# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex4
_audit_block_doi                 10.5517/ccdc.csd.cc1mvnvz
_database_code_depnum_ccdc_archive 'CCDC 1515182'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H46 Co2 Gd N O21 P6'
_chemical_formula_weight         1121.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4201(2)
_cell_length_b                   19.5445(4)
_cell_length_c                   16.8392(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.4585(8)
_cell_angle_gamma                90
_cell_volume                     3991.37(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    48742
_cell_measurement_theta_min      2.4245
_cell_measurement_theta_max      28.2635

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.782
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4696
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47232
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9912
_reflns_number_gt                8260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+2.2867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9912
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_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
GD1 Gd 0.29569(2) 0.21781(2) 0.76023(2) 0.02530(4) Uani 1 1 d . . . . .
O1 O 0.47707(13) 0.26108(9) 0.77252(11) 0.0374(4) Uani 1 1 d . . . . .
P1 P 0.59260(5) 0.23990(3) 0.81179(4) 0.03055(13) Uani 1 1 d . . . . .
O7 O 0.65173(16) 0.30335(10) 0.86501(13) 0.0514(5) Uani 1 1 d . . . . .
C6 C 0.5983(3) 0.36655(15) 0.8707(2) 0.0638(9) Uani 1 1 d . . . . .
H6A H 0.592056 0.391449 0.820803 0.096 Uiso 1 1 calc R U . . .
H6B H 0.640513 0.392814 0.914807 0.096 Uiso 1 1 calc R U . . .
H6C H 0.526048 0.358239 0.880452 0.096 Uiso 1 1 calc R U . . .
O8 O 0.66473(15) 0.23481(10) 0.74373(11) 0.0425(4) Uani 1 1 d . . . . .
C7 C 0.6623(3) 0.28994(17) 0.68728(19) 0.0572(8) Uani 1 1 d . . . . .
H7A H 0.587614 0.298031 0.658971 0.086 Uiso 1 1 calc R U . . .
H7B H 0.706215 0.278181 0.648857 0.086 Uiso 1 1 calc R U . . .
H7C H 0.691378 0.330544 0.716204 0.086 Uiso 1 1 calc R U . . .
O2 O 0.40632(13) 0.12443(9) 0.73995(10) 0.0365(4) Uani 1 1 d . . . . .
P2 P 0.51283(5) 0.09217(3) 0.78245(4) 0.03065(13) Uani 1 1 d . . . . .
O9 O 0.58665(14) 0.07470(9) 0.71843(10) 0.0405(4) Uani 1 1 d . . . . .
C8 C 0.5427(3) 0.03669(16) 0.64594(18) 0.0553(8) Uani 1 1 d . . . . .
H8A H 0.542678 -0.011183 0.658696 0.083 Uiso 1 1 calc R U . . .
H8B H 0.587444 0.044323 0.606852 0.083 Uiso 1 1 calc R U . . .
H8C H 0.468641 0.051450 0.623694 0.083 Uiso 1 1 calc R U . . .
O10 O 0.48651(16) 0.01533(9) 0.80770(12) 0.0455(4) Uani 1 1 d . . . . .
C9 C 0.4057(3) 0.00492(17) 0.8558(2) 0.0569(8) Uani 1 1 d . . . . .
H9A H 0.437700 0.014829 0.911773 0.085 Uiso 1 1 calc R U . . .
H9B H 0.381174 -0.041785 0.850895 0.085 Uiso 1 1 calc R U . . .
H9C H 0.344013 0.034733 0.837027 0.085 Uiso 1 1 calc R U . . .
O3 O 0.37371(13) 0.19172(9) 0.89517(10) 0.0365(4) Uani 1 1 d . . . . .
P3 P 0.48877(5) 0.17612(3) 0.94271(3) 0.03254(14) Uani 1 1 d . . . . .
O11 O 0.48018(16) 0.11893(11) 1.00931(12) 0.0535(5) Uani 1 1 d . . . . .
C10 C 0.3923(3) 0.12019(18) 1.0522(2) 0.0605(9) Uani 1 1 d . . . . .
H10A H 0.391487 0.163679 1.078543 0.091 Uiso 1 1 calc R U . . .
H10B H 0.403231 0.084448 1.092201 0.091 Uiso 1 1 calc R U . . .
H10C H 0.323246 0.113303 1.014459 0.091 Uiso 1 1 calc R U . . .
O12 O 0.53315(16) 0.24182(11) 0.99696(12) 0.0543(5) Uani 1 1 d . . . . .
C11 C 0.4623(3) 0.29167(17) 1.0215(2) 0.0689(10) Uani 1 1 d . . . . .
H11A H 0.403598 0.302807 0.976141 0.103 Uiso 1 1 calc R U . . .
H11B H 0.503878 0.332198 1.039923 0.103 Uiso 1 1 calc R U . . .
H11C H 0.431886 0.273405 1.064829 0.103 Uiso 1 1 calc R U . . .
CO1 Co 0.61996(2) 0.14607(2) 0.88219(2) 0.02928(7) Uani 1 1 d . . . . .
C1 C 0.7284(2) 0.13534(18) 0.99436(16) 0.0540(8) Uani 1 1 d . . . . .
H1 H 0.715672 0.151763 1.043368 0.065 Uiso 1 1 calc R U . . .
C2 C 0.7806(2) 0.17067(16) 0.94203(19) 0.0523(8) Uani 1 1 d . . . . .
H2 H 0.808877 0.214811 0.949755 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7834(2) 0.12802(16) 0.87512(17) 0.0469(7) Uani 1 1 d . . . . .
H3 H 0.813279 0.139189 0.830708 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7330(2) 0.06564(16) 0.88717(17) 0.0486(7) Uani 1 1 d . . . . .
H4 H 0.724581 0.027973 0.852624 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6977(2) 0.07040(16) 0.96080(17) 0.0494(7) Uani 1 1 d . . . . .
H5 H 0.660732 0.036690 0.983361 0.059 Uiso 1 1 calc R U . . .
O4 O 0.21724(13) 0.19042(9) 0.62592(10) 0.0356(4) Uani 1 1 d . . . . .
P4 P 0.10777(5) 0.16447(3) 0.57918(4) 0.03498(14) Uani 1 1 d . . . . .
O13 O 0.06110(19) 0.21894(13) 0.50983(13) 0.0705(7) Uani 1 1 d . . . . .
C17 C 0.1262(4) 0.2697(3) 0.4837(3) 0.116(2) Uani 1 1 d . . . . .
H17A H 0.176407 0.288630 0.529889 0.174 Uiso 1 1 calc R U . . .
H17B H 0.079385 0.305345 0.456073 0.174 Uiso 1 1 calc R U . . .
H17C H 0.167158 0.249846 0.447200 0.174 Uiso 1 1 calc R U . . .
O14 O 0.12972(19) 0.09852(12) 0.52875(14) 0.0690(7) Uani 1 1 d . . . . .
C18 C 0.2269(4) 0.0938(3) 0.4965(3) 0.137(3) Uani 1 1 d . . . . .
H18A H 0.213807 0.115168 0.443924 0.205 Uiso 1 1 calc R U . . .
H18B H 0.245515 0.046593 0.491521 0.205 Uiso 1 1 calc R U . . .
H18C H 0.286728 0.116639 0.532378 0.205 Uiso 1 1 calc R U . . .
O5 O 0.19088(14) 0.12097(9) 0.77950(11) 0.0399(4) Uani 1 1 d . . . . .
P5 P 0.08119(5) 0.08990(3) 0.74301(4) 0.03277(13) Uani 1 1 d . . . . .
O15 O 0.10070(17) 0.01020(9) 0.72627(13) 0.0531(5) Uani 1 1 d . . . . .
C19 C 0.1816(3) -0.00948(19) 0.6816(3) 0.0780(11) Uani 1 1 d . . . . .
H19A H 0.148914 -0.009309 0.624429 0.117 Uiso 1 1 calc R U . . .
H19B H 0.208082 -0.054590 0.697789 0.117 Uiso 1 1 calc R U . . .
H19C H 0.241949 0.022267 0.692471 0.117 Uiso 1 1 calc R U . . .
O16 O 0.01138(15) 0.08066(11) 0.81179(11) 0.0481(5) Uani 1 1 d . . . . .
C20 C 0.0627(3) 0.05271(19) 0.88882(19) 0.0707(10) Uani 1 1 d . . . . .
H20A H 0.081501 0.005731 0.882200 0.106 Uiso 1 1 calc R U . . .
H20B H 0.012733 0.055424 0.924994 0.106 Uiso 1 1 calc R U . . .
H20C H 0.128335 0.078159 0.911157 0.106 Uiso 1 1 calc R U . . .
O6 O 0.11186(13) 0.25696(9) 0.74758(10) 0.0358(4) Uani 1 1 d . . . . .
P6 P -0.00139(5) 0.23656(3) 0.70305(4) 0.03186(13) Uani 1 1 d . . . . .
O17 O -0.08161(16) 0.23916(11) 0.76596(14) 0.0559(6) Uani 1 1 d . . . . .
C21 C -0.0778(3) 0.29560(19) 0.8190(2) 0.0680(10) Uani 1 1 d . . . . .
H21A H -0.004282 0.300743 0.850908 0.102 Uiso 1 1 calc R U . . .
H21B H -0.127803 0.287993 0.854364 0.102 Uiso 1 1 calc R U . . .
H21C H -0.098842 0.336383 0.787716 0.102 Uiso 1 1 calc R U . . .
O18 O -0.0516(2) 0.29571(10) 0.64071(14) 0.0658(7) Uani 1 1 d . . . . .
C22 C -0.0058(4) 0.36073(18) 0.6372(3) 0.0947(15) Uani 1 1 d . . . . .
H22A H -0.006757 0.385101 0.686564 0.142 Uiso 1 1 calc R U . . .
H22B H -0.048028 0.385453 0.591773 0.142 Uiso 1 1 calc R U . . .
H22C H 0.068925 0.356253 0.630968 0.142 Uiso 1 1 calc R U . . .
CO2 Co -0.02572(3) 0.13905(2) 0.63975(2) 0.03072(7) Uani 1 1 d . . . . .
C12 C -0.1929(2) 0.12707(16) 0.64153(18) 0.0482(7) Uani 1 1 d . . . . .
H12 H -0.226874 0.144144 0.681520 0.058 Uiso 1 1 calc R U . . .
C13 C -0.1826(2) 0.16105(17) 0.57026(19) 0.0545(8) Uani 1 1 d . . . . .
H13 H -0.208827 0.204683 0.554776 0.065 Uiso 1 1 calc R U . . .
C14 C -0.1270(3) 0.1190(2) 0.52695(17) 0.0608(9) Uani 1 1 d . . . . .
H14 H -0.109526 0.129503 0.477363 0.073 Uiso 1 1 calc R U . . .
C15 C -0.1013(2) 0.05763(17) 0.5703(2) 0.0570(8) Uani 1 1 d . . . . .
H15 H -0.063718 0.020471 0.554895 0.068 Uiso 1 1 calc R U . . .
C16 C -0.1431(2) 0.06292(15) 0.64173(18) 0.0497(7) Uani 1 1 d . . . . .
H16 H -0.138389 0.029612 0.681781 0.060 Uiso 1 1 calc R U . . .
O19 O 0.29766(15) 0.33518(10) 0.82517(11) 0.0431(4) Uani 1 1 d . . . . .
O20 O 0.27920(15) 0.33495(10) 0.69467(11) 0.0427(4) Uani 1 1 d . . . . .
N1 N 0.27875(18) 0.36844(12) 0.75922(16) 0.0467(6) Uani 1 1 d . . . . .
O21 O 0.2605(3) 0.42961(12) 0.75717(18) 0.0905(9) 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
GD1 O4 2.3238(16) . ?
GD1 O3 2.3265(16) . ?
GD1 O2 2.3534(16) . ?
GD1 O5 2.3589(17) . ?
GD1 O1 2.3731(16) . ?
GD1 O6 2.3735(16) . ?
GD1 O20 2.5306(18) . ?
GD1 O19 2.5390(18) . ?
GD1 N1 2.951(2) . ?
O1 P1 1.5028(16) . ?
P1 O8 1.6029(19) . ?
P1 O7 1.6114(19) . ?
P1 CO1 2.1703(7) . ?
O7 C6 1.415(3) . ?
