9055(9) 0.9721(9) 0.039(4) Uani 1 1 d . . .
C2B C 0.4913(8) 1.1528(8) 0.8528(8) 0.028(3) Uani 1 1 d . . .
C2C C 0.7195(8) 1.0069(10) 0.7251(8) 0.037(4) Uani 1 1 d . . .
C2D C 0.9002(8) 0.9106(9) 1.4798(8) 0.033(3) Uani 1 1 d . . .
C2E C 1.0139(9) 0.6715(9) 1.3523(9) 0.036(4) Uani 1 1 d . . .
C2F C 0.7720(8) 0.8128(8) 1.2272(7) 0.028(3) Uani 1 1 d . . .
C3A C 0.5559(9) 0.9348(9) 1.0394(9) 0.037(4) Uani 1 1 d . . .
C3B C 0.5179(9) 1.2191(9) 0.8053(7) 0.035(4) Uani 1 1 d . . .
C3C C 0.7877(9) 0.9601(9) 0.7526(9) 0.039(4) Uani 1 1 d . . .
C3D C 0.9464(8) 0.8829(11) 1.5517(9) 0.040(4) Uani 1 1 d . . .
C3E C 0.9861(10) 0.6107(11) 1.3034(9) 0.050(5) Uani 1 1 d . . .
C3F C 0.7034(8) 0.8614(8) 1.2520(8) 0.031(3) Uani 1 1 d . . .
O1A O 0.7283(6) 0.8947(7) 0.9503(6) 0.047(3) Uani 1 1 d . . .
O1B O 0.5152(7) 1.1418(7) 0.9846(6) 0.048(3) Uani 1 1 d . . .
O1C O 0.7082(6) 1.1409(6) 0.7242(6) 0.039(3) Uani 1 1 d . . .
O1D O 0.7669(6) 0.9158(7) 1.4560(6) 0.047(3) Uani 1 1 d . . .
O1E O 1.0018(8) 0.6822(7) 1.4855(6) 0.059(3) Uani 1 1 d . . .
O1F O 0.7844(7) 0.6807(6) 1.2289(7) 0.049(3) Uani 1 1 d . . .
O1W O 0.1432(15) 0.4840(13) 0.6828(13) 0.130(8) Uani 1 1 d D . .
H1W1 H 0.0961 0.4604 0.7104 0.156 Uiso 1 1 d RD . .
H1W2 H 0.1183 0.5165 0.6345 0.156 Uiso 1 1 d RD . .
O2A O 0.6884(5) 0.8404(6) 1.0513(5) 0.035(2) Uani 1 1 d . . .
O2B O 0.4428(6) 1.2363(5) 0.9459(5) 0.033(2) Uani 1 1 d . . .
O2C O 0.8054(6) 1.0945(6) 0.6645(6) 0.041(3) Uani 1 1 d . . .
O2D O 0.8076(5) 0.9734(6) 1.5562(5) 0.035(2) Uani 1 1 d . . .
O2E O 0.9284(6) 1.0880(6) 0.5549(6) 0.040(3) Uani 1 1 d . . .
O2F O 0.6871(6) 0.7283(6) 1.1624(5) 0.035(2) Uani 1 1 d . . .
O2W O 0.0873(19) 0.3218(14) 0.1990(19) 0.199(17) Uani 1 1 d D . .
H2W1 H 0.1134 0.3608 0.1925 0.239 Uiso 1 1 d RD . .
H2W2 H 0.0614 0.3335 0.2399 0.239 Uiso 1 1 d RD . .
O3A O 0.5985(6) 0.9597(6) 0.9164(5) 0.035(2) Uani 1 1 d . . .
O3B O 0.5447(6) 1.0961(6) 0.8510(5) 0.036(2) Uani 1 1 d . . .
O3C O 0.6651(6) 1.0134(6) 0.7769(5) 0.036(2) Uani 1 1 d . . .
O3D O 0.8989(5) 0.8598(6) 1.4254(5) 0.031(2) Uani 1 1 d . . .
O3E O 0.9597(6) 0.7289(6) 1.3543(6) 0.043(3) Uani 1 1 d . . .
O3F O 0.8293(5) 0.8098(6) 1.2807(5) 0.033(2) Uani 1 1 d . . .
O3W O 0.0276(14) 0.8695(15) 0.3196(14) 0.134(8) Uani 1 1 d . . .
O4A O 0.5547(6) 0.8450(6) 0.9416(6) 0.042(3) Uani 1 1 d . . .
H4A H 0.5538 0.8115 0.9721 0.063 Uiso 1 1 calc R . .
O4B O 0.4219(6) 1.1242(6) 0.8283(6) 0.039(2) Uani 1 1 d . . .
H4B H 0.3892 1.1565 0.8292 0.058 Uiso 1 1 calc R . .
O4C O 0.6886(6) 0.9748(6) 0.6607(6) 0.040(3) Uani 1 1 d . . .
H4C H 0.7212 0.9734 0.6294 0.060 Uiso 1 1 calc R . .
O4D O 0.9392(6) 0.9760(6) 1.4533(6) 0.041(3) Uani 1 1 d . . .
H4D H 0.9411 1.0074 1.4859 0.062 Uiso 1 1 calc R . .
O4E O 1.0823(7) 0.7038(7) 1.3284(6) 0.051(3) Uani 1 1 d . . .
H4E H 1.1158 0.6722 1.3274 0.077 Uiso 1 1 calc R . .
O4F O 0.8038(6) 0.8459(6) 1.1644(6) 0.038(2) Uani 1 1 d . . .
H4F H 0.7709 0.8488 1.1310 0.057 Uiso 1 1 calc R . .
O4W O 0.0681(16) 0.4244(18) 0.7942(18) 0.165(11) Uani 1 1 d . . .
O5A O 0.5406(6) 0.8922(6) 1.0904(6) 0.041(3) Uani 1 1 d . . .
O5B O 0.5243(6) 0.7734(6) 1.2034(6) 0.038(2) Uani 1 1 d . . .
O5C O 0.7820(7) 0.9297(7) 0.8163(6) 0.050(3) Uani 1 1 d . . .
O5D O 0.9576(6) 0.9277(7) 0.6025(6) 0.044(3) Uani 1 1 d . . .
O5E O 0.9695(6) 1.0549(7) 0.7062(6) 0.048(3) Uani 1 1 d . . .
O5F O 0.6490(6) 0.8744(6) 1.2094(5) 0.035(2) Uani 1 1 d . . .
O5W O 0.6464(9) 0.2710(9) 0.6413(8) 0.070(4) Uani 1 1 d . . .
O6A O 0.5357(6) 1.0034(7) 1.0397(6) 0.043(3) Uani 1 1 d . . .
O6B O 0.5808(6) 1.2099(7) 0.7739(6) 0.045(3) Uani 1 1 d . . .
O6C O 0.8445(6) 0.9488(7) 0.7152(6) 0.041(3) Uani 1 1 d . . .
O6D O 0.9649(7) 0.8171(7) 1.5489(6) 0.054(3) Uani 1 1 d . . .
O6E O 0.9219(7) 0.6162(7) 1.2735(7) 0.053(3) Uani 1 1 d . . .
O6F O 0.7099(6) 0.8845(7) 1.3199(6) 0.050(3) Uani 1 1 d . . .
P1 P 0.5739(3) 0.3021(3) 0.3638(3) 0.0641(14) Uani 1 1 d . . .
P2 P 0.1076(3) 0.0193(3) 0.1215(3) 0.0554(12) Uani 1 1 d . . .
P3 P 0.6623(2) 0.5614(2) 0.5812(2) 0.0383(9) Uani 1 1 d . . .
P4 P 0.8114(3) 0.2584(3) 0.1070(3) 0.0574(13) Uani 1 1 d . . .
Cu1 Cu 0.69372(13) 0.95805(14) 0.86792(12) 0.0414(6) Uani 1 1 d . . .
Cu2 Cu 0.56111(13) 1.05332(13) 0.94901(12) 0.0378(5) Uani 1 1 d . . .
Cu3 Cu 0.63049(12) 1.11478(13) 0.79196(12) 0.0391(5) Uani 1 1 d . . .
Cu4 Cu 0.80276(13) 0.86189(17) 1.37050(13) 0.0527(7) Uani 1 1 d . . .
Cu5 Cu 0.94458(16) 0.76664(15) 1.45514(13) 0.0504(7) Uani 1 1 d . . .
