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

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

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 1559572'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_p21c                
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: chunk
;
# Added during the CSD deposition process: Friday 30 June 2017 04:45 PM
# end Validation Reply Form

_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 Co2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C36 H50 Co2 N4 O12'
_chemical_formula_weight         848.66
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.875(3)
_cell_length_b                   13.212(3)
_cell_length_c                   13.585(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.227(3)
_cell_angle_gamma                90
_cell_volume                     1914.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0822 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.8884. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.445
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2691
_reflns_number_total             3531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1184P)²+7.9125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C18)
3. Others
 Fixed Sof: H10(0.5) H13(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C18(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
4.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B)
4.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C5(H5)
4.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62797(6) 0.49551(5) 0.51328(5) 0.0255(3) Uani 1 1 d . . . . .
O1 O 0.3878(4) 0.5427(3) 0.3441(3) 0.0315(9) Uani 1 1 d . . . . .
O2 O 0.5971(4) 0.5405(3) 0.3691(3) 0.0319(9) Uani 1 1 d . . . . .
O3 O 0.5356(4) 0.8685(3) 0.0417(3) 0.0396(10) Uani 1 1 d . . . . .
O4 O 0.3315(4) 0.8478(3) 0.0150(3) 0.0385(10) Uani 1 1 d . . . . .
O5 O 1.1467(4) 0.6000(3) 0.8222(3) 0.0457(11) Uani 1 1 d . . . . .
N1 N 0.8055(4) 0.5571(3) 0.5532(3) 0.0266(10) Uani 1 1 d . . . . .
N2 N 1.0379(5) 0.4537(4) 0.8166(3) 0.0364(11) Uani 1 1 d . . . . .
H2 H 0.9828 0.4135 0.7798 0.044 Uiso 1 1 calc R . . . .
C1 C 0.8628(5) 0.6074(4) 0.4889(4) 0.0319(12) Uani 1 1 d . . . . .
H1 H 0.8167 0.6211 0.4234 0.038 Uiso 1 1 calc R . . . .
C2 C 0.9838(6) 0.6395(5) 0.5133(4) 0.0388(14) Uani 1 1 d . . . . .
H2A H 1.0202 0.6758 0.4658 0.047 Uiso 1 1 calc R . . . .
C3 C 1.0534(6) 0.6190(5) 0.6077(5) 0.0396(14) Uani 1 1 d . . . . .
H3 H 1.1381 0.6404 0.6262 0.048 Uiso 1 1 calc R . . . .
C4 C 0.9956(5) 0.5663(4) 0.6746(4) 0.0301(12) Uani 1 1 d . . . . .
C5 C 0.8722(5) 0.5384(4) 0.6449(4) 0.0281(11) Uani 1 1 d . . . . .
H5 H 0.8324 0.5043 0.6917 0.034 Uiso 1 1 calc R . . . .
C6 C 1.0667(5) 0.5412(5) 0.7778(4) 0.0351(13) Uani 1 1 d . . . . .
C7 C 1.0131(6) 0.4449(5) 0.9940(4) 0.0405(14) Uani 1 1 d . . . . .
H7A H 0.9323 0.4090 0.9733 0.049 Uiso 1 1 calc R . . . .
H7B H 1.0544 0.4174 1.0600 0.049 Uiso 1 1 calc R . . . .
C8 C 1.0952(6) 0.4225(5) 0.9182(4) 0.0387(14) Uani 1 1 d . . . . .
H8A H 1.1763 0.4580 0.9387 0.046 Uiso 1 1 calc R . . . .
H8B H 1.1124 0.3489 0.9184 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4425(6) 0.8133(4) 0.0410(4) 0.0310(12) Uani 1 1 d . . . . .
C10 C 0.4638(5) 0.7043(4) 0.0730(4) 0.0277(11) Uani 1 1 d . . . . .
H10 H 0.5322 0.6742 0.0428 0.033 Uiso 0.5 1 calc R . P A 2
C11 C 0.3468(9) 0.6390(6) 0.0488(7) 0.068(2) Uani 1 1 d . . . . .
H11A H 0.3408 0.6058 -0.0172 0.082 Uiso 1 1 calc R . . . .
H11B H 0.2707 0.6804 0.0476 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3619(8) 0.5581(7) 0.1351(6) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.2919 0.5634 0.1717 0.079 Uiso 1 1 calc R . . . .
H12B H 0.3622 0.4890 0.1070 0.079 Uiso 1 1 calc R . . . .
C13 C 0.4864(5) 0.5804(4) 0.2052(4) 0.0292(12) Uani 1 1 d . . . . .
H13 H 0.5557 0.5450 0.1803 0.035 Uiso 0.5 1 calc R . P B 1
C14 C 0.4976(9) 0.6965(5) 0.1902(5) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.4909(5) 0.5528(4) 0.3149(4) 0.0278(12) Uani 1 1 d . . . . .