O8 C7 1.433(3) . ?
O2 P2 1.5004(17) . ?
P2 O9 1.5956(18) . ?
P2 O10 1.6134(19) . ?
P2 CO1 2.1765(7) . ?
O9 C8 1.433(3) . ?
O10 C9 1.434(3) . ?
O3 P3 1.5107(17) . ?
P3 O12 1.603(2) . ?
P3 O11 1.6032(19) . ?
P3 CO1 2.1806(7) . ?
O11 C10 1.433(3) . ?
O12 C11 1.432(4) . ?
CO1 C5 2.079(3) . ?
CO1 C1 2.080(3) . ?
CO1 C2 2.088(3) . ?
CO1 C3 2.088(3) . ?
CO1 C4 2.097(3) . ?
C1 C2 1.386(4) . ?
C1 C5 1.408(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.405(4) . ?
O4 P4 1.5046(17) . ?
P4 O13 1.594(2) . ?
P4 O14 1.599(2) . ?
P4 CO2 2.1831(7) . ?
O13 C17 1.410(4) . ?
O14 C18 1.430(4) . ?
O5 P5 1.4971(17) . ?
P5 O16 1.5999(19) . ?
P5 O15 1.611(2) . ?
P5 CO2 2.1709(7) . ?
O15 C19 1.432(4) . ?
O16 C20 1.425(4) . ?
O6 P6 1.4982(16) . ?
P6 O18 1.595(2) . ?
P6 O17 1.604(2) . ?
P6 CO2 2.1727(7) . ?
O17 C21 1.414(4) . ?
O18 C22 1.399(4) . ?
CO2 C15 2.075(3) . ?
CO2 C14 2.077(3) . ?
CO2 C16 2.089(3) . ?
CO2 C13 2.090(3) . ?
CO2 C12 2.097(3) . ?
C12 C16 1.398(4) . ?
C12 C13 1.402(4) . ?
C13 C14 1.379(5) . ?
C14 C15 1.405(5) . ?
C15 C16 1.413(4) . ?
O19 N1 1.264(3) . ?
O20 N1 1.270(3) . ?
N1 O21 1.216(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 GD1 O3 154.02(7) . . ?
O4 GD1 O2 79.36(6) . . ?
O3 GD1 O2 80.71(6) . . ?
O4 GD1 O5 79.69(6) . . ?
O3 GD1 O5 79.38(6) . . ?
O2 GD1 O5 75.79(7) . . ?
O4 GD1 O1 110.97(6) . . ?
O3 GD1 O1 78.77(6) . . ?
O2 GD1 O1 73.50(6) . . ?
O5 GD1 O1 144.64(6) . . ?
O4 GD1 O6 78.10(6) . . ?
O3 GD1 O6 110.38(6) . . ?
O2 GD1 O6 144.83(6) . . ?
O5 GD1 O6 73.88(6) . . ?
O1 GD1 O6 140.32(6) . . ?
O4 GD1 O20 78.84(6) . . ?
O3 GD1 O20 127.00(6) . . ?
O2 GD1 O20 129.28(6) . . ?
O5 GD1 O20 142.26(6) . . ?
O1 GD1 O20 72.64(6) . . ?
O6 GD1 O20 71.55(6) . . ?
O4 GD1 O19 126.19(6) . . ?
O3 GD1 O19 79.28(6) . . ?
O2 GD1 O19 144.24(6) . . ?
O5 GD1 O19 128.32(6) . . ?
O1 GD1 O19 73.72(6) . . ?
O6 GD1 O19 70.56(6) . . ?
O20 GD1 O19 50.43(6) . . ?
O4 GD1 N1 102.11(7) . . ?
O3 GD1 N1 103.79(7) . . ?
O2 GD1 N1 144.68(6) . . ?
O5 GD1 N1 139.50(6) . . ?
O1 GD1 N1 73.15(6) . . ?
O6 GD1 N1 67.17(6) . . ?
O20 GD1 N1 25.33(6) . . ?
O19 GD1 N1 25.22(6) . . ?
P1 O1 GD1 137.62(10) . . ?
O1 P1 O8 109.29(10) . . ?
O1 P1 O7 108.06(10) . . ?
O8 P1 O7 100.80(11) . . ?
O1 P1 CO1 119.68(7) . . ?
O8 P1 CO1 107.00(7) . . ?
O7 P1 CO1 110.35(8) . . ?
C6 O7 P1 123.05(19) . . ?
C7 O8 P1 119.51(18) . . ?
P2 O2 GD1 137.65(10) . . ?
O2 P2 O9 110.10(10) . . ?
O2 P2 O10 108.00(10) . . ?
O9 P2 O10 99.07(10) . . ?
O2 P2 CO1 119.61(7) . . ?
O9 P2 CO1 106.27(7) . . ?
O10 P2 CO1 111.84(8) . . ?
C8 O9 P2 121.20(18) . . ?
C9 O10 P2 119.16(18) . . ?
P3 O3 GD1 135.14(10) . . ?
O3 P3 O12 108.06(11) . . ?
O3 P3 O11 108.25(11) . . ?
O12 P3 O11 103.09(12) . . ?
O3 P3 CO1 121.57(7) . . ?
O12 P3 CO1 106.40(8) . . ?
O11 P3 CO1 107.96(7) . . ?
C10 O11 P3 120.88(18) . . ?
C11 O12 P3 123.5(2) . . ?
C5 CO1 C1 39.58(12) . . ?
C5 CO1 C2 65.93(12) . . ?
C1 CO1 C2 38.85(12) . . ?
C5 CO1 C3 65.95(11) . . ?
C1 CO1 C3 65.69(11) . . ?
C2 CO1 C3 39.40(12) . . ?
C5 CO1 C4 39.31(11) . . ?
C1 CO1 C4 65.90(11) . . ?
C2 CO1 C4 65.89(12) . . ?
C3 CO1 C4 39.22(12) . . ?
C5 CO1 P1 161.01(9) . . ?
C1 CO1 P1 125.14(10) . . ?
C2 CO1 P1 95.15(9) . . ?
C3 CO1 P1 98.70(9) . . ?
C4 CO1 P1 132.82(9) . . ?
C5 CO1 P2 105.65(9) . . ?
C1 CO1 P2 145.10(10) . . ?
C2 CO1 P2 147.71(9) . . ?
C3 CO1 P2 108.31(9) . . ?
C4 CO1 P2 87.74(8) . . ?
P1 CO1 P2 89.42(3) . . ?
C5 CO1 P3 100.68(8) . . ?
C1 CO1 P3 90.30(8) . . ?
C2 CO1 P3 116.42(9) . . ?
C3 CO1 P3 154.88(8) . . ?
C4 CO1 P3 138.12(9) . . ?
P1 CO1 P3 89.02(3) . . ?
P2 CO1 P3 95.56(3) . . ?
C2 C1 C5 108.5(3) . . ?
C2 C1 CO1 70.88(16) . . ?
C5 C1 CO1 70.15(15) . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 CO1 70.27(16) . . ?
C3 C2 CO1 70.32(15) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 CO1 70.74(15) . . ?
C2 C3 CO1 70.28(15) . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 CO1 69.62(15) . . ?
C3 C4 CO1 70.04(15) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 CO1 71.07(15) . . ?
C1 C5 CO1 70.27(15) . . ?
P4 O4 GD1 136.77(10) . . ?
O4 P4 O13 107.63(11) . . ?
O4 P4 O14 108.13(11) . . ?
O13 P4 O14 103.06(14) . . ?
O4 P4 CO2 121.60(7) . . ?
O13 P4 CO2 107.55(10) . . ?
O14 P4 CO2 107.36(8) . . ?
C17 O13 P4 123.8(2) . . ?
C18 O14 P4 120.5(2) . . ?
P5 O5 GD1 138.53(10) . . ?
O5 P5 O16 109.63(11) . . ?
O5 P5 O15 107.83(11) . . ?
O16 P5 O15 98.22(11) . . ?
O5 P5 CO2 119.63(7) . . ?
O16 P5 CO2 107.24(8) . . ?
O15 P5 CO2 112.15(8) . . ?
C19 O15 P5 120.1(2) . . ?
C20 O16 P5 119.8(2) . . ?
P6 O6 GD1 137.75(10) . . ?
O6 P6 O18 109.15(11) . . ?
O6 P6 O17 108.11(10) . . ?
O18 P6 O17 101.62(14) . . ?
O6 P6 CO2 119.68(7) . . ?
O18 P6 CO2 108.63(9) . . ?
O17 P6 CO2 108.13(8) . . ?
C21 O17 P6 120.1(2) . . ?
C22 O18 P6 125.5(2) . . ?
C15 CO2 C14 39.55(13) . . ?
C15 CO2 C16 39.68(12) . . ?
C14 CO2 C16 65.98(12) . . ?
C15 CO2 C13 65.70(13) . . ?
C14 CO2 C13 38.64(13) . . ?
C16 CO2 C13 65.52(12) . . ?
C15 CO2 C12 66.01(12) . . ?
C14 CO2 C12 65.51(12) . . ?
C16 CO2 C12 39.02(12) . . ?
C13 CO2 C12 39.12(12) . . ?
C15 CO2 P5 103.66(11) . . ?
C14 CO2 P5 142.58(11) . . ?
C16 CO2 P5 88.88(8) . . ?
C13 CO2 P5 151.03(9) . . ?
C12 CO2 P5 112.07(9) . . ?
C15 CO2 P6 161.29(9) . . ?
C14 CO2 P6 127.36(11) . . ?
C16 CO2 P6 129.85(9) . . ?
C13 CO2 P6 96.23(9) . . ?
C12 CO2 P6 97.14(9) . . ?
P5 CO2 P6 89.94(3) . . ?
C15 CO2 P4 102.00(9) . . ?
C14 CO2 P4 89.25(9) . . ?
C16 CO2 P4 140.61(9) . . ?
C13 CO2 P4 113.70(10) . . ?
C12 CO2 P4 152.45(9) . . ?
P5 CO2 P4 94.58(3) . . ?
P6 CO2 P4 89.45(3) . . ?
C16 C12 C13 107.7(3) . . ?
C16 C12 CO2 70.18(16) . . ?
C13 C12 CO2 70.17(16) . . ?
C14 C13 C12 108.6(3) . . ?
C14 C13 CO2 70.18(17) . . ?
C12 C13 CO2 70.72(16) . . ?
C13 C14 C15 108.5(3) . . ?
C13 C14 CO2 71.17(16) . . ?
C15 C14 CO2 70.16(16) . . ?
C14 C15 C16 107.2(3) . . ?
C14 C15 CO2 70.29(16) . . ?
C16 C15 CO2 70.67(15) . . ?
C12 C16 C15 107.9(3) . . ?
C12 C16 CO2 70.80(16) . . ?
C15 C16 CO2 69.65(16) . . ?
N1 O19 GD1 95.94(14) . . ?
N1 O20 GD1 96.19(15) . . ?
O21 N1 O19 121.9(3) . . ?
O21 N1 O20 121.2(3) . . ?
O19 N1 O20 116.9(2) . . ?
O21 N1 GD1 173.5(2) . . ?
O19 N1 GD1 58.84(12) . . ?
O20 N1 GD1 58.49(12) . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_complex1
_audit_block_doi                 10.5517/ccdc.csd.cc1mvnrw
_database_code_depnum_ccdc_archive 'CCDC 1515179'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H50 Co2 Er F6 O20 P7'
_chemical_formula_weight         1250.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.091(6)
_cell_length_b                   21.203(12)
_cell_length_c                   9.340(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2196(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3792
_cell_measurement_theta_min      2.387
_cell_measurement_theta_max      27.871

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             1246
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.990
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_T_max  0.6626
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega & phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7901
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         29.189
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             5119
_reflns_number_gt                4564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_fraction_full    0.954

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

_computing_data_collection       'Bruker SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+7.5305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.980(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5119
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
ER1 Er 0.500000 0.000000 0.68585(5) 0.02638(17) Uani 1 2 d S T P . .
O1 O 0.5999(8) 0.0520(4) 0.8619(9) 0.0399(19) Uani 1 1 d . . . . .
P1 P 0.6195(3) 0.11827(14) 0.9120(4) 0.0396(7) Uani 1 1 d . . . . .
O4 O 0.7574(10) 0.1359(5) 0.8863(17) 0.084(4) Uani 1 1 d . . . . .