Cu6 Cu 0.86839(13) 0.70681(13) 1.29550(14) 0.0443(6) Uani 1 1 d . . .
Zn1 Zn 0.60639(10) 0.80806(11) 1.12973(10) 0.0301(4) Uani 1 1 d . . .
Zn2 Zn 0.88863(11) 1.01352(11) 0.63458(11) 0.0343(5) Uani 1 1 d . . .
Br1 Br 0.71710(11) 1.10156(12) 0.92584(11) 0.0553(5) Uani 1 1 d . . .
Br2 Br 0.79656(13) 0.70412(13) 1.42520(12) 0.0664(6) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1G C6G 1.3900 . ?
C1G C2G 1.3900 . ?
C1G P2 1.744(13) . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H P2 1.797(11) . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3899 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3899 . ?
C1I C6I 1.3900 . ?
C1I C2I 1.3900 . ?
C1I P2 1.771(12) . ?
C2I C3I 1.3900 . ?
C3I C4I 1.3901 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3901 . ?
C1J P2 1.788(11) . ?
C2J C3J 1.3900 . ?
C3J C4J 1.3900 . ?
C4J C5J 1.3900 . ?
C5J C6J 1.3900 . ?
C1K C2K 1.3899 . ?
C1K C6K 1.3901 . ?
C1K P3 1.783(9) . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C4K C5K 1.3900 . ?
C5K C6K 1.3899 . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3901 . ?
C1L P3 1.793(9) . ?
C2L C3L 1.3900 . ?
C3L C4L 1.3899 . ?
C4L C5L 1.3900 . ?
C5L C6L 1.3900 . ?
C1M C2M 1.3899 . ?
C1M C6M 1.3900 . ?
C1M P3 1.803(8) . ?
C2M C3M 1.3900 . ?
C3M C4M 1.3900 . ?
C4M C5M 1.3900 . ?
C5M C6M 1.3900 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C1N P3 1.784(9) . ?
C2N C3N 1.3900 . ?
C3N C4N 1.3900 . ?
C4N C5N 1.3900 . ?
C5N C6N 1.3901 . ?
C1O C2O 1.3918 . ?
C1O C6O 1.4043 . ?
C1O P4 1.785(12) . ?
C2O C3O 1.3807 . ?
C3O C4O 1.3906 . ?
C4O C5O 1.3086 . ?
C5O C6O 1.4619 . ?
C1P C2P 1.3899 . ?
C1P C6P 1.3900 . ?
C1P P4 1.758(12) . ?
C2P C3P 1.3900 . ?
C3P C4P 1.3899 . ?
C4P C5P 1.3900 . ?
C5P C6P 1.3901 . ?
C1Q C6Q 1.3900 . ?
C1Q C2Q 1.3900 . ?
C1Q P4 1.810(12) . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C1R P4 1.773(11) . ?
C2R C3R 1.3901 . ?
C3R C4R 1.3900 . ?
C4R C5R 1.3900 . ?
C5R C6R 1.3899 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3901 . ?
C1S P1 1.778(10) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3899 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3901 . ?
C1T C6T 1.3788 . ?
C1T C2T 1.4156 . ?
C1T P1 1.781(11) . ?
C2T C3T 1.4194 . ?
C3T C4T 1.3410 . ?
C4T C5T 1.3607 . ?
C5T C6T 1.4482 . ?
C1U C6U 1.3662 . ?
C1U C2U 1.3835 . ?
C1U P1 1.848(14) . ?
C2U C3U 1.2719 . ?
C3U C4U 1.3903 . ?
C4U C5U 1.4911 . ?
C5U C6U 1.4615 . ?
C1V C6V 1.3837 . ?
C1V C2V 1.4259 . ?
C1V P1 1.798(13) . ?
C2V C3V 1.3282 . ?
C3V C4V 1.3445 . ?
C4V C5V 1.3491 . ?
C5V C6V 1.4372 . ?
C1A O1A 1.241(19) . ?
C1A O2A 1.283(18) . ?
C1A C2A 1.52(2) . ?
C1B O2B 1.254(18) . ?
C1B O1B 1.269(18) . ?
C1B C2B 1.56(2) . ?
C1C O2C 1.247(19) . ?
C1C O1C 1.27(2) . ?
C1C C2C 1.59(2) . ?
C1D O1D 1.251(17) . ?
C1D O2D 1.253(18) . ?
C1D C2D 1.54(2) . ?
C1E O1E 1.26(2) . ?
C1E O2E 1.27(2) 2_747 ?
C1E C2E 1.58(2) . ?
C1F O2F 1.252(17) . ?
C1F O1F 1.265(18) . ?
C1F C2F 1.54(2) . ?
C2A O3A 1.409(19) . ?
C2A O4A 1.41(2) . ?
C2A C3A 1.53(2) . ?
C2B O4B 1.378(17) . ?
C2B O3B 1.390(17) . ?
C2B C3B 1.56(2) . ?
C2C O3C 1.367(18) . ?
C2C O4C 1.394(18) . ?
C2C C3C 1.53(2) . ?
C2D O3D 1.349(18) . ?
C2D O4D 1.455(19) . ?
C2D C3D 1.59(2) . ?
C2E O3E 1.408(19) . ?
C2E O4E 1.41(2) . ?
C2E C3E 1.48(3) . ?
C2F O3F 1.371(16) . ?
C2F O4F 1.417(18) . ?
C2F C3F 1.57(2) . ?
C3A O5A 1.240(19) . ?
C3A O6A 1.29(2) . ?
C3B O5B 1.237(19) 2_657 ?
C3B O6B 1.269(18) . ?
C3C O6C 1.241(19) . ?
C3C O5C 1.285(19) . ?
C3D O6D 1.24(2) . ?
C3D O5D 1.237(19) 1_556 ?
C3E O6E 1.234(19) . ?
C3E O5E 1.29(2) 2_747 ?
C3F O5F 1.225(16) . ?
C3F O6F 1.301(18) . ?
O1A Cu1 1.960(11) . ?
O1B Cu2 1.914(12) . ?
O1C Cu3 1.925(10) . ?
O1D Cu4 1.954(11) . ?
O1E Cu5 1.898(13) . ?
O1F Cu6 1.927(11) . ?
O2A Zn1 2.138(10) . ?
O2B Zn1 2.053(10) 2_657 ?
O2C Zn2 2.150(11) . ?
O2D Zn2 2.099(10) 1_556 ?
O2E C1E 1.27(2) 2_757 ?
O2E Zn2 2.112(11) . ?
O2F Zn1 2.090(10) . ?
O3A Cu1 1.912(10) . ?
O3A Cu2 1.918(11) . ?
O3B Cu3 1.905(10) . ?
O3B Cu2 1.949(10) . ?
O3C Cu3 1.955(11) . ?
O3C Cu1 1.977(10) . ?
O3D Cu4 1.924(9) . ?
O3D Cu5 1.934(10) . ?
O3E Cu6 1.930(11) . ?
O3E Cu5 1.977(11) . ?
O3F Cu4 1.950(10) . ?
O3F Cu6 2.000(11) . ?
O5A Zn1 2.023(11) . ?
O5B C3B 1.237(19) 2_647 ?
O5B Zn1 2.094(11) . ?
O5C Cu1 1.906(12) . ?
O5D C3D 1.237(19) 1_554 ?
O5D Zn2 2.065(12) . ?
O5E C3E 1.29(2) 2_757 ?
O5E Zn2 2.028(11) . ?
O5F Zn1 2.000(10) . ?
O6A Cu2 1.940(11) . ?
O6B Cu3 1.950(11) . ?
O6C Zn2 2.046(11) . ?
O6D Cu5 1.950(11) . ?
O6E Cu6 1.938(13) . ?
O6F Cu4 1.881(11) . ?
Cu1 Br1 2.825(3) . ?
Cu2 Br1 2.913(3) . ?
Cu3 Br1 2.822(3) . ?
Cu5 Br2 2.862(4) . ?
Cu6 Br2 2.705(3) . ?
Zn1 O2B 2.053(10) 2_647 ?
Zn2 O2D 2.099(10) 1_554 ?

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
C6G C1G C2G 120.0 . . ?
C6G C1G P2 120.7(14) . . ?
C2G C1G P2 119.3(14) . . ?
C3G C2G C1G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C1G C6G C5G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P2 119.5(8) . . ?
C6H C1H P2 120.3(8) . . ?