O5 O 0.6084(15) 0.1196(6) 1.0840(12) 0.090(4) Uani 1 1 d . . . . .
C6 C 0.8494(19) 0.0914(10) 0.876(4) 0.131(11) Uani 1 1 d . . . . .
H6A H 0.869328 0.076142 0.969835 0.197 Uiso 1 1 calc R U . . .
H6B H 0.919275 0.110460 0.833509 0.197 Uiso 1 1 calc R U . . .
H6C H 0.822991 0.056792 0.817471 0.197 Uiso 1 1 calc R U . . .
C7 C 0.618(4) 0.0678(13) 1.169(2) 0.184(18) Uani 1 1 d . . . . .
H7A H 0.583617 0.032016 1.121670 0.276 Uiso 1 1 calc R U . . .
H7B H 0.576064 0.075159 1.257680 0.276 Uiso 1 1 calc R U . . .
H7C H 0.701690 0.059724 1.189186 0.276 Uiso 1 1 calc R U . . .
O2 O 0.3545(7) 0.0722(4) 0.7552(8) 0.0371(18) Uani 1 1 d . . . . .
P2 P 0.3519(3) 0.13547(14) 0.8295(4) 0.0374(6) Uani 1 1 d . . . . .
O6 O 0.3171(11) 0.1266(5) 0.9965(12) 0.073(4) Uani 1 1 d . . . . .
O7 O 0.2380(10) 0.1732(5) 0.7724(16) 0.084(4) Uani 1 1 d . . . . .
C8 C 0.2327(19) 0.0825(7) 1.041(2) 0.085(6) Uani 1 1 d . . . . .
H8A H 0.254691 0.041608 1.005156 0.127 Uiso 1 1 calc R U . . .
H8B H 0.154638 0.093835 1.004743 0.127 Uiso 1 1 calc R U . . .
H8C H 0.230330 0.081387 1.143649 0.127 Uiso 1 1 calc R U . . .
C9 C 0.1575(18) 0.1549(9) 0.668(2) 0.090(6) Uani 1 1 d . . . . .
H9A H 0.197240 0.127759 0.601105 0.135 Uiso 1 1 calc R U . . .
H9B H 0.127388 0.191515 0.619653 0.135 Uiso 1 1 calc R U . . .
H9C H 0.091581 0.132696 0.712035 0.135 Uiso 1 1 calc R U . . .
O3 O 0.5602(8) 0.0947(4) 0.5755(8) 0.0391(18) Uani 1 1 d . . . . .
P3 P 0.5490(3) 0.16402(14) 0.6086(3) 0.0413(7) Uani 1 1 d . . . . .
O8 O 0.4459(14) 0.1937(6) 0.5083(11) 0.094(5) Uani 1 1 d . . . . .
O9 O 0.6626(14) 0.1989(5) 0.5454(16) 0.102(5) Uani 1 1 d . . . . .
C10 C 0.426(3) 0.1778(12) 0.370(2) 0.124(10) Uani 1 1 d . . . . .
H10A H 0.501645 0.172871 0.321266 0.185 Uiso 1 1 calc R U . . .
H10B H 0.379894 0.210416 0.323868 0.185 Uiso 1 1 calc R U . . .
H10C H 0.381895 0.138828 0.365765 0.185 Uiso 1 1 calc R U . . .
C11 C 0.771(2) 0.1726(13) 0.510(4) 0.141(13) Uani 1 1 d . . . . .
H11A H 0.757875 0.132407 0.465379 0.211 Uiso 1 1 calc R U . . .
H11B H 0.818508 0.167025 0.595040 0.211 Uiso 1 1 calc R U . . .
H11C H 0.812930 0.199901 0.444848 0.211 Uiso 1 1 calc R U . . .
O10 O 0.6462(9) -0.0147(4) 0.4898(10) 0.059(3) Uani 1 1 d . . . . .
CO1 Co 0.51113(16) 0.19430(6) 0.82501(14) 0.0320(3) Uani 1 1 d . . . . .
C1 C 0.5182(19) 0.2887(6) 0.7611(16) 0.061(4) Uani 1 1 d . . . . .
H1 H 0.520323 0.302814 0.666835 0.074 Uiso 1 1 calc R U . . .
C2 C 0.6176(17) 0.2744(7) 0.848(2) 0.070(5) Uani 1 1 d . . . . .
H2 H 0.697578 0.277502 0.818575 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5804(18) 0.2549(7) 0.982(2) 0.066(5) Uani 1 1 d . . . . .
H3 H 0.629749 0.242862 1.058132 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4570(17) 0.2570(7) 0.982(2) 0.062(5) Uani 1 1 d . . . . .
H4 H 0.407420 0.246720 1.059284 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4163(18) 0.2779(7) 0.843(3) 0.073(6) Uani 1 1 d . . . . .
H5 H 0.336773 0.282970 0.813537 0.087 Uiso 1 1 calc R U . . .
P4 P 1.000000 0.000000 0.3877(6) 0.0639(12) Uani 1 2 d S T P . .
F1 F 1.000000 0.000000 0.542(2) 0.34(3) Uani 1 2 d S T P . .
F2 F 0.896(2) 0.0364(13) 0.386(5) 0.33(2) Uani 1 1 d . . . . .
F3 F 1.0788(19) 0.0600(8) 0.392(2) 0.182(10) Uani 1 1 d . . . . .
F4 F 1.000000 0.000000 0.229(3) 0.257(18) Uani 1 2 d S T P . .


_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
ER1 O1 2.269(7) . ?
ER1 O1 2.269(7) 2_655 ?
ER1 O2 2.316(8) . ?
ER1 O2 2.316(8) 2_655 ?
ER1 O3 2.353(8) . ?
ER1 O3 2.353(8) 2_655 ?
ER1 O10 2.466(9) . ?
ER1 O10 2.466(9) 2_655 ?
O1 P1 1.496(8) . ?
P1 O4 1.593(12) . ?
P1 O5 1.611(12) . ?
P1 CO1 2.169(4) . ?
O4 C6 1.39(2) . ?
O5 C7 1.36(2) . ?
O2 P2 1.512(8) . ?
P2 O7 1.588(11) . ?
P2 O6 1.617(11) . ?
P2 CO1 2.163(4) . ?
O6 C8 1.387(18) . ?
O7 C9 1.37(2) . ?
O3 P3 1.507(8) . ?
P3 O9 1.575(11) . ?
P3 O8 1.607(12) . ?
P3 CO1 2.162(3) . ?
O8 C10 1.36(2) . ?
O9 C11 1.37(2) . ?
CO1 C5 2.067(14) . ?
CO1 C4 2.071(14) . ?
CO1 C2 2.079(14) . ?
CO1 C1 2.090(13) . ?
CO1 C3 2.099(17) . ?
C1 C5 1.38(3) . ?
C1 C2 1.40(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.37(2) . ?
C4 C5 1.45(3) . ?
P4 F2 1.39(2) 2_755 ?
P4 F2 1.39(2) . ?
P4 F1 1.44(2) . ?
P4 F4 1.49(3) . ?
P4 F3 1.543(14) 2_755 ?
P4 F3 1.543(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 ER1 O1 87.1(4) . 2_655 ?
O1 ER1 O2 79.4(3) . . ?
O1 ER1 O2 77.2(3) 2_655 . ?
O1 ER1 O2 77.2(3) . 2_655 ?
O1 ER1 O2 79.4(3) 2_655 2_655 ?
O2 ER1 O2 147.5(4) . 2_655 ?
O1 ER1 O3 76.4(3) . . ?
O1 ER1 O3 150.5(3) 2_655 . ?
O2 ER1 O3 75.9(3) . . ?
O2 ER1 O3 119.2(3) 2_655 . ?
O1 ER1 O3 150.5(3) . 2_655 ?
O1 ER1 O3 76.4(3) 2_655 2_655 ?
O2 ER1 O3 119.2(3) . 2_655 ?
O2 ER1 O3 75.9(3) 2_655 2_655 ?
O3 ER1 O3 128.1(4) . 2_655 ?
O1 ER1 O10 106.2(4) . . ?
O1 ER1 O10 142.9(3) 2_655 . ?
O2 ER1 O10 138.5(3) . . ?
O2 ER1 O10 70.5(3) 2_655 . ?
O3 ER1 O10 66.2(3) . . ?
O3 ER1 O10 75.7(3) 2_655 . ?
O1 ER1 O10 142.9(3) . 2_655 ?
O1 ER1 O10 106.2(4) 2_655 2_655 ?
O2 ER1 O10 70.5(3) . 2_655 ?
O2 ER1 O10 138.5(3) 2_655 2_655 ?
O3 ER1 O10 75.7(3) . 2_655 ?
O3 ER1 O10 66.2(3) 2_655 2_655 ?
O10 ER1 O10 84.1(5) . 2_655 ?
P1 O1 ER1 138.9(5) . . ?
O1 P1 O4 108.2(6) . . ?
O1 P1 O5 108.5(6) . . ?
O4 P1 O5 102.7(8) . . ?
O1 P1 CO1 120.0(3) . . ?
O4 P1 CO1 107.5(5) . . ?
O5 P1 CO1 108.5(5) . . ?
C6 O4 P1 123.6(11) . . ?
C7 O5 P1 124.3(12) . . ?
P2 O2 ER1 136.8(5) . . ?
O2 P2 O7 107.9(5) . . ?
O2 P2 O6 110.2(5) . . ?
O7 P2 O6 101.1(8) . . ?
O2 P2 CO1 119.2(3) . . ?
O7 P2 CO1 110.7(5) . . ?
O6 P2 CO1 106.3(4) . . ?
C8 O6 P2 121.9(11) . . ?
C9 O7 P2 127.8(11) . . ?
P3 O3 ER1 136.0(4) . . ?
O3 P3 O9 108.4(6) . . ?
O3 P3 O8 108.7(6) . . ?
O9 P3 O8 99.6(9) . . ?
O3 P3 CO1 119.8(3) . . ?
O9 P3 CO1 111.5(6) . . ?
O8 P3 CO1 106.9(4) . . ?
C10 O8 P3 125.2(13) . . ?
C11 O9 P3 127.1(14) . . ?
C5 CO1 C4 41.0(8) . . ?
C5 CO1 C2 65.2(7) . . ?
C4 CO1 C2 64.4(8) . . ?
C5 CO1 C1 38.8(7) . . ?
C4 CO1 C1 66.4(7) . . ?
C2 CO1 C1 39.2(7) . . ?
C5 CO1 C3 66.7(7) . . ?
C4 CO1 C3 38.3(7) . . ?
C2 CO1 C3 38.8(8) . . ?
C1 CO1 C3 66.4(7) . . ?
C5 CO1 P3 115.4(7) . . ?
C4 CO1 P3 155.6(6) . . ?
C2 CO1 P3 103.1(6) . . ?
C1 CO1 P3 90.6(4) . . ?
C3 CO1 P3 140.0(6) . . ?
C5 CO1 P2 94.4(6) . . ?
C4 CO1 P2 96.9(5) . . ?
C2 CO1 P2 158.9(6) . . ?
C1 CO1 P2 126.1(6) . . ?
C3 CO1 P2 129.7(6) . . ?
P3 CO1 P2 90.33(14) . . ?
C5 CO1 P1 152.8(7) . . ?
C4 CO1 P1 111.8(6) . . ?
C2 CO1 P1 104.8(6) . . ?
C1 CO1 P1 142.9(6) . . ?
C3 CO1 P1 89.4(5) . . ?
P3 CO1 P1 91.25(14) . . ?
P2 CO1 P1 90.94(14) . . ?
C5 C1 C2 106.8(14) . . ?
C5 C1 CO1 69.7(8) . . ?
C2 C1 CO1 69.9(8) . . ?
C3 C2 C1 110.8(17) . . ?
C3 C2 CO1 71.4(9) . . ?
C1 C2 CO1 70.8(9) . . ?
C4 C3 C2 107(2) . . ?
C4 C3 CO1 69.7(11) . . ?
C2 C3 CO1 69.8(10) . . ?
C3 C4 C5 108.7(19) . . ?
C3 C4 CO1 71.9(11) . . ?
C5 C4 CO1 69.3(9) . . ?
C1 C5 C4 107.1(15) . . ?
C1 C5 CO1 71.5(9) . . ?
C4 C5 CO1 69.7(8) . . ?
F2 P4 F2 179(4) 2_755 . ?
F2 P4 F1 91(2) 2_755 . ?
F2 P4 F1 91(2) . . ?
F2 P4 F4 89(2) 2_755 . ?
F2 P4 F4 89(2) . . ?
F1 P4 F4 180.0 . . ?
F2 P4 F3 90.8(15) 2_755 2_755 ?
F2 P4 F3 89.2(15) . 2_755 ?
F1 P4 F3 88.4(9) . 2_755 ?
F4 P4 F3 91.6(9) . 2_755 ?
F2 P4 F3 89.2(15) 2_755 . ?
F2 P4 F3 90.8(15) . . ?
F1 P4 F3 88.4(9) . . ?
F4 P4 F3 91.6(9) . . ?
F3 P4 F3 176.7(18) 2_755 . ?

_refine_diff_density_max         1.460
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_complex3
_audit_block_doi                 10.5517/ccdc.csd.cc1mvnty
_database_code_depnum_ccdc_archive 'CCDC 1515181'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H50 Co2 F6 Gd O20 P7'
_chemical_formula_weight         1240.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.1145(2)
_cell_length_b                   21.3469(3)
_cell_length_c                   9.32870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2213.33(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    29652
_cell_measurement_theta_min      4.3825
_cell_measurement_theta_max      26.0835

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             1238
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.569
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29184
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5502
_reflns_number_gt                4971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.5857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5502
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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
GD1 Gd 0.500000 0.000000 0.68366(3) 0.02831(9) Uani 1 2 d S T P . .
O1 O 0.6015(4) 0.05324(16) 0.8634(4) 0.0424(9) Uani 1 1 d . . . . .
P1 P 0.62033(14) 0.11916(6) 0.91267(17) 0.0411(3) Uani 1 1 d . . . . .
O4 O 0.7577(4) 0.1368(2) 0.8877(8) 0.0824(18) Uani 1 1 d . . . . .
O5 O 0.6096(6) 0.1213(2) 1.0834(5) 0.091(2) Uani 1 1 d . . . . .
C6 C 0.8511(8) 0.0926(4) 0.8821(17) 0.141(5) Uani 1 1 d . . . . .
H6A H 0.857453 0.071753 0.972927 0.211 Uiso 1 1 calc R U . . .
H6B H 0.925527 0.113546 0.861051 0.211 Uiso 1 1 calc R U . . .
H6C H 0.834311 0.062450 0.808528 0.211 Uiso 1 1 calc R U . . .
C7 C 0.6216(14) 0.0707(6) 1.1698(10) 0.169(7) Uani 1 1 d . . . . .
H7A H 0.587503 0.034631 1.123600 0.253 Uiso 1 1 calc R U . . .
H7B H 0.580478 0.078211 1.258602 0.253 Uiso 1 1 calc R U . . .
H7C H 0.705390 0.063361 1.188338 0.253 Uiso 1 1 calc R U . . .
O2 O 0.3541(3) 0.07351(16) 0.7558(4) 0.0385(8) Uani 1 1 d . . . . .
P2 P 0.35255(12) 0.13662(6) 0.82922(18) 0.0385(3) Uani 1 1 d . . . . .
O6 O 0.3173(5) 0.1278(2) 0.9945(6) 0.0750(16) Uani 1 1 d . . . . .
O7 O 0.2404(4) 0.1751(2) 0.7693(7) 0.087(2) Uani 1 1 d . . . . .
C8 C 0.2354(9) 0.0838(3) 1.0404(9) 0.085(3) Uani 1 1 d . . . . .
H8A H 0.260289 0.042973 1.008749 0.127 Uiso 1 1 calc R U . . .
H8B H 0.157652 0.093239 1.001245 0.127 Uiso 1 1 calc R U . . .
H8C H 0.231246 0.084375 1.143163 0.127 Uiso 1 1 calc R U . . .
C9 C 0.1576(8) 0.1561(4) 0.6682(11) 0.094(3) Uani 1 1 d . . . . .
H9A H 0.197348 0.150009 0.577907 0.142 Uiso 1 1 calc R U . . .
H9B H 0.096622 0.187648 0.658033 0.142 Uiso 1 1 calc R U . . .
H9C H 0.121273 0.117514 0.698305 0.142 Uiso 1 1 calc R U . . .
O3 O 0.5605(3) 0.09620(16) 0.5723(4) 0.0416(9) Uani 1 1 d . . . . .
P3 P 0.55027(14) 0.16475(6) 0.60785(17) 0.0427(4) Uani 1 1 d . . . . .
O8 O 0.4493(6) 0.1952(2) 0.5079(6) 0.093(2) Uani 1 1 d . . . . .
O9 O 0.6646(6) 0.1994(2) 0.5462(7) 0.102(2) Uani 1 1 d . . . . .
C10 C 0.4254(11) 0.1789(5) 0.3709(9) 0.129(5) Uani 1 1 d . . . . .
H10A H 0.498847 0.178382 0.316729 0.194 Uiso 1 1 calc R U . . .
H10B H 0.370905 0.208787 0.329517 0.194 Uiso 1 1 calc R U . . .
H10C H 0.389423 0.138055 0.368961 0.194 Uiso 1 1 calc R U . . .
C11 C 0.7688(10) 0.1741(5) 0.5079(18) 0.149(6) Uani 1 1 d . . . . .
H11A H 0.759254 0.129634 0.497305 0.224 Uiso 1 1 calc R U . . .
H11B H 0.828039 0.182511 0.580269 0.224 Uiso 1 1 calc R U . . .
H11C H 0.794485 0.191835 0.418446 0.224 Uiso 1 1 calc R U . . .
O10 O 0.6511(4) -0.0146(2) 0.4866(5) 0.0631(13) Uani 1 1 d . . . . .
CO1 Co 0.51227(7) 0.19461(3) 0.82435(7) 0.03428(16) Uani 1 1 d . . . . .
C1 C 0.5222(7) 0.2887(3) 0.7603(8) 0.0593(19) Uani 1 1 d . . . . .
H1 H 0.524554 0.303044 0.666274 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6208(7) 0.2728(3) 0.8464(11) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.700865 0.274244 0.817535 0.082 Uiso 1 1 calc R U . . .
C3 C 0.5816(8) 0.2545(3) 0.9808(11) 0.077(3) Uani 1 1 d . . . . .
H3 H 0.629764 0.242418 1.057482 0.092 Uiso 1 1 calc R U . . .
C4 C 0.4569(8) 0.2576(3) 0.9800(9) 0.067(2) Uani 1 1 d . . . . .
H4 H 0.405866 0.247519 1.055512 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4220(7) 0.2789(3) 0.8419(12) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.343185 0.285254 0.811790 0.086 Uiso 1 1 calc R U . . .
P4 P 1.000000 0.000000 0.3857(3) 0.0691(6) Uani 1 2 d S T P . .
F1 F 1.000000 0.000000 0.5375(11) 0.353(14) Uani 1 2 d S T P . .
F2 F 0.8970(9) 0.0392(5) 0.396(2) 0.328(11) Uani 1 1 d . . . . .
F3 F 1.0797(8) 0.0594(4) 0.3867(11) 0.182(4) Uani 1 1 d . . . . .
F4 F 1.000000 0.000000 0.2303(13) 0.277(9) Uani 1 2 d S T P . .


_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
GD1 O1 2.319(4) . ?
GD1 O1 2.319(4) 2_655 ?
GD1 O2 2.355(3) . ?
GD1 O2 2.355(3) 2_655 ?
GD1 O3 2.398(3) 2_655 ?
GD1 O3 2.398(4) . ?
GD1 O10 2.510(4) . ?
GD1 O10 2.510(4) 2_655 ?
O1 P1 1.495(4) . ?
P1 O4 1.589(5) . ?
P1 O5 1.598(5) . ?
P1 CO1 2.1715(16) . ?
O4 C6 1.403(9) . ?
O5 C7 1.354(10) . ?
O2 P2 1.511(3) . ?
P2 O7 1.594(5) . ?
P2 O6 1.602(5) . ?
P2 CO1 2.1647(15) . ?
O6 C8 1.376(8) . ?
O7 C9 1.378(9) . ?
O3 P3 1.505(4) . ?
P3 O9 1.578(5) . ?
P3 O8 1.598(5) . ?
P3 CO1 2.1596(17) . ?
O8 C10 1.351(9) . ?
O9 C11 1.326(11) . ?
CO1 C5 2.067(6) . ?
CO1 C2 2.069(6) . ?
CO1 C4 2.071(7) . ?
CO1 C3 2.088(8) . ?
CO1 C1 2.098(6) . ?
C1 C5 1.365(11) . ?
C1 C2 1.401(11) . ?
C2 C3 1.384(13) . ?
C3 C4 1.387(11) . ?
C4 C5 1.420(13) . ?
P4 F1 1.416(10) . ?
P4 F2 1.421(8) 2_755 ?
P4 F2 1.421(8) . ?
P4 F4 1.450(12) . ?
P4 F3 1.546(6) . ?
P4 F3 1.546(6) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 GD1 O1 87.4(2) . 2_655 ?
O1 GD1 O2 78.57(13) . . ?
O1 GD1 O2 77.58(13) 2_655 . ?
O1 GD1 O2 77.58(13) . 2_655 ?
O1 GD1 O2 78.57(13) 2_655 2_655 ?
O2 GD1 O2 146.79(19) . 2_655 ?
O1 GD1 O3 150.42(12) . 2_655 ?
O1 GD1 O3 75.95(13) 2_655 2_655 ?
O2 GD1 O3 120.11(12) . 2_655 ?
O2 GD1 O3 75.29(12) 2_655 2_655 ?
O1 GD1 O3 75.95(13) . . ?
O1 GD1 O3 150.42(12) 2_655 . ?
O2 GD1 O3 75.29(12) . . ?
O2 GD1 O3 120.11(12) 2_655 . ?
O3 GD1 O3 128.62(18) 2_655 . ?
O1 GD1 O10 105.38(16) . . ?
O1 GD1 O10 142.60(13) 2_655 . ?
O2 GD1 O10 138.86(13) . . ?
O2 GD1 O10 70.47(14) 2_655 . ?
O3 GD1 O10 76.30(15) 2_655 . ?
O3 GD1 O10 66.52(13) . . ?
O1 GD1 O10 142.60(13) . 2_655 ?
O1 GD1 O10 105.38(16) 2_655 2_655 ?
O2 GD1 O10 70.47(14) . 2_655 ?
O2 GD1 O10 138.86(13) 2_655 2_655 ?
O3 GD1 O10 66.52(13) 2_655 2_655 ?
O3 GD1 O10 76.30(15) . 2_655 ?
O10 GD1 O10 85.8(2) . 2_655 ?
P1 O1 GD1 138.8(2) . . ?
O1 P1 O4 108.2(2) . . ?
O1 P1 O5 108.8(3) . . ?
O4 P1 O5 102.2(4) . . ?
O1 P1 CO1 120.27(16) . . ?
O4 P1 CO1 107.5(2) . . ?
O5 P1 CO1 108.4(2) . . ?
C6 O4 P1 123.9(5) . . ?
C7 O5 P1 124.3(5) . . ?
P2 O2 GD1 137.0(2) . . ?
O2 P2 O7 108.0(2) . . ?
O2 P2 O6 109.5(2) . . ?
O7 P2 O6 102.0(3) . . ?
O2 P2 CO1 119.40(15) . . ?
O7 P2 CO1 109.8(2) . . ?
O6 P2 CO1 106.7(2) . . ?
C8 O6 P2 122.8(5) . . ?
C9 O7 P2 127.6(5) . . ?
P3 O3 GD1 135.7(2) . . ?
O3 P3 O9 108.3(3) . . ?
O3 P3 O8 108.7(3) . . ?
O9 P3 O8 99.3(4) . . ?
O3 P3 CO1 120.54(17) . . ?
O9 P3 CO1 111.1(2) . . ?
O8 P3 CO1 106.8(2) . . ?
C10 O8 P3 125.9(6) . . ?
C11 O9 P3 127.6(6) . . ?
C5 CO1 C2 64.7(3) . . ?
C5 CO1 C4 40.1(4) . . ?
C2 CO1 C4 65.2(3) . . ?
C5 CO1 C3 65.8(3) . . ?