C1H C2H C3H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C6I C1I C2I 120.0 . . ?
C6I C1I P2 120.8(9) . . ?
C2I C1I P2 118.7(9) . . ?
C3I C2I C1I 120.0 . . ?
C2I C3I C4I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C1I C6I C5I 120.0 . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J P2 121.7(9) . . ?
C6J C1J P2 117.9(9) . . ?
C1J C2J C3J 120.0 . . ?
C4J C3J C2J 120.0 . . ?
C3J C4J C5J 120.0 . . ?
C6J C5J C4J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K P3 120.9(7) . . ?
C6K C1K P3 119.1(7) . . ?
C1K C2K C3K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L P3 119.2(6) . . ?
C6L C1L P3 120.7(6) . . ?
C1L C2L C3L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C6L C5L C4L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M P3 120.3(6) . . ?
C6M C1M P3 119.6(6) . . ?
C1M C2M C3M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C1M C6M C5M 120.0 . . ?
C2N C1N C6N 120.0 . . ?
C2N C1N P3 120.7(6) . . ?
C6N C1N P3 119.3(6) . . ?
C1N C2N C3N 120.0 . . ?
C4N C3N C2N 120.0 . . ?
C3N C4N C5N 120.0 . . ?
C4N C5N C6N 120.0 . . ?
C1N C6N C5N 120.0 . . ?
C2O C1O C6O 119.0 . . ?
C2O C1O P4 120.3(9) . . ?
C6O C1O P4 120.6(9) . . ?
C3O C2O C1O 122.6 . . ?
C2O C3O C4O 118.6 . . ?
C5O C4O C3O 120.8 . . ?
C4O C5O C6O 123.0 . . ?
C1O C6O C5O 116.0 . . ?
C2P C1P C6P 120.0 . . ?
C2P C1P P4 118.7(9) . . ?
C6P C1P P4 121.1(9) . . ?
C1P C2P C3P 120.0 . . ?
C4P C3P C2P 120.0 . . ?
C3P C4P C5P 120.0 . . ?
C4P C5P C6P 120.0 . . ?
C1P C6P C5P 120.0 . . ?
C6Q C1Q C2Q 120.0 . . ?
C6Q C1Q P4 119.8(9) . . ?
C2Q C1Q P4 119.4(9) . . ?
C3Q C2Q C1Q 120.0 . . ?
C2Q C3Q C4Q 120.0 . . ?
C5Q C4Q C3Q 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C1Q C6Q C5Q 120.0 . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R P4 119.0(8) . . ?
C6R C1R P4 120.8(8) . . ?
C1R C2R C3R 120.0 . . ?
C4R C3R C2R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C6R C5R C4R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S P1 118.9(7) . . ?
C6S C1S P1 120.8(7) . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C1S C6S C5S 120.0 . . ?
C6T C1T C2T 120.0 . . ?
C6T C1T P1 119.3(9) . . ?
C2T C1T P1 120.7(9) . . ?
C1T C2T C3T 119.7 . . ?
C4T C3T C2T 119.9 . . ?
C3T C4T C5T 121.8 . . ?
C4T C5T C6T 120.7 . . ?
C1T C6T C5T 117.9 . . ?
C6U C1U C2U 123.9 . . ?
C6U C1U P1 118.3(10) . . ?
C2U C1U P1 117.7(10) . . ?
C3U C2U C1U 123.8 . . ?
C2U C3U C4U 117.3 . . ?
C3U C4U C5U 123.4 . . ?
C6U C5U C4U 114.1 . . ?
C1U C6U C5U 116.7 . . ?
C6V C1V C2V 120.3 . . ?
C6V C1V P1 120.6(9) . . ?
C2V C1V P1 118.9(9) . . ?
C3V C2V C1V 118.7 . . ?
C2V C3V C4V 121.1 . . ?
C3V C4V C5V 123.9 . . ?
C4V C5V C6V 116.8 . . ?
C1V C6V C5V 118.2 . . ?
O1A C1A O2A 122.4(14) . . ?
O1A C1A C2A 117.9(14) . . ?
O2A C1A C2A 119.6(13) . . ?
O2B C1B O1B 123.9(13) . . ?
O2B C1B C2B 119.4(12) . . ?
O1B C1B C2B 116.5(13) . . ?
O2C C1C O1C 122.9(16) . . ?
O2C C1C C2C 120.9(15) . . ?
O1C C1C C2C 116.1(13) . . ?
O1D C1D O2D 121.8(13) . . ?
O1D C1D C2D 115.5(13) . . ?
O2D C1D C2D 122.6(12) . . ?
O1E C1E O2E 124.0(15) . 2_747 ?
O1E C1E C2E 117.7(15) . . ?
O2E C1E C2E 118.3(14) 2_747 . ?
O2F C1F O1F 124.2(14) . . ?
O2F C1F C2F 118.6(13) . . ?
O1F C1F C2F 117.2(12) . . ?
O3A C2A O4A 106.7(12) . . ?
O3A C2A C1A 110.0(12) . . ?
O4A C2A C1A 108.6(13) . . ?
O3A C2A C3A 110.8(13) . . ?
O4A C2A C3A 109.5(12) . . ?
C1A C2A C3A 111.0(13) . . ?
O4B C2B O3B 107.5(11) . . ?
O4B C2B C3B 113.0(11) . . ?
O3B C2B C3B 109.8(12) . . ?
O4B C2B C1B 108.5(12) . . ?
O3B C2B C1B 110.2(11) . . ?
C3B C2B C1B 107.9(12) . . ?
O3C C2C O4C 110.5(12) . . ?
O3C C2C C3C 112.3(12) . . ?
O4C C2C C3C 108.4(13) . . ?
O3C C2C C1C 109.4(13) . . ?
O4C C2C C1C 106.9(12) . . ?
C3C C2C C1C 109.3(12) . . ?
O3D C2D O4D 107.9(11) . . ?
O3D C2D C1D 112.7(12) . . ?
O4D C2D C1D 105.4(12) . . ?
O3D C2D C3D 112.2(13) . . ?
O4D C2D C3D 107.3(11) . . ?
C1D C2D C3D 110.8(11) . . ?
O3E C2E O4E 106.4(12) . . ?
O3E C2E C3E 110.8(12) . . ?
O4E C2E C3E 112.8(14) . . ?
O3E C2E C1E 107.5(13) . . ?
O4E C2E C1E 106.4(12) . . ?
C3E C2E C1E 112.6(14) . . ?
O3F C2F O4F 106.6(11) . . ?
O3F C2F C1F 111.2(12) . . ?
O4F C2F C1F 107.1(11) . . ?
O3F C2F C3F 111.6(11) . . ?
O4F C2F C3F 108.7(11) . . ?
C1F C2F C3F 111.4(11) . . ?
O5A C3A O6A 122.0(15) . . ?
O5A C3A C2A 119.8(15) . . ?
O6A C3A C2A 118.2(15) . . ?
O5B C3B O6B 124.9(14) 2_657 . ?
O5B C3B C2B 119.5(13) 2_657 . ?
O6B C3B C2B 115.4(13) . . ?
O6C C3C O5C 120.6(15) . . ?
O6C C3C C2C 123.0(15) . . ?
O5C C3C C2C 116.3(14) . . ?
O6D C3D O5D 128.9(16) . 1_556 ?
O6D C3D C2D 113.4(14) . . ?
O5D C3D C2D 117.7(16) 1_556 . ?
O6E C3E O5E 123.2(18) . 2_747 ?
O6E C3E C2E 118.5(15) . . ?
O5E C3E C2E 118.3(15) 2_747 . ?
O5F C3F O6F 124.9(13) . . ?
O5F C3F C2F 120.9(13) . . ?
O6F C3F C2F 114.1(11) . . ?
C1A O1A Cu1 113.0(10) . . ?
C1B O1B Cu2 113.6(9) . . ?
C1C O1C Cu3 114.5(10) . . ?
C1D O1D Cu4 113.1(9) . . ?
C1E O1E Cu5 115.9(11) . . ?
C1F O1F Cu6 115.0(10) . . ?
C1A O2A Zn1 127.4(9) . . ?
C1B O2B Zn1 128.2(9) . 2_657 ?
C1C O2C Zn2 128.8(11) . . ?
C1D O2D Zn2 127.4(9) . 1_556 ?
C1E O2E Zn2 128.0(10) 2_757 . ?
C1F O2F Zn1 129.4(10) . . ?