C2 CO1 C3 38.9(4) . . ?
C4 CO1 C3 38.9(3) . . ?
C5 CO1 C1 38.3(3) . . ?
C2 CO1 C1 39.3(3) . . ?
C4 CO1 C1 66.1(3) . . ?
C3 CO1 C1 66.0(3) . . ?
C5 CO1 P3 115.2(3) . . ?
C2 CO1 P3 102.5(3) . . ?
C4 CO1 P3 154.8(2) . . ?
C3 CO1 P3 139.7(3) . . ?
C1 CO1 P3 90.3(2) . . ?
C5 CO1 P2 95.6(2) . . ?
C2 CO1 P2 159.6(2) . . ?
C4 CO1 P2 96.5(2) . . ?
C3 CO1 P2 129.6(3) . . ?
C1 CO1 P2 126.6(2) . . ?
P3 CO1 P2 90.64(6) . . ?
C5 CO1 P1 152.2(3) . . ?
C2 CO1 P1 103.8(3) . . ?
C4 CO1 P1 112.3(3) . . ?
C3 CO1 P1 89.1(2) . . ?
C1 CO1 P1 142.1(2) . . ?
P3 CO1 P1 91.59(6) . . ?
P2 CO1 P1 91.23(6) . . ?
C5 C1 C2 106.4(7) . . ?
C5 C1 CO1 69.6(3) . . ?
C2 C1 CO1 69.3(4) . . ?
C3 C2 C1 109.9(8) . . ?
C3 C2 CO1 71.3(4) . . ?
C1 C2 CO1 71.5(4) . . ?
C2 C3 C4 107.3(9) . . ?
C2 C3 CO1 69.8(5) . . ?
C4 C3 CO1 69.9(5) . . ?
C3 C4 C5 107.1(9) . . ?
C3 C4 CO1 71.2(5) . . ?
C5 C4 CO1 69.8(4) . . ?
C1 C5 C4 109.4(7) . . ?
C1 C5 CO1 72.1(4) . . ?
C4 C5 CO1 70.1(4) . . ?
F1 P4 F2 86.3(9) . 2_755 ?
F1 P4 F2 86.3(9) . . ?
F2 P4 F2 172.5(17) 2_755 . ?
F1 P4 F4 180.0 . . ?
F2 P4 F4 93.7(9) 2_755 . ?
F2 P4 F4 93.7(9) . . ?
F1 P4 F3 89.6(4) . . ?
F2 P4 F3 91.2(6) 2_755 . ?
F2 P4 F3 88.8(6) . . ?
F4 P4 F3 90.4(4) . . ?
F1 P4 F3 89.6(4) . 2_755 ?
F2 P4 F3 88.8(6) 2_755 2_755 ?
F2 P4 F3 91.2(6) . 2_755 ?
F4 P4 F3 90.4(4) . 2_755 ?
F3 P4 F3 179.3(8) . 2_755 ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_complex2
_audit_block_doi                 10.5517/ccdc.csd.cc1mvnsx
_database_code_depnum_ccdc_archive 'CCDC 1515180'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H46 Co2 Er N O21 P6'
_chemical_formula_weight         1131.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2730(5)
_cell_length_b                   19.4424(7)
_cell_length_c                   16.7578(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.974(2)
_cell_angle_gamma                90
_cell_volume                     3896.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    34358
_cell_measurement_theta_min      2.438
_cell_measurement_theta_max      20.536

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_F_000             2260
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.302
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega & phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33397
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9789
_reflns_number_gt                4500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9789
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.001
_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
ER1 Er 0.29506(3) 0.21613(2) 0.76056(2) 0.03326(13) Uani 1 1 d . . . . .
O1 O 0.4741(4) 0.2584(3) 0.7709(3) 0.0385(13) Uani 1 1 d . . . . .
P1 P 0.59034(18) 0.23878(11) 0.81163(12) 0.0357(5) Uani 1 1 d . . . . .
O7 O 0.6481(5) 0.3025(3) 0.8651(3) 0.0574(17) Uani 1 1 d . . . . .
C6 C 0.5945(8) 0.3664(4) 0.8682(6) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.549203 0.377019 0.815117 0.102 Uiso 1 1 calc R U . . .
H6B H 0.649686 0.401640 0.884484 0.102 Uiso 1 1 calc R U . . .
H6C H 0.547967 0.363811 0.907194 0.102 Uiso 1 1 calc R U . . .
O8 O 0.6625(4) 0.2337(3) 0.7437(3) 0.0452(15) Uani 1 1 d . . . . .
C7 C 0.6594(8) 0.2905(4) 0.6882(5) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.583558 0.298669 0.659496 0.084 Uiso 1 1 calc R U . . .
H7B H 0.704015 0.279833 0.649582 0.084 Uiso 1 1 calc R U . . .
H7C H 0.688452 0.330925 0.718537 0.084 Uiso 1 1 calc R U . . .
O2 O 0.4027(4) 0.1243(3) 0.7402(3) 0.0403(13) Uani 1 1 d . . . . .
P2 P 0.51041(18) 0.09184(11) 0.78228(12) 0.0376(5) Uani 1 1 d . . . . .
O9 O 0.5850(4) 0.0747(3) 0.7177(3) 0.0472(15) Uani 1 1 d . . . . .
C8 C 0.5393(8) 0.0375(4) 0.6455(5) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.541901 -0.010797 0.657477 0.094 Uiso 1 1 calc R U . . .
H8B H 0.581838 0.046819 0.605132 0.094 Uiso 1 1 calc R U . . .
H8C H 0.463071 0.051351 0.624836 0.094 Uiso 1 1 calc R U . . .
O10 O 0.4849(5) 0.0149(3) 0.8071(3) 0.0477(15) Uani 1 1 d . . . . .
C9 C 0.4043(7) 0.0041(4) 0.8549(5) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.435107 0.017748 0.910493 0.088 Uiso 1 1 calc R U . . .
H9B H 0.384494 -0.043682 0.853518 0.088 Uiso 1 1 calc R U . . .
H9C H 0.338839 0.031076 0.833085 0.088 Uiso 1 1 calc R U . . .
O3 O 0.3717(4) 0.1920(3) 0.8935(3) 0.0395(13) Uani 1 1 d . . . . .
P3 P 0.48710(19) 0.17561(11) 0.94197(12) 0.0397(6) Uani 1 1 d . . . . .
O11 O 0.4783(5) 0.1181(3) 1.0077(3) 0.0543(17) Uani 1 1 d . . . . .
C10 C 0.3917(8) 0.1201(5) 1.0513(5) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.402766 0.158922 1.087720 0.100 Uiso 1 1 calc R U . . .
H10B H 0.392987 0.078576 1.082487 0.100 Uiso 1 1 calc R U . . .
H10C H 0.320690 0.124283 1.013355 0.100 Uiso 1 1 calc R U . . .
O12 O 0.5331(5) 0.2415(3) 0.9964(3) 0.0592(17) Uani 1 1 d . . . . .
C11 C 0.4624(9) 0.2919(5) 1.0206(6) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.397214 0.269848 1.031428 0.112 Uiso 1 1 calc R U . . .
H11B H 0.440217 0.324930 0.977462 0.112 Uiso 1 1 calc R U . . .
H11C H 0.502209 0.314756 1.069231 0.112 Uiso 1 1 calc R U . . .
CO1 Co 0.61947(9) 0.14536(5) 0.88248(6) 0.0357(3) Uani 1 1 d . . . . .
C1 C 0.7275(7) 0.1341(5) 0.9953(5) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.712941 0.150112 1.044126 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7820(8) 0.1707(5) 0.9439(6) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.810978 0.214984 0.952350 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7842(7) 0.1273(4) 0.8767(5) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.815089 0.138593 0.832564 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7334(7) 0.0653(5) 0.8868(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.724040 0.027892 0.851222 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6987(7) 0.0697(5) 0.9612(5) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.662460 0.035216 0.983739 0.066 Uiso 1 1 calc R U . . .
O4 O 0.2179(4) 0.1906(3) 0.6285(3) 0.0379(13) Uani 1 1 d . . . . .
P4 P 0.10735(19) 0.16484(12) 0.58037(12) 0.0414(6) Uani 1 1 d . . . . .
O13 O 0.0605(5) 0.2202(3) 0.5114(3) 0.075(2) Uani 1 1 d . . . . .
C17 C 0.1248(10) 0.2716(5) 0.4874(6) 0.106(5) Uani 1 1 d . . . . .
H17A H 0.162206 0.297275 0.534549 0.160 Uiso 1 1 calc R U . . .
H17B H 0.077392 0.301836 0.449474 0.160 Uiso 1 1 calc R U . . .
H17C H 0.179268 0.251263 0.461503 0.160 Uiso 1 1 calc R U . . .
O14 O 0.1292(5) 0.1001(3) 0.5289(4) 0.0672(19) Uani 1 1 d . . . . .
C18 C 0.2281(9) 0.0960(6) 0.4947(7) 0.127(6) Uani 1 1 d . . . . .
H18A H 0.212229 0.116174 0.441094 0.191 Uiso 1 1 calc R U . . .
H18B H 0.248754 0.048633 0.491049 0.191 Uiso 1 1 calc R U . . .
H18C H 0.288654 0.120349 0.529509 0.191 Uiso 1 1 calc R U . . .
O5 O 0.1938(4) 0.1214(3) 0.7804(3) 0.0422(14) Uani 1 1 d . . . . .
P5 P 0.08215(19) 0.08957(11) 0.74365(12) 0.0383(5) Uani 1 1 d . . . . .
O15 O 0.1007(5) 0.0101(3) 0.7260(3) 0.0519(15) Uani 1 1 d . . . . .
C19 C 0.1818(9) -0.0093(5) 0.6810(6) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.144858 -0.030220 0.630225 0.123 Uiso 1 1 calc R U . . .
H19B H 0.233372 -0.041557 0.712512 0.123 Uiso 1 1 calc R U . . .
H19C H 0.221777 0.030736 0.670011 0.123 Uiso 1 1 calc R U . . .
O16 O 0.0129(5) 0.0804(3) 0.8120(3) 0.0503(15) Uani 1 1 d . . . . .
C20 C 0.0667(8) 0.0520(4) 0.8887(5) 0.066(3) Uani 1 1 d . . . . .
H20A H 0.078927 0.003774 0.882403 0.098 Uiso 1 1 calc R U . . .
H20B H 0.020389 0.058563 0.927234 0.098 Uiso 1 1 calc R U . . .
H20C H 0.137177 0.074629 0.908267 0.098 Uiso 1 1 calc R U . . .
O6 O 0.1149(4) 0.2546(3) 0.7492(3) 0.0420(14) Uani 1 1 d . . . . .
P6 P -0.00080(19) 0.23584(11) 0.70465(13) 0.0382(5) Uani 1 1 d . . . . .
O17 O -0.0808(5) 0.2376(3) 0.7671(4) 0.0592(18) Uani 1 1 d . . . . .
C21 C -0.0755(8) 0.2950(5) 0.8213(6) 0.071(3) Uani 1 1 d . . . . .
H21A H -0.008433 0.292206 0.863604 0.106 Uiso 1 1 calc R U . . .
H21B H -0.139376 0.294386 0.845502 0.106 Uiso 1 1 calc R U . . .
H21C H -0.075231 0.336963 0.791121 0.106 Uiso 1 1 calc R U . . .
O18 O -0.0494(5) 0.2955(3) 0.6427(3) 0.0574(17) Uani 1 1 d . . . . .
C22 C -0.0050(9) 0.3606(5) 0.6412(7) 0.099(4) Uani 1 1 d . . . . .
H22A H -0.008216 0.384390 0.690829 0.148 Uiso 1 1 calc R U . . .
H22B H -0.047222 0.385499 0.595114 0.148 Uiso 1 1 calc R U . . .
H22C H 0.071447 0.357052 0.636748 0.148 Uiso 1 1 calc R U . . .
CO2 Co -0.02660(9) 0.13893(5) 0.64024(6) 0.0363(3) Uani 1 1 d . . . . .
C12 C -0.1947(7) 0.1263(5) 0.6420(5) 0.051(2) Uani 1 1 d . . . . .
H12 H -0.228111 0.143235 0.682616 0.061 Uiso 1 1 calc R U . . .
C13 C -0.1864(7) 0.1603(5) 0.5706(6) 0.058(3) Uani 1 1 d . . . . .
H13 H -0.214643 0.203794 0.554839 0.069 Uiso 1 1 calc R U . . .
C14 C -0.1296(8) 0.1189(6) 0.5273(5) 0.060(3) Uani 1 1 d . . . . .
H14 H -0.111481 0.130194 0.477879 0.072 Uiso 1 1 calc R U . . .
C15 C -0.1038(8) 0.0576(5) 0.5695(6) 0.059(3) Uani 1 1 d . . . . .
H15 H -0.066797 0.020284 0.553153 0.071 Uiso 1 1 calc R U . . .
C16 C -0.1438(7) 0.0621(5) 0.6414(6) 0.056(3) Uani 1 1 d . . . . .
H16 H -0.137534 0.028428 0.681587 0.068 Uiso 1 1 calc R U . . .
O19 O 0.2998(5) 0.3311(3) 0.8261(3) 0.0493(15) Uani 1 1 d . . . . .
O20 O 0.2780(4) 0.3307(3) 0.6940(3) 0.0471(15) Uani 1 1 d . . . . .
N1 N 0.2819(5) 0.3630(4) 0.7593(4) 0.0436(18) Uani 1 1 d . . . . .
O21 O 0.2671(6) 0.4262(3) 0.7579(4) 0.088(2) 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
ER1 O4 2.258(5) . ?
ER1 O3 2.264(5) . ?
ER1 O5 2.287(5) . ?
ER1 O2 2.293(5) . ?
ER1 O6 2.302(5) . ?
ER1 O1 2.316(5) . ?
ER1 O20 2.478(5) . ?
ER1 O19 2.486(5) . ?
ER1 N1 2.859(7) . ?
O1 P1 1.486(5) . ?
P1 O8 1.595(5) . ?
P1 O7 1.599(6) . ?
P1 CO1 2.155(2) . ?
O7 C6 1.411(9) . ?
O8 C7 1.438(8) . ?
O2 P2 1.491(5) . ?
P2 O10 1.602(5) . ?
P2 O9 1.602(5) . ?
P2 CO1 2.164(2) . ?
O9 C8 1.412(9) . ?
O10 C9 1.422(8) . ?
O3 P3 1.500(5) . ?
P3 O11 1.590(5) . ?
P3 O12 1.601(6) . ?
P3 CO1 2.170(2) . ?
O11 C10 1.420(9) . ?
O12 C11 1.425(9) . ?
CO1 C1 2.062(8) . ?
CO1 C5 2.067(8) . ?
CO1 C3 2.076(8) . ?
CO1 C4 2.084(8) . ?
CO1 C2 2.088(9) . ?
C1 C5 1.388(11) . ?
C1 C2 1.398(12) . ?
C2 C3 1.413(11) . ?
C3 C4 1.385(11) . ?
C4 C5 1.408(11) . ?
O4 P4 1.501(5) . ?
P4 O14 1.582(6) . ?
P4 O13 1.590(6) . ?
P4 CO2 2.169(2) . ?
O13 C17 1.387(10) . ?
O14 C18 1.457(10) . ?
O5 P5 1.504(5) . ?
P5 O16 1.582(5) . ?
P5 O15 1.599(5) . ?
P5 CO2 2.160(2) . ?
O15 C19 1.428(9) . ?
O16 C20 1.418(9) . ?
O6 P6 1.493(5) . ?
P6 O18 1.581(5) . ?
P6 O17 1.587(6) . ?
P6 CO2 2.159(2) . ?
O17 C21 1.432(9) . ?
O18 C22 1.381(10) . ?
CO2 C14 2.064(8) . ?
CO2 C15 2.073(8) . ?
CO2 C16 2.076(8) . ?
CO2 C12 2.085(8) . ?
CO2 C13 2.086(8) . ?
C12 C13 1.389(11) . ?
C12 C16 1.397(11) . ?
C13 C14 1.374(12) . ?
C14 C15 1.386(12) . ?
C15 C16 1.402(11) . ?
O19 N1 1.255(8) . ?
O20 N1 1.254(8) . ?
N1 O21 1.243(8) . ?

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
O4 ER1 O3 155.34(19) . . ?
O4 ER1 O5 80.99(17) . . ?
O3 ER1 O5 79.02(18) . . ?
O4 ER1 O2 79.15(18) . . ?
O3 ER1 O2 81.89(17) . . ?
O5 ER1 O2 75.19(19) . . ?
O4 ER1 O6 78.85(17) . . ?
O3 ER1 O6 109.16(17) . . ?
O5 ER1 O6 74.37(18) . . ?
O2 ER1 O6 144.71(19) . . ?
O4 ER1 O1 109.50(17) . . ?
O3 ER1 O1 79.74(17) . . ?
O5 ER1 O1 144.30(18) . . ?
O2 ER1 O1 73.66(17) . . ?
O6 ER1 O1 140.24(19) . . ?
O4 ER1 O20 77.43(18) . . ?
O3 ER1 O20 127.09(19) . . ?
O5 ER1 O20 142.68(18) . . ?
O2 ER1 O20 128.79(18) . . ?
O6 ER1 O20 71.83(18) . . ?
O1 ER1 O20 72.40(17) . . ?
O4 ER1 O19 126.45(18) . . ?
O3 ER1 O19 77.75(18) . . ?
O5 ER1 O19 128.27(18) . . ?
O2 ER1 O19 144.03(18) . . ?
O6 ER1 O19 70.79(18) . . ?
O1 ER1 O19 73.74(18) . . ?
O20 ER1 O19 51.84(18) . . ?
O4 ER1 N1 101.65(19) . . ?
O3 ER1 N1 103.0(2) . . ?
O5 ER1 N1 140.64(18) . . ?
O2 ER1 N1 144.15(18) . . ?
O6 ER1 N1 67.84(18) . . ?
O1 ER1 N1 72.40(18) . . ?
O20 ER1 N1 25.93(16) . . ?
O19 ER1 N1 25.97(16) . . ?
P1 O1 ER1 137.7(3) . . ?
O1 P1 O8 108.5(3) . . ?
O1 P1 O7 108.5(3) . . ?
O8 P1 O7 101.6(3) . . ?
O1 P1 CO1 119.5(2) . . ?
O8 P1 CO1 106.9(2) . . ?
O7 P1 CO1 110.3(2) . . ?
C6 O7 P1 123.4(5) . . ?
C7 O8 P1 118.4(5) . . ?
P2 O2 ER1 137.6(3) . . ?
O2 P2 O10 108.3(3) . . ?
O2 P2 O9 110.4(3) . . ?
O10 P2 O9 99.0(3) . . ?
O2 P2 CO1 119.5(2) . . ?
O10 P2 CO1 111.7(2) . . ?
O9 P2 CO1 106.1(2) . . ?
C8 O9 P2 120.5(5) . . ?
C9 O10 P2 119.0(5) . . ?
P3 O3 ER1 135.3(3) . . ?
O3 P3 O11 108.8(3) . . ?
O3 P3 O12 107.9(3) . . ?
O11 P3 O12 103.8(3) . . ?
O3 P3 CO1 121.5(2) . . ?
O11 P3 CO1 107.6(2) . . ?
O12 P3 CO1 105.9(2) . . ?
C10 O11 P3 120.8(5) . . ?
C11 O12 P3 123.6(6) . . ?
C1 CO1 C5 39.3(3) . . ?
C1 CO1 C3 65.9(3) . . ?
C5 CO1 C3 65.5(3) . . ?
C1 CO1 C4 66.5(3) . . ?
C5 CO1 C4 39.7(3) . . ?
C3 CO1 C4 38.9(3) . . ?
C1 CO1 C2 39.4(3) . . ?
C5 CO1 C2 66.0(4) . . ?
C3 CO1 C2 39.7(3) . . ?
C4 CO1 C2 66.4(3) . . ?
C1 CO1 P1 126.0(3) . . ?
C5 CO1 P1 161.3(3) . . ?
C3 CO1 P1 99.2(2) . . ?
C4 CO1 P1 132.5(3) . . ?
C2 CO1 P1 95.4(3) . . ?
C1 CO1 P2 144.9(3) . . ?
C5 CO1 P2 105.9(3) . . ?
C3 CO1 P2 108.8(3) . . ?
C4 CO1 P2 87.8(2) . . ?
C2 CO1 P2 148.4(3) . . ?
P1 CO1 P2 88.89(9) . . ?
C1 CO1 P3 90.1(3) . . ?
C5 CO1 P3 101.1(2) . . ?
C3 CO1 P3 154.8(2) . . ?
C4 CO1 P3 138.8(3) . . ?
C2 CO1 P3 116.1(3) . . ?
P1 CO1 P3 88.62(9) . . ?
P2 CO1 P3 95.18(9) . . ?
C5 C1 C2 108.6(8) . . ?
C5 C1 CO1 70.5(5) . . ?
C2 C1 CO1 71.3(5) . . ?
C1 C2 C3 106.5(8) . . ?
C1 C2 CO1 69.3(5) . . ?
C3 C2 CO1 69.7(5) . . ?
C4 C3 C2 109.5(8) . . ?
C4 C3 CO1 70.8(5) . . ?
C2 C3 CO1 70.6(5) . . ?
C3 C4 C5 106.8(8) . . ?
C3 C4 CO1 70.3(5) . . ?
C5 C4 CO1 69.5(5) . . ?
C1 C5 C4 108.7(8) . . ?
C1 C5 CO1 70.2(5) . . ?
C4 C5 CO1 70.8(5) . . ?
P4 O4 ER1 136.9(3) . . ?
O4 P4 O14 108.4(3) . . ?
O4 P4 O13 107.5(3) . . ?
O14 P4 O13 102.7(4) . . ?
O4 P4 CO2 121.1(2) . . ?
O14 P4 CO2 107.8(2) . . ?
O13 P4 CO2 107.8(3) . . ?
C17 O13 P4 124.2(7) . . ?
C18 O14 P4 121.1(5) . . ?
P5 O5 ER1 138.3(3) . . ?
O5 P5 O16 109.8(3) . . ?
O5 P5 O15 108.6(3) . . ?
O16 P5 O15 98.4(3) . . ?
O5 P5 CO2 119.2(2) . . ?
O16 P5 CO2 107.2(2) . . ?
O15 P5 CO2 111.7(2) . . ?
C19 O15 P5 119.9(6) . . ?
C20 O16 P5 118.9(5) . . ?
P6 O6 ER1 138.6(3) . . ?
O6 P6 O18 109.0(3) . . ?
O6 P6 O17 108.9(3) . . ?
O18 P6 O17 102.6(4) . . ?
O6 P6 CO2 118.7(2) . . ?
O18 P6 CO2 108.7(2) . . ?
O17 P6 CO2 107.7(2) . . ?
C21 O17 P6 119.2(5) . . ?
C22 O18 P6 126.3(6) . . ?
C14 CO2 C15 39.2(3) . . ?
C14 CO2 C16 65.8(3) . . ?
C15 CO2 C16 39.5(3) . . ?
C14 CO2 C12 65.6(3) . . ?
C15 CO2 C12 65.9(3) . . ?
C16 CO2 C12 39.2(3) . . ?
C14 CO2 C13 38.7(3) . . ?
C15 CO2 C13 65.2(4) . . ?
C16 CO2 C13 65.3(4) . . ?
C12 CO2 C13 38.9(3) . . ?
C14 CO2 P6 127.9(3) . . ?
C15 CO2 P6 161.5(3) . . ?
C16 CO2 P6 130.3(3) . . ?
C12 CO2 P6 97.5(3) . . ?
C13 CO2 P6 96.9(3) . . ?
C14 CO2 P5 142.5(3) . . ?
C15 CO2 P5 103.9(3) . . ?
C16 CO2 P5 88.7(3) . . ?
C12 CO2 P5 111.8(3) . . ?
C13 CO2 P5 150.6(3) . . ?
P6 CO2 P5 89.53(9) . . ?
C14 CO2 P4 89.5(3) . . ?
C15 CO2 P4 102.1(3) . . ?
C16 CO2 P4 140.4(3) . . ?
C12 CO2 P4 152.8(3) . . ?
C13 CO2 P4 114.2(3) . . ?
P6 CO2 P4 89.27(9) . . ?
P5 CO2 P4 94.49(9) . . ?
C13 C12 C16 107.4(8) . . ?