C2A O3A Cu1 111.5(9) . . ?
C2A O3A Cu2 112.0(9) . . ?
Cu1 O3A Cu2 118.0(6) . . ?
C2B O3B Cu3 115.4(9) . . ?
C2B O3B Cu2 110.4(8) . . ?
Cu3 O3B Cu2 119.3(5) . . ?
C2C O3C Cu3 113.8(10) . . ?
C2C O3C Cu1 111.5(9) . . ?
Cu3 O3C Cu1 115.4(5) . . ?
C2D O3D Cu4 110.8(8) . . ?
C2D O3D Cu5 113.3(9) . . ?
Cu4 O3D Cu5 120.4(5) . . ?
C2E O3E Cu6 112.3(9) . . ?
C2E O3E Cu5 113.1(9) . . ?
Cu6 O3E Cu5 116.4(5) . . ?
C2F O3F Cu4 112.3(8) . . ?
C2F O3F Cu6 111.7(9) . . ?
Cu4 O3F Cu6 115.5(5) . . ?
C3A O5A Zn1 126.5(10) . . ?
C3B O5B Zn1 125.3(10) 2_647 . ?
C3C O5C Cu1 114.6(10) . . ?
C3D O5D Zn2 128.6(10) 1_554 . ?
C3E O5E Zn2 127.8(11) 2_757 . ?
C3F O5F Zn1 126.8(10) . . ?
C3A O6A Cu2 111.9(10) . . ?
C3B O6B Cu3 115.5(10) . . ?
C3C O6C Zn2 128.8(11) . . ?
C3D O6D Cu5 116.6(11) . . ?
C3E O6E Cu6 114.6(12) . . ?
C3F O6F Cu4 115.8(9) . . ?
C1S P1 C1T 108.4(7) . . ?
C1S P1 C1V 107.7(7) . . ?
C1T P1 C1V 112.4(8) . . ?
C1S P1 C1U 109.4(7) . . ?
C1T P1 C1U 111.6(9) . . ?
C1V P1 C1U 107.3(8) . . ?
C1G P2 C1I 111.2(9) . . ?
C1G P2 C1J 110.1(11) . . ?
C1I P2 C1J 107.9(8) . . ?
C1G P2 C1H 107.7(10) . . ?
C1I P2 C1H 110.2(8) . . ?
C1J P2 C1H 109.7(8) . . ?
C1K P3 C1N 110.4(6) . . ?
C1K P3 C1L 110.3(7) . . ?
C1N P3 C1L 106.0(6) . . ?
C1K P3 C1M 106.8(6) . . ?
C1N P3 C1M 110.0(6) . . ?
C1L P3 C1M 113.3(6) . . ?
C1P P4 C1R 107.7(8) . . ?
C1P P4 C1O 111.5(8) . . ?
C1R P4 C1O 107.8(8) . . ?
C1P P4 C1Q 108.8(8) . . ?
C1R P4 C1Q 108.6(8) . . ?
C1O P4 C1Q 112.3(8) . . ?
O5C Cu1 O3A 164.9(5) . . ?
O5C Cu1 O1A 89.0(5) . . ?
O3A Cu1 O1A 84.8(4) . . ?
O5C Cu1 O3C 85.0(4) . . ?
O3A Cu1 O3C 100.1(4) . . ?
O1A Cu1 O3C 173.1(5) . . ?
O5C Cu1 Br1 108.7(4) . . ?
O3A Cu1 Br1 86.1(3) . . ?
O1A Cu1 Br1 102.6(4) . . ?
O3C Cu1 Br1 82.7(3) . . ?
O1B Cu2 O3A 174.5(5) . . ?
O1B Cu2 O6A 89.6(5) . . ?
O3A Cu2 O6A 86.6(4) . . ?
O1B Cu2 O3B 85.7(4) . . ?
O3A Cu2 O3B 96.4(4) . . ?
O6A Cu2 O3B 157.8(5) . . ?
O1B Cu2 Br1 101.9(4) . . ?
O3A Cu2 Br1 83.5(3) . . ?
O6A Cu2 Br1 120.5(3) . . ?
O3B Cu2 Br1 81.8(3) . . ?
O3B Cu3 O1C 172.6(5) . . ?
O3B Cu3 O6B 83.9(5) . . ?
O1C Cu3 O6B 89.9(4) . . ?
O3B Cu3 O3C 99.6(5) . . ?
O1C Cu3 O3C 84.9(4) . . ?
O6B Cu3 O3C 160.7(5) . . ?
O3B Cu3 Br1 85.0(3) . . ?
O1C Cu3 Br1 101.4(3) . . ?
O6B Cu3 Br1 116.2(4) . . ?
O3C Cu3 Br1 83.2(3) . . ?
O6F Cu4 O3D 168.5(5) . . ?
O6F Cu4 O3F 85.9(4) . . ?
O3D Cu4 O3F 100.9(4) . . ?
O6F Cu4 O1D 88.9(5) . . ?
O3D Cu4 O1D 84.3(4) . . ?
O3F Cu4 O1D 174.7(4) . . ?
O1E Cu5 O3D 172.4(6) . . ?
O1E Cu5 O6D 92.7(5) . . ?
O3D Cu5 O6D 84.0(5) . . ?
O1E Cu5 O3E 84.4(5) . . ?
O3D Cu5 O3E 96.4(4) . . ?
O6D Cu5 O3E 160.1(6) . . ?
O1E Cu5 Br2 101.6(5) . . ?
O3D Cu5 Br2 86.0(3) . . ?
O6D Cu5 Br2 119.0(4) . . ?
O3E Cu5 Br2 80.8(3) . . ?
O1F Cu6 O3E 173.8(5) . . ?
O1F Cu6 O6E 91.5(5) . . ?
O3E Cu6 O6E 83.8(5) . . ?
O1F Cu6 O3F 84.0(4) . . ?
O3E Cu6 O3F 98.8(4) . . ?
O6E Cu6 O3F 158.0(5) . . ?
O1F Cu6 Br2 99.8(4) . . ?
O3E Cu6 Br2 85.8(3) . . ?
O6E Cu6 Br2 114.0(4) . . ?
O3F Cu6 Br2 88.0(3) . . ?
O5F Zn1 O5A 89.7(4) . . ?
O5F Zn1 O2B 175.4(4) . 2_647 ?
O5A Zn1 O2B 91.3(4) . 2_647 ?
O5F Zn1 O2F 88.9(4) . . ?
O5A Zn1 O2F 171.8(4) . . ?
O2B Zn1 O2F 90.8(4) 2_647 . ?
O5F Zn1 O5B 88.1(4) . . ?
O5A Zn1 O5B 93.1(4) . . ?
O2B Zn1 O5B 87.4(4) 2_647 . ?
O2F Zn1 O5B 94.9(4) . . ?
O5F Zn1 O2A 94.2(4) . . ?
O5A Zn1 O2A 87.0(4) . . ?
O2B Zn1 O2A 90.3(4) 2_647 . ?
O2F Zn1 O2A 85.1(4) . . ?
O5B Zn1 O2A 177.7(4) . . ?
O5E Zn2 O6C 91.6(5) . . ?
O5E Zn2 O5D 93.2(5) . . ?
O6C Zn2 O5D 90.6(5) . . ?
O5E Zn2 O2D 177.2(4) . 1_554 ?
O6C Zn2 O2D 91.2(4) . 1_554 ?
O5D Zn2 O2D 86.4(4) . 1_554 ?
O5E Zn2 O2E 87.8(4) . . ?
O6C Zn2 O2E 175.0(4) . . ?
O5D Zn2 O2E 94.4(5) . . ?
O2D Zn2 O2E 89.5(4) 1_554 . ?
O5E Zn2 O2C 92.9(5) . . ?
O6C Zn2 O2C 86.2(4) . . ?
O5D Zn2 O2C 173.2(4) . . ?
O2D Zn2 O2C 87.6(4) 1_554 . ?
O2E Zn2 O2C 88.9(4) . . ?
Cu3 Br1 Cu1 72.13(8) . . ?
Cu3 Br1 Cu2 70.85(8) . . ?
Cu1 Br1 Cu2 69.76(8) . . ?
Cu6 Br2 Cu5 73.17(9) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        61.85
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_ull2214
_database_code_depnum_ccdc_archive 'CCDC 1532625'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;

_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......O2W Check 
RESPONSE:  Although the hydrogen atoms were found not only for O2W 
but for O1W, it was not possible to refine them with a suitable 
geometry.