C13 C12 CO2 70.6(5) . . ?
C16 C12 CO2 70.1(5) . . ?
C14 C13 C12 108.7(9) . . ?
C14 C13 CO2 69.8(5) . . ?
C12 C13 CO2 70.5(5) . . ?
C13 C14 C15 108.5(8) . . ?
C13 C14 CO2 71.6(5) . . ?
C15 C14 CO2 70.8(5) . . ?
C14 C15 C16 107.5(9) . . ?
C14 C15 CO2 70.1(5) . . ?
C16 C15 CO2 70.4(5) . . ?
C12 C16 C15 107.8(8) . . ?
C12 C16 CO2 70.7(5) . . ?
C15 C16 CO2 70.1(5) . . ?
N1 O19 ER1 93.9(4) . . ?
N1 O20 ER1 94.3(4) . . ?
O21 N1 O20 120.2(7) . . ?
O21 N1 O19 120.1(7) . . ?
O20 N1 O19 119.7(7) . . ?
O21 N1 ER1 175.0(6) . . ?
O20 N1 ER1 59.8(4) . . ?
O19 N1 ER1 60.1(4) . . ?

_refine_diff_density_max         2.052
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_diluted-2
_audit_block_doi                 10.5517/ccdc.csd.cc1mvnw0
_database_code_depnum_ccdc_archive 'CCDC 1515183'
_audit_update_record             
;
2016-11-05 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H46 Co2 Er0.06 N O21 P6 Y0.94'
_chemical_formula_weight         1057.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3602(7)
_cell_length_b                   19.5310(11)
_cell_length_c                   16.8377(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.868(3)
_cell_angle_gamma                90
_cell_volume                     3962.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    81223
_cell_measurement_theta_min      2.427
_cell_measurement_theta_max      28.0895

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             2151
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.639
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78965
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9894
_reflns_number_gt                7019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+2.8981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9894
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_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
ER1 Er 0.29507(2) 0.21641(2) 0.76051(2) 0.02438(7) Uani 0.06 1 d . . P . .
Y1 Y 0.29507(2) 0.21641(2) 0.76051(2) 0.02438(7) Uani 0.94 1 d . . P . .
O1 O 0.47429(16) 0.25947(11) 0.77186(13) 0.0324(5) Uani 1 1 d . . . . .
P1 P 0.59106(6) 0.23914(4) 0.81147(5) 0.02638(16) Uani 1 1 d . . . . .
O7 O 0.64994(19) 0.30302(12) 0.86458(15) 0.0448(6) Uani 1 1 d . . . . .
C6 C 0.5959(3) 0.36645(19) 0.8691(3) 0.0571(11) Uani 1 1 d . . . . .
H6A H 0.593941 0.392180 0.820265 0.086 Uiso 1 1 calc R U . . .
H6B H 0.635709 0.391882 0.915269 0.086 Uiso 1 1 calc R U . . .
H6C H 0.521504 0.358247 0.874996 0.086 Uiso 1 1 calc R U . . .
O8 O 0.66350(18) 0.23442(12) 0.74400(13) 0.0371(5) Uani 1 1 d . . . . .
C7 C 0.6607(3) 0.2895(2) 0.6878(2) 0.0513(10) Uani 1 1 d . . . . .
H7A H 0.699125 0.328324 0.715776 0.077 Uiso 1 1 calc R U . . .
H7B H 0.584943 0.301796 0.664790 0.077 Uiso 1 1 calc R U . . .
H7C H 0.695968 0.275573 0.645122 0.077 Uiso 1 1 calc R U . . .
O2 O 0.40363(16) 0.12423(10) 0.74025(12) 0.0314(5) Uani 1 1 d . . . . .
P2 P 0.51113(6) 0.09180(4) 0.78247(5) 0.02654(16) Uani 1 1 d . . . . .
C8 C 0.5395(3) 0.03681(19) 0.6457(2) 0.0498(9) Uani 1 1 d . . . . .
H8A H 0.546137 -0.011357 0.657131 0.075 Uiso 1 1 calc R U . . .
H8B H 0.579378 0.048033 0.604628 0.075 Uiso 1 1 calc R U . . .
H8C H 0.462657 0.048474 0.626667 0.075 Uiso 1 1 calc R U . . .
O10 O 0.48475(18) 0.01500(11) 0.80716(14) 0.0391(5) Uani 1 1 d . . . . .
C9 C 0.4050(3) 0.00434(19) 0.8561(2) 0.0513(9) Uani 1 1 d . . . . .
H9A H 0.439762 0.011304 0.912450 0.077 Uiso 1 1 calc R U . . .
H9B H 0.376899 -0.041587 0.848500 0.077 Uiso 1 1 calc R U . . .
H9C H 0.344865 0.036162 0.840146 0.077 Uiso 1 1 calc R U . . .
O3 O 0.37249(16) 0.19172(11) 0.89381(12) 0.0314(5) Uani 1 1 d . . . . .
P3 P 0.48793(6) 0.17602(4) 0.94214(4) 0.02820(17) Uani 1 1 d . . . . .
O11 O 0.47875(19) 0.11883(13) 1.00870(14) 0.0470(6) Uani 1 1 d . . . . .
C10 C 0.3903(3) 0.1206(2) 1.0512(2) 0.0526(10) Uani 1 1 d . . . . .
H10A H 0.389267 0.164444 1.076838 0.079 Uiso 1 1 calc R U . . .
H10B H 0.401592 0.085342 1.091960 0.079 Uiso 1 1 calc R U . . .
H10C H 0.320786 0.113217 1.013336 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4621(4) 0.2917(2) 1.0203(3) 0.0605(11) Uani 1 1 d . . . . .
H11A H 0.434961 0.274759 1.065721 0.091 Uiso 1 1 calc R U . . .
H11B H 0.400609 0.300606 0.975457 0.091 Uiso 1 1 calc R U . . .
H11C H 0.502894 0.333224 1.035524 0.091 Uiso 1 1 calc R U . . .
CO1 Co 0.61984(3) 0.14556(2) 0.88249(2) 0.02519(10) Uani 1 1 d . . . . .
C1 C 0.7295(3) 0.1346(2) 0.9956(2) 0.0470(10) Uani 1 1 d . . . . .
H1 H 0.716509 0.151073 1.044452 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7826(3) 0.1699(2) 0.9436(2) 0.0451(9) Uani 1 1 d . . . . .
H2 H 0.812036 0.213790 0.951832 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7841(3) 0.1273(2) 0.8761(2) 0.0432(9) Uani 1 1 d . . . . .
H3 H 0.813499 0.138641 0.831549 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7338(3) 0.06531(19) 0.8880(2) 0.0434(8) Uani 1 1 d . . . . .
H4 H 0.725224 0.027702 0.853252 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6985(3) 0.0697(2) 0.9615(2) 0.0459(9) Uani 1 1 d . . . . .
H5 H 0.661399 0.035838 0.983775 0.055 Uiso 1 1 calc R U . . .
O4 O 0.21717(16) 0.19044(11) 0.62791(12) 0.0315(5) Uani 1 1 d . . . . .
P4 P 0.10691(7) 0.16487(4) 0.58023(5) 0.03025(18) Uani 1 1 d . . . . .
O13 O 0.0597(2) 0.21985(15) 0.51146(16) 0.0634(8) Uani 1 1 d . . . . .
C17 C 0.1240(5) 0.2719(3) 0.4866(3) 0.102(2) Uani 1 1 d . . . . .
H17A H 0.175880 0.289505 0.533263 0.153 Uiso 1 1 calc R U . . .
H17B H 0.076176 0.308236 0.461239 0.153 Uiso 1 1 calc R U . . .
H17C H 0.163586 0.253550 0.448478 0.153 Uiso 1 1 calc R U . . .
C18 C 0.2255(5) 0.0960(3) 0.4959(4) 0.122(3) Uani 1 1 d . . . . .
H18A H 0.244034 0.048900 0.489154 0.183 Uiso 1 1 calc R U . . .
H18B H 0.286238 0.118078 0.532348 0.183 Uiso 1 1 calc R U . . .
H18C H 0.211405 0.118587 0.443955 0.183 Uiso 1 1 calc R U . . .
O5 O 0.19209(17) 0.12106(11) 0.77968(13) 0.0352(5) Uani 1 1 d . . . . .
P5 P 0.08156(6) 0.08964(4) 0.74330(5) 0.02851(17) Uani 1 1 d . . . . .
O15 O 0.1013(2) 0.01003(11) 0.72649(16) 0.0478(6) Uani 1 1 d . . . . .
C19 C 0.1810(4) -0.0092(2) 0.6806(3) 0.0700(13) Uani 1 1 d . . . . .
H19A H 0.147363 -0.007277 0.623496 0.105 Uiso 1 1 calc R U . . .
H19B H 0.206361 -0.054959 0.695002 0.105 Uiso 1 1 calc R U . . .
H19C H 0.242880 0.021742 0.692618 0.105 Uiso 1 1 calc R U . . .
O16 O 0.01211(19) 0.07995(13) 0.81203(13) 0.0433(6) Uani 1 1 d . . . . .
C20 C 0.0648(4) 0.0521(2) 0.8896(2) 0.0622(11) Uani 1 1 d . . . . .
H20A H 0.087785 0.005934 0.882673 0.093 Uiso 1 1 calc R U . . .
H20B H 0.013472 0.052303 0.924813 0.093 Uiso 1 1 calc R U . . .
H20C H 0.128439 0.079319 0.913322 0.093 Uiso 1 1 calc R U . . .
O6 O 0.11346(16) 0.25537(10) 0.74914(13) 0.0303(5) Uani 1 1 d . . . . .
P6 P -0.00118(6) 0.23587(4) 0.70430(5) 0.02770(17) Uani 1 1 d . . . . .
O17 O -0.08097(19) 0.23851(13) 0.76708(16) 0.0504(7) Uani 1 1 d . . . . .
C21 C -0.0771(3) 0.2952(2) 0.8200(2) 0.0587(11) Uani 1 1 d . . . . .
H21A H -0.002216 0.302100 0.849892 0.088 Uiso 1 1 calc R U . . .
H21B H -0.123976 0.286485 0.857332 0.088 Uiso 1 1 calc R U . . .
H21C H -0.102618 0.335429 0.788631 0.088 Uiso 1 1 calc R U . . .
O18 O -0.0513(2) 0.29548(12) 0.64228(17) 0.0587(8) Uani 1 1 d . . . . .
C22 C -0.0048(4) 0.3607(2) 0.6402(3) 0.0844(17) Uani 1 1 d . . . . .
H22A H -0.004041 0.383978 0.690553 0.127 Uiso 1 1 calc R U . . .
H22B H -0.048282 0.386371 0.595808 0.127 Uiso 1 1 calc R U . . .
H22C H 0.069721 0.356287 0.632968 0.127 Uiso 1 1 calc R U . . .
CO2 Co -0.02699(3) 0.13885(2) 0.64008(2) 0.02661(10) Uani 1 1 d . . . . .
C12 C -0.1948(3) 0.12667(19) 0.6416(2) 0.0423(8) Uani 1 1 d . . . . .
H12 H -0.228214 0.143638 0.681938 0.051 Uiso 1 1 calc R U . . .
C13 C -0.1853(3) 0.1609(2) 0.5697(2) 0.0488(9) Uani 1 1 d . . . . .
H13 H -0.212212 0.204439 0.553904 0.059 Uiso 1 1 calc R U . . .
C14 C -0.1291(3) 0.1186(2) 0.5265(2) 0.0518(10) Uani 1 1 d . . . . .
H14 H -0.111757 0.128970 0.476875 0.062 Uiso 1 1 calc R U . . .
C15 C -0.1028(3) 0.0574(2) 0.5701(2) 0.0500(10) Uani 1 1 d . . . . .
H15 H -0.064681 0.020340 0.554938 0.060 Uiso 1 1 calc R U . . .
C16 C -0.1448(3) 0.06253(19) 0.6411(2) 0.0447(9) Uani 1 1 d . . . . .
H16 H -0.140007 0.028936 0.680907 0.054 Uiso 1 1 calc R U . . .
O19 O 0.29882(18) 0.33214(12) 0.82492(14) 0.0383(5) Uani 1 1 d . . . . .
O20 O 0.27853(18) 0.33113(11) 0.69485(14) 0.0371(5) Uani 1 1 d . . . . .