;
__audit_creation_method          
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H47 Br Cu3 Mn O20 P2'
_chemical_formula_weight         1439.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_chemical_absolute_configuration 
;
The chirality arises from the octahedral geometry of the manganese (II) 
ions as result of the chelating by the mesoxalato ligands which may 
yield Lambda or Delta configuration. In this compound all the Mn(II)
ions have the Lambda configuraion and this gives rise to a P chiral 
network.
;

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.21700(10)
_cell_length_b                   17.98310(10)
_cell_length_c                   19.64020(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5727.71(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    34986
_cell_measurement_theta_min      3.3294
_cell_measurement_theta_max      76.0003

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51667
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         76.19
_reflns_number_total             11671
_reflns_number_gt                11337
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0584P)²+2.5542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.081(4)
_refine_ls_number_reflns         11671
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.59820(5) -0.01859(5) 0.83031(4) 0.04346(17) Uani 1 1 d . . .
P2 P 0.89362(6) -0.13807(5) 1.05401(4) 0.04565(18) Uani 1 1 d . . .
Mn1 Mn 0.89764(3) 0.42820(2) 0.89729(2) 0.03030(9) Uani 1 1 d . . .
Cu1 Cu 1.21909(3) 0.06905(3) 0.84918(2) 0.03936(11) Uani 1 1 d . . .
Cu2 Cu 1.02992(3) 0.14915(2) 0.80037(2) 0.03803(10) Uani 1 1 d . . .
Cu3 Cu 1.15529(3) 0.21203(2) 0.93119(2) 0.03695(10) Uani 1 1 d . . .
Br1 Br 1.25342(3) 0.21412(3) 0.81867(2) 0.06168(11) Uani 1 1 d . . .
C1A C 1.19044(18) 0.00419(18) 0.72530(16) 0.0373(6) Uani 1 1 d . . .
C1B C 1.3072(2) 0.04132(17) 0.96584(16) 0.0371(6) Uani 1 1 d . . .
C1C C 1.04316(19) 0.32496(16) 0.93090(14) 0.0347(5) Uani 1 1 d . . .
C1D C 0.8957(2) -0.18345(17) 0.97207(11) 0.0543(8) Uani 1 1 d G . .
C2D C 0.8563(2) -0.15217(16) 0.91612(14) 0.0740(13) Uani 1 1 d G . .
H2D H 0.8349 -0.1043 0.9189 0.089 Uiso 1 1 calc R . .
C3D C 0.8488(3) -0.1925(2) 0.85606(12) 0.0871(18) Uani 1 1 d G . .
H3D H 0.8225 -0.1716 0.8186 0.105 Uiso 1 1 calc R . .
C4D C 0.8807(3) -0.2641(2) 0.85193(15) 0.099(2) Uani 1 1 d G . .
H4D H 0.8757 -0.2910 0.8117 0.119 Uiso 1 1 calc R . .
C5D C 0.9201(3) -0.29535(19) 0.90788(19) 0.111(3) Uani 1 1 d G . .
H5D H 0.9415 -0.3433 0.9051 0.133 Uiso 1 1 calc R . .
C6D C 0.9276(3) -0.25504(19) 0.96795(14) 0.0876(19) Uani 1 1 d G . .
H6D H 0.9540 -0.2760 1.0054 0.105 Uiso 1 1 calc R . .
C1E C 0.86961(16) -0.04074(11) 1.04481(14) 0.0503(8) Uani 1 1 d G . .
C2E C 0.92950(14) 0.01368(16) 1.05376(18) 0.0695(11) Uani 1 1 d G . .
H2E H 0.9827 0.0003 1.0663 0.083 Uiso 1 1 calc R . .
C3E C 0.9098(2) 0.08813(14) 1.0439(2) 0.0890(17) Uani 1 1 d G . .
H3E H 0.9499 0.1245 1.0499 0.107 Uiso 1 1 calc R . .
C4E C 0.8302(2) 0.10815(11) 1.0251(2) 0.0835(16) Uani 1 1 d G . .
H4E H 0.8170 0.1580 1.0185 0.100 Uiso 1 1 calc R . .
C5E C 0.77032(17) 0.05373(16) 1.01613(17) 0.0682(12) Uani 1 1 d G . .
H5E H 0.7171 0.0671 1.0035 0.082 Uiso 1 1 calc R . .
C6E C 0.79002(15) -0.02072(14) 1.02600(16) 0.0602(9) Uani 1 1 d G . .
H6E H 0.7500 -0.0571 1.0200 0.072 Uiso 1 1 calc R . .
C1F C 0.81421(19) -0.18178(16) 1.10417(15) 0.0577(9) Uani 1 1 d G . .
C2F C 0.7766(2) -0.14261(16) 1.15668(16) 0.0695(11) Uani 1 1 d G . .
H2F H 0.7915 -0.0935 1.1652 0.083 Uiso 1 1 calc R . .
C3F C 0.7167(3) -0.1768(2) 1.19649(17) 0.0881(17) Uani 1 1 d G . .
H3F H 0.6915 -0.1506 1.2316 0.106 Uiso 1 1 calc R . .
C4F C 0.6944(3) -0.2501(2) 1.1838(2) 0.102(2) Uani 1 1 d G . .
H4F H 0.6544 -0.2730 1.2104 0.123 Uiso 1 1 calc R . .
C5F C 0.7320(3) -0.28929(17) 1.1313(3) 0.113(3) Uani 1 1 d G . .
H5F H 0.7172 -0.3384 1.1228 0.135 Uiso 1 1 calc R . .
C6F C 0.7919(3) -0.25512(16) 1.09146(19) 0.0821(15) Uani 1 1 d G . .
H6F H 0.8171 -0.2813 1.0563 0.099 Uiso 1 1 calc R . .
C1G C 0.99208(13) -0.14949(16) 1.09386(12) 0.0505(8) Uani 1 1 d G . .
C2G C 1.06251(17) -0.12859(17) 1.05835(11) 0.0624(10) Uani 1 1 d G . .
H2G H 1.0582 -0.1115 1.0138 0.075 Uiso 1 1 calc R . .
C3G C 1.13934(14) -0.13323(19) 1.08943(16) 0.0703(12) Uani 1 1 d G . .
H3G H 1.1865 -0.1192 1.0657 0.084 Uiso 1 1 calc R . .
C4G C 1.14575(16) -0.1588(2) 1.15602(16) 0.0795(15) Uani 1 1 d G . .
H4G H 1.1972 -0.1619 1.1768 0.095 Uiso 1 1 calc R . .
C5G C 1.0753(2) -0.1797(2) 1.19153(11) 0.0825(16) Uani 1 1 d G . .
H5G H 1.0796 -0.1968 1.2361 0.099 Uiso 1 1 calc R . .
C6G C 0.99849(17) -0.17503(18) 1.16045(12) 0.0663(11) Uani 1 1 d G . .
H6G H 0.9514 -0.1890 1.1842 0.080 Uiso 1 1 calc R . .
C1H C 0.60662(16) -0.06721(13) 0.90949(10) 0.0453(7) Uani 1 1 d G . .
C2H C 0.64130(18) -0.13789(13) 0.90921(10) 0.0567(9) Uani 1 1 d G . .
H2H H 0.6620 -0.1577 0.8689 0.068 Uiso 1 1 calc R . .
C3H C 0.6451(2) -0.17891(12) 0.96911(14) 0.0660(11) Uani 1 1 d G . .
H3H H 0.6683 -0.2262 0.9689 0.079 Uiso 1 1 calc R . .
C4H C 0.6143(2) -0.14926(16) 1.02929(11) 0.0689(11) Uani 1 1 d G . .
H4H H 0.6168 -0.1767 1.0694 0.083 Uiso 1 1 calc R . .
C5H C 0.5796(2) -0.07857(18) 1.02957(10) 0.0729(13) Uani 1 1 d G . .
H5H H 0.5589 -0.0587 1.0698 0.087 Uiso 1 1 calc R . .
C6H C 0.57575(18) -0.03755(13) 0.96967(13) 0.0599(9) Uani 1 1 d G . .
H6H H 0.5525 0.0097 0.9699 0.072 Uiso 1 1 calc R . .
C1I C 0.69173(13) -0.03418(17) 0.78320(13) 0.0509(8) Uani 1 1 d G . .
C2I C 0.68930(14) -0.07275(17) 0.72190(13) 0.0589(9) Uani 1 1 d G . .
H2I H 0.6393 -0.0901 0.7051 0.071 Uiso 1 1 calc R . .
C3I C 0.7616(2) -0.08533(18) 0.68574(12) 0.0706(12) Uani 1 1 d G . .
H3I H 0.7600 -0.1111 0.6447 0.085 Uiso 1 1 calc R . .
C4I C 0.83641(15) -0.0594(2) 0.71087(18) 0.0840(16) Uani 1 1 d G . .
H4I H 0.8848 -0.0678 0.6867 0.101 Uiso 1 1 calc R . .
C5I C 0.83884(13) -0.0208(2) 0.77217(19) 0.0888(18) Uani 1 1 d G . .
H5I H 0.8889 -0.0034 0.7890 0.107 Uiso 1 1 calc R . .
C6I C 0.76650(17) -0.00820(18) 0.80834(14) 0.0714(12) Uani 1 1 d G . .
H6I H 0.7681 0.0176 0.8493 0.086 Uiso 1 1 calc R . .
C1J C 0.51268(16) -0.05542(15) 0.78361(14) 0.0468(7) Uani 1 1 d G . .
C2J C 0.4847(2) -0.01670(15) 0.72688(17) 0.0733(14) Uani 1 1 d G . .
H2J H 0.5107 0.0271 0.7137 0.088 Uiso 1 1 calc R . .
C3J C 0.4179(2) -0.04343(18) 0.68990(16) 0.0722(13) Uani 1 1 d G . .
H3J H 0.3992 -0.0175 0.6519 0.087 Uiso 1 1 calc R . .
C4J C 0.3791(2) -0.10887(19) 0.70966(19) 0.0711(12) Uani 1 1 d G . .
H4J H 0.3344 -0.1268 0.6849 0.085 Uiso 1 1 calc R . .
C5J C 0.4070(2) -0.14759(19) 0.7664(2) 0.113(3) Uani 1 1 d G . .
H5J H 0.3811 -0.1914 0.7796 0.135 Uiso 1 1 calc R . .
C6J C 0.4739(2) -0.12086(19) 0.80337(17) 0.092(2) Uani 1 1 d G . .
H6J H 0.4926 -0.1468 0.8413 0.111 Uiso 1 1 calc R . .
C1K C 0.57826(17) 0.07759(12) 0.84685(16) 0.0539(8) Uani 1 1 d G . .
C2K C 0.49851(16) 0.09817(17) 0.86469(19) 0.0714(12) Uani 1 1 d G . .
H2K H 0.4564 0.0631 0.8642 0.086 Uiso 1 1 calc R . .
C3K C 0.4817(2) 0.1712(2) 0.8833(2) 0.0853(17) Uani 1 1 d G . .
H3K H 0.4284 0.1850 0.8952 0.102 Uiso 1 1 calc R . .
C4K C 0.5447(3) 0.22365(14) 0.8840(2) 0.099(2) Uani 1 1 d G . .
H4K H 0.5334 0.2725 0.8965 0.119 Uiso 1 1 calc R . .
C5K C 0.6244(2) 0.20307(16) 0.8662(2) 0.098(2) Uani 1 1 d G . .
H5K H 0.6665 0.2382 0.8667 0.118 Uiso 1 1 calc R . .
C6K C 0.64121(16) 0.13005(17) 0.8476(2) 0.0764(13) Uani 1 1 d G . .
H6K H 0.6946 0.1163 0.8357 0.092 Uiso 1 1 calc R . .
C2A C 1.10361(17) 0.01833(15) 0.75560(13) 0.0313(5) Uani 1 1 d . . .
C2B C 1.23289(17) 0.08820(16) 0.99120(14) 0.0328(5) Uani 1 1 d . . .
C2C C 0.99982(18) 0.26012(15) 0.89265(13) 0.0308(5) Uani 1 1 d . . .
C3A C 1.04059(17) 0.04489(15) 0.70240(14) 0.0305(5) Uani 1 1 d . . .
C3B C 1.26523(18) 0.16124(16) 1.02328(14) 0.0337(5) Uani 1 1 d . . .
C3C C 0.96466(17) 0.28523(16) 0.82296(13) 0.0322(5) Uani 1 1 d . . .
O1A O 1.25021(15) 0.02169(18) 0.76334(13) 0.0530(6) Uani 1 1 d . . .
O1B O 1.31097(15) 0.02859(16) 0.90225(12) 0.0482(6) Uani 1 1 d . . .
O1C O 1.11758(16) 0.31326(13) 0.94798(14) 0.0475(5) Uani 1 1 d . . .
O1W O 0.9224(3) 0.0899(2) 0.8705(2) 0.0839(11) Uani 1 1 d . . .
O2A O 0.80214(14) 0.47502(15) 0.83248(12) 0.0441(5) Uani 1 1 d . . .
O2B O 1.35823(16) 0.01820(15) 1.00834(12) 0.0486(6) Uani 1 1 d . . .
O2C O 1.00468(16) 0.38227(13) 0.94433(12) 0.0428(5) Uani 1 1 d . . .
O2W O 1.0426(3) -0.0157(3) 0.92720(19) 0.0949(14) Uani 1 1 d . . .
O3A O 1.10919(12) 0.06984(12) 0.80730(10) 0.0350(4) Uani 1 1 d . . .
O3B O 1.17896(12) 0.10389(11) 0.93875(10) 0.0337(4) Uani 1 1 d . . .
O3C O 1.05352(13) 0.20206(11) 0.88267(10) 0.0347(4) Uani 1 1 d . . .
O4A O 1.07532(16) -0.04924(12) 0.78531(11) 0.0422(5) Uani 1 1 d . . .
H4A H 1.0702 -0.0809 0.7556 0.063 Uiso 1 1 calc R . .
O4B O 1.18996(15) 0.04772(15) 1.04208(12) 0.0461(5) Uani 1 1 d . . .
H4B H 1.2214 0.0382 1.0736 0.069 Uiso 1 1 calc R . .
O4C O 0.93322(15) 0.23390(12) 0.93303(12) 0.0431(5) Uani 1 1 d . . .
H4C H 0.8996 0.2675 0.9384 0.065 Uiso 1 1 calc R . .
O5A O 1.02861(14) 0.00813(12) 0.64980(11) 0.0391(4) Uani 1 1 d . . .
O5B O 1.31553(15) 0.15754(13) 1.07128(12) 0.0444(5) Uani 1 1 d . . .
O5C O 0.92983(15) 0.34618(12) 0.81659(10) 0.0388(4) Uani 1 1 d . . .
O6A O 0.99971(17) 0.10187(14) 0.71568(12) 0.0465(5) Uani 1 1 d . . .
O6B O 1.23934(16) 0.22142(13) 1.00068(13) 0.0481(5) Uani 1 1 d . . .
O6C O 0.9711(2) 0.23926(15) 0.77542(13) 0.0573(7) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1H 1.789(2) . ?
P1 C1K 1.789(2) . ?
P1 C1J 1.790(2) . ?
P1 C1I 1.799(2) . ?
P2 C1G 1.790(2) . ?
P2 C1E 1.802(2) . ?
P2 C1F 1.802(2) . ?
P2 C1D 1.805(2) . ?
Mn1 O5A 2.086(2) 3_756 ?
Mn1 O5B 2.129(2) 4_457 ?
Mn1 O2C 2.133(2) . ?
Mn1 O2A 2.174(2) . ?
Mn1 O2B 2.185(2) 4_457 ?
Mn1 O5C 2.227(2) . ?
Cu1 O1A 1.955(2) . ?
Cu1 O1B 1.959(2) . ?
Cu1 O3A 1.9629(19) . ?
Cu1 O3B 1.978(2) . ?
Cu1 Br1 2.7340(7) . ?
Cu2 O3C 1.9144(19) . ?
Cu2 O3A 1.925(2) . ?
Cu2 O6A 1.931(2) . ?
Cu2 O6C 1.943(2) . ?
Cu3 O3C 1.914(2) . ?
Cu3 O6B 1.936(2) . ?
Cu3 O1C 1.948(2) . ?
Cu3 O3B 1.988(2) . ?
Cu3 Br1 2.7236(6) . ?
C1A O2A 1.256(4) 3_746 ?
C1A O1A 1.264(4) . ?
C1A C2A 1.550(4) . ?
C1B O2B 1.247(4) . ?