N1 N 0.2804(2) 0.36506(14) 0.75895(19) 0.0413(7) Uani 1 1 d . . . . .
O21 O 0.2646(3) 0.42686(14) 0.7573(2) 0.0819(10) Uani 1 1 d . . . . .
O100 O 0.53324(19) 0.24164(13) 0.99655(14) 0.0481(6) Uani 1 1 d . . . . .
O101 O 0.1286(2) 0.09944(14) 0.52883(17) 0.0611(8) Uani 1 1 d . . . . .
O102 O 0.58482(18) 0.07452(11) 0.71845(13) 0.0366(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O4 2.283(2) . ?
Y1 O3 2.2867(19) . ?
Y1 O2 2.316(2) . ?
Y1 O5 2.319(2) . ?
Y1 O1 2.337(2) . ?
Y1 O6 2.3374(19) . ?
Y1 O20 2.487(2) . ?
Y1 O19 2.503(2) . ?
Y1 N1 2.909(3) . ?
O1 P1 1.502(2) . ?
P1 O8 1.598(2) . ?
P1 O7 1.611(2) . ?
P1 CO1 2.1696(9) . ?
O7 C6 1.418(4) . ?
O8 C7 1.428(4) . ?
O2 P2 1.500(2) . ?
P2 O102 1.595(2) . ?
P2 O10 1.609(2) . ?
P2 CO1 2.1763(9) . ?
C8 O102 1.432(4) . ?
O10 C9 1.434(4) . ?
O3 P3 1.508(2) . ?
P3 O100 1.602(2) . ?
P3 O11 1.604(2) . ?
P3 CO1 2.1796(8) . ?
O11 C10 1.435(4) . ?
C11 O100 1.430(4) . ?
CO1 C5 2.082(3) . ?
CO1 C1 2.087(3) . ?
CO1 C3 2.088(3) . ?
CO1 C4 2.096(3) . ?
CO1 C2 2.100(3) . ?
C1 C2 1.388(5) . ?
C1 C5 1.409(5) . ?
C2 C3 1.411(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.405(5) . ?
O4 P4 1.505(2) . ?
P4 O13 1.592(3) . ?
P4 O101 1.599(2) . ?
P4 CO2 2.1808(8) . ?
O13 C17 1.410(5) . ?
C18 O101 1.430(5) . ?
O5 P5 1.498(2) . ?
P5 O16 1.598(2) . ?
P5 O15 1.609(2) . ?
P5 CO2 2.1692(9) . ?
O15 C19 1.431(4) . ?
O16 C20 1.431(4) . ?
O6 P6 1.499(2) . ?
P6 O18 1.594(2) . ?
P6 O17 1.599(2) . ?
P6 CO2 2.1699(9) . ?
O17 C21 1.415(4) . ?
O18 C22 1.400(5) . ?
CO2 C15 2.075(3) . ?
CO2 C14 2.082(3) . ?
CO2 C16 2.087(3) . ?
CO2 C12 2.094(3) . ?
CO2 C13 2.095(3) . ?
C12 C16 1.398(5) . ?
C12 C13 1.412(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.402(6) . ?
C15 C16 1.410(5) . ?
O19 N1 1.259(4) . ?
O20 N1 1.262(3) . ?
N1 O21 1.222(4) . ?

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
O4 Y1 O3 154.99(8) . . ?
O4 Y1 O2 79.35(7) . . ?
O3 Y1 O2 81.44(7) . . ?
O4 Y1 O5 80.37(7) . . ?
O3 Y1 O5 79.43(8) . . ?
O2 Y1 O5 75.53(8) . . ?
O4 Y1 O1 110.22(7) . . ?
O3 Y1 O1 79.27(7) . . ?
O2 Y1 O1 73.86(7) . . ?
O5 Y1 O1 144.82(7) . . ?
O4 Y1 O6 78.70(7) . . ?
O3 Y1 O6 109.47(7) . . ?
O2 Y1 O6 144.93(7) . . ?
O5 Y1 O6 74.09(7) . . ?
O1 Y1 O6 139.91(7) . . ?
O4 Y1 O20 77.90(8) . . ?
O3 Y1 O20 126.97(8) . . ?
O2 Y1 O20 128.91(7) . . ?
O5 Y1 O20 142.40(7) . . ?
O1 Y1 O20 72.23(7) . . ?
O6 Y1 O20 71.81(7) . . ?
O4 Y1 O19 125.98(8) . . ?
O3 Y1 O19 78.57(8) . . ?
O2 Y1 O19 144.15(7) . . ?
O5 Y1 O19 128.52(8) . . ?
O1 Y1 O19 73.37(7) . . ?
O6 Y1 O19 70.51(7) . . ?
O20 Y1 O19 51.00(8) . . ?
O4 Y1 N1 101.60(8) . . ?
O3 Y1 N1 103.35(8) . . ?
O2 Y1 N1 144.26(8) . . ?
O5 Y1 N1 140.17(8) . . ?
O1 Y1 N1 72.40(7) . . ?
O6 Y1 N1 67.52(7) . . ?
O20 Y1 N1 25.56(7) . . ?
O19 Y1 N1 25.53(8) . . ?
P1 O1 Y1 137.78(12) . . ?
O1 P1 O8 109.55(12) . . ?
O1 P1 O7 108.20(12) . . ?
O8 P1 O7 100.59(13) . . ?
O1 P1 CO1 119.39(9) . . ?
O8 P1 CO1 107.11(9) . . ?
O7 P1 CO1 110.37(10) . . ?
C6 O7 P1 123.1(2) . . ?
C7 O8 P1 119.5(2) . . ?
P2 O2 Y1 137.69(12) . . ?
O2 P2 O102 110.36(12) . . ?
O2 P2 O10 107.87(12) . . ?
O102 P2 O10 99.00(12) . . ?
O2 P2 CO1 119.47(9) . . ?
O102 P2 CO1 106.14(9) . . ?
O10 P2 CO1 112.06(9) . . ?
C9 O10 P2 119.2(2) . . ?
P3 O3 Y1 135.33(11) . . ?
O3 P3 O100 108.31(12) . . ?
O3 P3 O11 108.24(13) . . ?
O100 P3 O11 103.15(14) . . ?
O3 P3 CO1 121.45(8) . . ?
O100 P3 CO1 106.24(9) . . ?
O11 P3 CO1 107.97(9) . . ?
C10 O11 P3 120.8(2) . . ?
C5 CO1 C1 39.51(15) . . ?
C5 CO1 C3 65.82(14) . . ?
C1 CO1 C3 65.68(14) . . ?
C5 CO1 C4 39.29(13) . . ?
C1 CO1 C4 65.79(14) . . ?
C3 CO1 C4 38.98(14) . . ?
C5 CO1 C2 65.64(15) . . ?
C1 CO1 C2 38.71(14) . . ?
C3 CO1 C2 39.39(14) . . ?
C4 CO1 C2 65.56(14) . . ?
C5 CO1 P1 161.36(11) . . ?
C1 CO1 P1 125.60(12) . . ?
C3 CO1 P1 99.05(11) . . ?
C4 CO1 P1 132.87(11) . . ?
C2 CO1 P1 95.81(11) . . ?
C5 CO1 P2 105.74(12) . . ?
C1 CO1 P2 145.09(12) . . ?
C3 CO1 P2 108.54(10) . . ?
C4 CO1 P2 88.08(10) . . ?
C2 CO1 P2 147.93(10) . . ?
P1 CO1 P2 89.01(3) . . ?
C5 CO1 P3 100.99(10) . . ?
C1 CO1 P3 90.45(10) . . ?
C3 CO1 P3 154.99(10) . . ?
C4 CO1 P3 138.46(11) . . ?
C2 CO1 P3 116.47(10) . . ?
P1 CO1 P3 88.64(3) . . ?
P2 CO1 P3 95.28(3) . . ?
C2 C1 C5 108.3(3) . . ?
C2 C1 CO1 71.13(19) . . ?
C5 C1 CO1 70.05(19) . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 CO1 70.2(2) . . ?
C3 C2 CO1 69.84(18) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 CO1 70.82(18) . . ?
C2 C3 CO1 70.77(18) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 CO1 70.20(19) . . ?
C5 C4 CO1 69.83(18) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 CO1 70.88(19) . . ?
C1 C5 CO1 70.45(19) . . ?
P4 O4 Y1 136.91(11) . . ?
O4 P4 O13 107.83(13) . . ?
O4 P4 O101 108.24(13) . . ?
O13 P4 O101 102.94(16) . . ?
O4 P4 CO2 121.41(8) . . ?
O13 P4 CO2 107.48(11) . . ?
O101 P4 CO2 107.44(9) . . ?
C17 O13 P4 124.3(3) . . ?
P5 O5 Y1 138.66(12) . . ?
O5 P5 O16 109.89(13) . . ?
O5 P5 O15 107.92(13) . . ?
O16 P5 O15 98.03(13) . . ?
O5 P5 CO2 119.41(9) . . ?
O16 P5 CO2 107.25(9) . . ?
O15 P5 CO2 112.22(10) . . ?
C19 O15 P5 119.9(2) . . ?
C20 O16 P5 119.8(2) . . ?
P6 O6 Y1 137.87(12) . . ?
O6 P6 O18 109.30(13) . . ?
O6 P6 O17 108.18(12) . . ?
O18 P6 O17 101.68(16) . . ?
O6 P6 CO2 119.37(9) . . ?
O18 P6 CO2 108.59(10) . . ?
O17 P6 CO2 108.28(10) . . ?
C21 O17 P6 120.1(2) . . ?
C22 O18 P6 125.3(2) . . ?
C15 CO2 C14 39.41(16) . . ?
C15 CO2 C16 39.60(14) . . ?
C14 CO2 C16 65.81(14) . . ?
C15 CO2 C12 66.22(14) . . ?
C14 CO2 C12 65.81(14) . . ?
C16 CO2 C12 39.07(14) . . ?
C15 CO2 C13 65.74(16) . . ?
C14 CO2 C13 38.75(15) . . ?
C16 CO2 C13 65.54(14) . . ?
C12 CO2 C13 39.39(14) . . ?
C15 CO2 P5 103.65(12) . . ?
C14 CO2 P5 142.38(13) . . ?
C16 CO2 P5 89.14(10) . . ?
C12 CO2 P5 112.16(10) . . ?
C13 CO2 P5 151.37(11) . . ?
C15 CO2 P6 161.84(11) . . ?
C14 CO2 P6 128.02(13) . . ?
C16 CO2 P6 130.17(11) . . ?
C12 CO2 P6 97.41(10) . . ?
C13 CO2 P6 96.76(11) . . ?
P5 CO2 P6 89.52(3) . . ?
C15 CO2 P4 102.08(11) . . ?
C14 CO2 P4 89.26(10) . . ?
C16 CO2 P4 140.64(11) . . ?
C12 CO2 P4 152.64(10) . . ?
C13 CO2 P4 113.58(11) . . ?
P5 CO2 P4 94.35(3) . . ?
P6 CO2 P4 89.10(3) . . ?
C16 C12 C13 107.3(3) . . ?
C16 C12 CO2 70.17(19) . . ?
C13 C12 CO2 70.32(19) . . ?
C14 C13 C12 108.4(4) . . ?
C14 C13 CO2 70.1(2) . . ?
C12 C13 CO2 70.28(19) . . ?
C13 C14 C15 108.6(3) . . ?
C13 C14 CO2 71.1(2) . . ?
C15 C14 CO2 70.0(2) . . ?
C14 C15 C16 107.3(3) . . ?
C14 C15 CO2 70.6(2) . . ?
C16 C15 CO2 70.65(19) . . ?
C12 C16 C15 108.4(3) . . ?
C12 C16 CO2 70.76(19) . . ?
C15 C16 CO2 69.75(19) . . ?
N1 O19 Y1 95.54(18) . . ?
N1 O20 Y1 96.25(17) . . ?
O21 N1 O19 121.3(3) . . ?
O21 N1 O20 121.8(3) . . ?
O19 N1 O20 116.8(3) . . ?
O21 N1 Y1 174.5(2) . . ?
O19 N1 Y1 58.93(15) . . ?
O20 N1 Y1 58.19(15) . . ?
C11 O100 P3 123.2(2) . . ?
C18 O101 P4 120.3(2) . . ?
C8 O102 P2 120.9(2) . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.149