C1B O1B 1.271(4) . ?
C1B C2B 1.552(4) . ?
C1C O2C 1.233(4) . ?
C1C O1C 1.270(4) . ?
C1C C2C 1.555(4) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C2I C3I 1.3900 . ?
C3I C4I 1.3900 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C2J C3J 1.3900 . ?
C3J C4J 1.3900 . ?
C4J C5J 1.3900 . ?
C5J C6J 1.3900 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C4K C5K 1.3900 . ?
C5K C6K 1.3900 . ?
C2A O3A 1.377(3) . ?
C2A O4A 1.424(4) . ?
C2A C3A 1.538(4) . ?
C2B O3B 1.380(3) . ?
C2B O4B 1.419(4) . ?
C2B C3B 1.548(4) . ?
C2C O3C 1.374(3) . ?
C2C O4C 1.421(3) . ?
C2C C3C 1.550(4) . ?
C3A O5A 1.242(3) . ?
C3A O6A 1.248(4) . ?
C3B O6B 1.243(4) . ?
C3B O5B 1.248(4) . ?
C3C O5C 1.239(4) . ?
C3C O6C 1.251(4) . ?
O2A C1A 1.256(4) 3_756 ?
O2B Mn1 2.185(2) 4_557 ?
O5A Mn1 2.086(2) 3_746 ?
O5B Mn1 2.129(2) 4_557 ?

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
C1H P1 C1K 109.16(14) . . ?
C1H P1 C1J 108.89(13) . . ?
C1K P1 C1J 108.10(14) . . ?
C1H P1 C1I 107.85(13) . . ?
C1K P1 C1I 113.36(14) . . ?
C1J P1 C1I 109.40(14) . . ?
C1G P2 C1E 110.37(14) . . ?
C1G P2 C1F 110.39(15) . . ?
C1E P2 C1F 108.91(14) . . ?
C1G P2 C1D 108.75(14) . . ?
C1E P2 C1D 110.72(14) . . ?
C1F P2 C1D 107.67(17) . . ?
O5A Mn1 O5B 170.49(9) 3_756 4_457 ?
O5A Mn1 O2C 89.56(9) 3_756 . ?
O5B Mn1 O2C 95.91(10) 4_457 . ?
O5A Mn1 O2A 83.23(8) 3_756 . ?
O5B Mn1 O2A 90.27(10) 4_457 . ?
O2C Mn1 O2A 169.50(9) . . ?
O5A Mn1 O2B 103.88(9) 3_756 4_457 ?
O5B Mn1 O2B 83.72(9) 4_457 4_457 ?
O2C Mn1 O2B 92.38(10) . 4_457 ?
O2A Mn1 O2B 96.74(10) . 4_457 ?
O5A Mn1 O5C 90.37(9) 3_756 . ?
O5B Mn1 O5C 82.72(9) 4_457 . ?
O2C Mn1 O5C 82.01(8) . . ?
O2A Mn1 O5C 90.39(9) . . ?
O2B Mn1 O5C 164.69(9) 4_457 . ?
O1A Cu1 O1B 95.78(10) . . ?
O1A Cu1 O3A 82.89(9) . . ?
O1B Cu1 O3A 156.41(12) . . ?
O1A Cu1 O3B 171.91(12) . . ?
O1B Cu1 O3B 83.95(9) . . ?
O3A Cu1 O3B 94.11(8) . . ?
O1A Cu1 Br1 100.03(10) . . ?
O1B Cu1 Br1 108.44(9) . . ?
O3A Cu1 Br1 94.94(7) . . ?
O3B Cu1 Br1 87.69(6) . . ?
O3C Cu2 O3A 100.08(8) . . ?
O3C Cu2 O6A 175.42(9) . . ?
O3A Cu2 O6A 84.50(9) . . ?
O3C Cu2 O6C 84.07(10) . . ?
O3A Cu2 O6C 164.50(13) . . ?
O6A Cu2 O6C 91.46(10) . . ?
O3C Cu3 O6B 165.02(11) . . ?
O3C Cu3 O1C 84.32(9) . . ?
O6B Cu3 O1C 91.16(10) . . ?
O3C Cu3 O3B 96.43(9) . . ?
O6B Cu3 O3B 84.08(9) . . ?
O1C Cu3 O3B 164.15(11) . . ?
O3C Cu3 Br1 95.80(7) . . ?
O6B Cu3 Br1 99.18(9) . . ?
O1C Cu3 Br1 107.93(9) . . ?
O3B Cu3 Br1 87.78(6) . . ?
Cu3 Br1 Cu1 71.943(16) . . ?
O2A C1A O1A 124.4(3) 3_746 . ?
O2A C1A C2A 120.2(3) 3_746 . ?
O1A C1A C2A 115.4(3) . . ?
O2B C1B O1B 124.4(3) . . ?
O2B C1B C2B 118.8(3) . . ?
O1B C1B C2B 116.8(3) . . ?
O2C C1C O1C 124.2(3) . . ?
O2C C1C C2C 120.1(3) . . ?
O1C C1C C2C 115.6(3) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D P2 120.89(16) . . ?
C6D C1D P2 118.53(17) . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E P2 121.35(16) . . ?
C6E C1E P2 118.61(16) . . ?
C3E C2E C1E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P2 119.89(18) . . ?
C6F C1F P2 120.09(18) . . ?
C1F C2F C3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G P2 118.85(15) . . ?
C6G C1G P2 121.06(15) . . ?
C1G C2G C3G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P1 118.31(14) . . ?
C6H C1H P1 121.61(14) . . ?
C3H C2H C1H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I P1 119.96(16) . . ?
C6I C1I P1 120.04(15) . . ?
C1I C2I C3I 120.0 . . ?
C2I C3I C4I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C4I C5I C6I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J P1 118.58(16) . . ?
C6J C1J P1 121.42(16) . . ?
C3J C2J C1J 120.0 . . ?
C4J C3J C2J 120.0 . . ?
C3J C4J C5J 120.0 . . ?
C6J C5J C4J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K P1 118.12(17) . . ?
C6K C1K P1 121.68(17) . . ?
C3K C2K C1K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
O3A C2A O4A 107.0(2) . . ?
O3A C2A C3A 109.6(2) . . ?
O4A C2A C3A 109.2(2) . . ?
O3A C2A C1A 109.5(2) . . ?
O4A C2A C1A 108.1(2) . . ?
C3A C2A C1A 113.2(2) . . ?
O3B C2B O4B 108.6(2) . . ?
O3B C2B C3B 110.2(2) . . ?
O4B C2B C3B 108.4(2) . . ?
O3B C2B C1B 111.3(2) . . ?
O4B C2B C1B 109.2(2) . . ?
C3B C2B C1B 109.2(2) . . ?
O3C C2C O4C 108.0(2) . . ?
O3C C2C C3C 109.2(2) . . ?
O4C C2C C3C 108.1(2) . . ?
O3C C2C C1C 110.6(2) . . ?
O4C C2C C1C 108.8(2) . . ?
C3C C2C C1C 112.0(2) . . ?
O5A C3A O6A 121.9(3) . . ?
O5A C3A C2A 120.3(2) . . ?
O6A C3A C2A 117.8(2) . . ?
O6B C3B O5B 122.5(3) . . ?
O6B C3B C2B 118.6(2) . . ?
O5B C3B C2B 118.9(3) . . ?
O5C C3C O6C 123.1(3) . . ?
O5C C3C C2C 121.0(2) . . ?
O6C C3C C2C 115.8(2) . . ?
C1A O1A Cu1 114.9(2) . . ?
C1B O1B Cu1 114.8(2) . . ?
C1C O1C Cu3 114.1(2) . . ?
C1A O2A Mn1 128.5(2) 3_756 . ?
C1B O2B Mn1 128.0(2) . 4_557 ?
C1C O2C Mn1 130.0(2) . . ?
C2A O3A Cu2 113.72(16) . . ?
C2A O3A Cu1 111.32(16) . . ?
Cu2 O3A Cu1 129.90(11) . . ?
C2B O3B Cu1 113.00(17) . . ?
C2B O3B Cu3 112.20(17) . . ?
Cu1 O3B Cu3 107.88(10) . . ?
C2C O3C Cu3 113.86(17) . . ?
C2C O3C Cu2 111.81(16) . . ?
Cu3 O3C Cu2 129.74(11) . . ?
C3A O5A Mn1 130.23(19) . 3_746 ?
C3B O5B Mn1 131.8(2) . 4_557 ?
C3C O5C Mn1 128.37(19) . . ?
C3A O6A Cu2 114.00(19) . . ?
C3B O6B Cu3 114.4(2) . . ?
C3C O6C Cu2 113.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        76.19
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_ull2359_sq
_database_code_depnum_ccdc_archive 'CCDC 1532627'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;

_vrf_CHEMW03_ALERT_2_A           
; 
PROBLEM:
The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight          1407.31
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    9.00  108.10
           H         1.01    3.00    3.02
           O        16.00   18.00  287.98
           P        30.97    0.00    0.00
           Co       58.93    1.00   58.93
           Cu       63.55    3.00  190.64
           Br       79.90    1.00   79.90
           Calculated formula weight              728.58
RESPONSE:The structure contains two disordered tetraphenylphosphonium
ions per formula unit. They have been refined by using the Platon SQUEEZE
 procedure (Spek 2003, 2009). These tetraphenylphosphonium cations have 
been included in the unit card for calculation of the correct sum
 formula, density and F(000).
;
_vrf_THETM01_ALERT_3_A           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.3995

RESPONSE: This alert reflect that the crystal is weakly diffracting. 
After several synthetical attempts to obtain better crystals, this 
was the best crystal that we could obtain.
;
_vrf_PLAT201_ALERT_2_B           
;
PROBLEM:Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE:  The carbon atom C1 could not be refined anisotropically since it 
destabilized the refinement.
;
_vrf_PLAT234_ALERT_4_B           
;
PROBLEM:Large Hirshfeld Difference O6 -- C3 .. 0.28 Ang.
RESPONSE:  The two atoms involved in these alert show moderate thermal motion.
They are oriented to the pores,specially the oxygen atom.  Since the pores
are filled with solvent molecules and tetraphenylphosphonium cations,the interaction 
of them with these two affected atoms could make these atoms to have larger ellipsoids.
;
_vrf_PLAT341_ALERT_3_B           
;
PROBLEM:Low Bond Precision on  C-C Bonds ...............     0.04 Ang.  
RESPONSE:The crystal diffracted scarcely,and this affected quality of the data. 
The solvent and the tetraphenylphosphonium cations are severely disordered.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H43 Br Co Cu3 O18 P2'
_chemical_formula_weight         1407.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'

_cell_length_a                   17.9181(7)
_cell_length_b                   17.9181(7)
_cell_length_c                   17.9181(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5752.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    2917
_cell_measurement_theta_min      3.4836
_cell_measurement_theta_max      37.9517


_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2296
_exptl_crystal_size_mid          0.1983
_exptl_crystal_size_min          0.0920
_exptl_absorpt_coefficient_mu    5.423
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8265
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         38.026
_diffrn_reflns_theta_full        38.026
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1021
_reflns_number_gt                885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
'Refined as a 2-component inversion twin., Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+1.0510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(3)
_chemical_absolute_configuration 
;
The chirality arises from the octahedral geometry of the cobalt(II) 
ions as result of the chelating by the mesoxalato ligands which may 
yield Lambda or Delta configuration. In this compound all the Co(II)
ions have the Delta configuration and this gives rise to a M chiral 
network.
;
_refine_ls_number_reflns         1021
_refine_ls_number_parameters     93
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.19836(14) 0.19836(14) 0.19836(14) 0.150(2) Uani 1 3 d S T P . .
Cu1 Cu 0.20336(15) 0.05267(16) 0.13614(14) 0.0839(12) Uani 1 1 d . . . . .
Co1 Co 0.10651(14) -0.10651(14) 0.39349(14) 0.0593(16) Uani 1 3 d S T P . .
O1 O 0.2328(7) -0.0083(7) 0.2200(8) 0.101(4) Uani 1 1 d . . . . .
O2 O 0.1866(6) -0.0669(7) 0.3179(7) 0.090(4) Uani 1 1 d . . . . .
O3 O 0.1068(6) 0.0414(7) 0.1795(7) 0.071(3) Uani 1 1 d . . . . .
O4 O 0.0699(6) -0.0728(8) 0.2011(7) 0.088(4) Uani 1 1 d . . . . .
H4 H 0.064519 -0.105860 0.232296 0.132 Uiso 1 1 calc R U . . .
O5 O 0.3548(8) 0.0387(7) -0.0216(8) 0.093(5) Uani 1 1 d . . . . .
O6 O 0.2969(8) 0.0304(8) 0.0835(8) 0.096(5) Uani 1 1 d D U . . .
C1 C 0.1764(18) -0.0312(13) 0.2624(16) 0.082(8) Uiso 1 1 d . . . . .
C2 C 0.1042(15) -0.0089(14) 0.2354(14) 0.078(7) Uani 1 1 d . . . . .
C3 C 0.2935(17) 0.0521(14) 0.0143(9) 0.124(10) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.840(4) . ?
Br1 Cu1 2.840(4) 9 ?
Br1 Cu1 2.840(4) 5 ?
Cu1 O3 1.907(12) . ?
Cu1 O1 1.931(13) . ?
Cu1 O6 1.965(15) . ?
Cu1 O3 2.002(12) 5 ?
Co1 O5 2.067(15) 2 ?
Co1 O5 2.067(15) 8_545 ?
Co1 O5 2.067(15) 9 ?
Co1 O2 2.096(13) 11_545 ?
Co1 O2 2.096(13) 6 ?
Co1 O2 2.096(13) . ?
O1 C1 1.33(2) . ?
O2 C1 1.20(2) . ?
O3 C2 1.35(2) . ?
O4 C2 1.44(2) . ?
O5 C3 1.29(2) . ?
O6 C3 1.2997(14) . ?
C1 C2 1.44(3) . ?
C2 C3 1.46(3) 9 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 71.37(12) . 9 ?
Cu1 Br1 Cu1 71.37(12) . 5 ?
Cu1 Br1 Cu1 71.37(12) 9 5 ?
O3 Cu1 O1 82.6(6) . . ?
O3 Cu1 O6 161.5(6) . . ?
O1 Cu1 O6 91.5(6) . . ?
O3 Cu1 O3 101.7(8) . 5 ?
O1 Cu1 O3 172.9(6) . 5 ?
O6 Cu1 O3 82.7(6) . 5 ?
O3 Cu1 Br1 84.8(4) . . ?
O1 Cu1 Br1 102.9(4) . . ?
O6 Cu1 Br1 113.7(4) . . ?
O3 Cu1 Br1 83.2(4) 5 . ?
O5 Co1 O5 90.6(6) 2 8_545 ?
O5 Co1 O5 90.6(6) 2 9 ?
O5 Co1 O5 90.6(6) 8_545 9 ?
O5 Co1 O2 175.5(5) 2 11_545 ?
O5 Co1 O2 86.4(5) 8_545 11_545 ?
O5 Co1 O2 92.7(5) 9 11_545 ?
O5 Co1 O2 86.4(5) 2 6 ?
O5 Co1 O2 92.7(5) 8_545 6 ?
O5 Co1 O2 175.5(5) 9 6 ?
O2 Co1 O2 90.5(5) 11_545 6 ?
O5 Co1 O2 92.7(5) 2 . ?
O5 Co1 O2 175.5(5) 8_545 . ?
O5 Co1 O2 86.4(5) 9 . ?
O2 Co1 O2 90.5(5) 11_545 . ?
O2 Co1 O2 90.5(5) 6 . ?
C1 O1 Cu1 114.3(17) . . ?
C1 O2 Co1 127.9(19) . . ?
C2 O3 Cu1 113.9(14) . . ?
C2 O3 Cu1 113.1(14) . 9 ?
Cu1 O3 Cu1 115.9(7) . 9 ?
C3 O5 Co1 122.8(12) . 2_554 ?
C3 O6 Cu1 110.9(18) . . ?
O2 C1 O1 122(3) . . ?
O2 C1 C2 124(3) . . ?
O1 C1 C2 114(3) . . ?
O3 C2 O4 103.3(18) . . ?
O3 C2 C1 114(2) . . ?
O4 C2 C1 108(2) . . ?
O3 C2 C3 111(2) . 9 ?
O4 C2 C3 105.0(19) . 9 ?
C1 C2 C3 114(2) . 9 ?
O5 C3 O6 112(2) . . ?
O5 C3 C2 125.6(17) . 5 ?
O6 C3 C2 120(2) . 5 ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.047