C16 C 0.4245(8) 0.7590(5) 0.2432(5) 0.0522(18) Uani 1 1 d . . . . .
H16A H 0.4377 0.8303 0.2284 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.4503 0.7472 0.3155 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.3355 0.7421 0.2220 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.6401(10) 0.7314(8) 0.2304(8) 0.094(3) Uani 1 1 d . . . . .
H17A H 0.6962 0.6901 0.1985 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.6616 0.7224 0.3033 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.6493 0.8028 0.2138 0.141 Uiso 1 1 calc GR . . . .
O1W O 1.1293(5) 0.8077(4) 0.8175(4) 0.0614(15) Uani 1 1 d . . . . .
H1WA H 1.1959 0.8218 0.8621 0.092 Uiso 1 1 d G . . . .
H1WB H 1.1209 0.7424 0.8117 0.092 Uiso 1 1 d G . . . .
C19 C 0.5722(18) 0.6622(19) 0.0342(16) 0.097(5) Uani 0.5 1 d . . P C 1
H19A H 0.5434 0.6369 -0.0343 0.146 Uiso 0.5 1 calc GR . P C 1
H19B H 0.6099 0.6066 0.0775 0.146 Uiso 0.5 1 calc GR . P C 1
H19C H 0.6348 0.7155 0.0337 0.146 Uiso 0.5 1 calc GR . P C 1
C18 C 0.5994(18) 0.549(2) 0.1694(17) 0.097(5) Uani 0.5 1 d . . P D 2
H18A H 0.5925 0.4777 0.1502 0.146 Uiso 0.5 1 calc GR . P D 2
H18B H 0.6730 0.5590 0.2230 0.146 Uiso 0.5 1 calc GR . P D 2
H18C H 0.6083 0.5903 0.1111 0.146 Uiso 0.5 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.7388(16) 3_666 ?
Co1 O1 2.042(4) 3_666 ?
Co1 O2 2.012(4) . ?
Co1 O3 2.131(4) 4_576 ?
Co1 O4 2.053(4) 2_645 ?
Co1 N1 2.068(4) . ?
O1 Co1 2.042(4) 3_666 ?
O1 C15 1.267(7) . ?
O2 C15 1.253(6) . ?
O3 Co1 2.131(4) 4_575 ?
O3 C9 1.246(7) . ?
O4 Co1 2.053(4) 2_655 ?
O4 C9 1.275(7) . ?
O5 C6 1.233(7) . ?
N1 C1 1.343(7) . ?
N1 C5 1.337(7) . ?
N2 H2 0.8800 . ?
N2 C6 1.333(8) . ?
N2 C8 1.459(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(8) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(8) . ?
C4 C5 1.375(8) . ?
C4 C6 1.500(8) . ?
C5 H5 0.9500 . ?
C7 C7 1.498(13) 3_767 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.509(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.518(10) . ?
C10 C14 1.567(9) . ?
C10 C19 1.490(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.571(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.525(10) . ?
C13 H13 1.0000 . ?
C13 C14 1.555(9) . ?
C13 C15 1.526(7) . ?
C13 C18 1.466(16) . ?
C14 C16 1.433(10) . ?
C14 C17 1.607(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8702 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co1 82.22(11) 3_666 3_666 ?
O1 Co1 O3 84.64(16) 3_666 4_576 ?
O1 Co1 O4 90.19(16) 3_666 2_645 ?
O1 Co1 N1 95.46(16) 3_666 . ?
O2 Co1 Co1 83.47(11) . 3_666 ?
O2 Co1 O1 165.52(16) . 3_666 ?
O2 Co1 O3 86.10(16) . 4_576 ?
O2 Co1 O4 95.76(16) . 2_645 ?
O2 Co1 N1 96.27(16) . . ?
O3 Co1 Co1 58.95(13) 4_576 3_666 ?
O4 Co1 Co1 105.43(13) 2_645 3_666 ?
O4 Co1 O3 164.05(18) 2_645 4_576 ?
O4 Co1 N1 101.53(17) 2_645 . ?
N1 Co1 Co1 152.93(13) . 3_666 ?
N1 Co1 O3 93.98(17) . 4_576 ?
C15 O1 Co1 124.5(3) . 3_666 ?
C15 O2 Co1 124.8(4) . . ?
C9 O3 Co1 154.6(4) . 4_575 ?
C9 O4 Co1 99.6(4) . 2_655 ?
C1 N1 Co1 123.5(4) . . ?
C5 N1 Co1 118.8(4) . . ?
C5 N1 C1 117.4(5) . . ?
C6 N2 H2 119.0 . . ?
C6 N2 C8 122.0(5) . . ?
C8 N2 H2 119.0 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(5) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.5(5) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.0(5) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C6 120.4(5) . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 C6 120.8(5) . . ?
N1 C5 C4 123.1(5) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O5 C6 N2 123.4(5) . . ?
O5 C6 C4 120.3(5) . . ?
N2 C6 C4 116.3(5) . . ?
C7 C7 H7A 108.7 3_767 . ?
C7 C7 H7B 108.7 3_767 . ?
C7 C7 C8 114.4(6) 3_767 . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
N2 C8 C7 112.9(5) . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O3 C9 O4 121.1(5) . . ?
O3 C9 C10 118.5(5) . . ?
O4 C9 C10 120.3(5) . . ?
C9 C10 H10 110.2 . . ?
C9 C10 C11 113.9(5) . . ?
C9 C10 C14 110.4(5) . . ?
C11 C10 H10 110.2 . . ?
C11 C10 C14 101.7(6) . . ?
C14 C10 H10 110.2 . . ?
C19 C10 C9 109.9(10) . . ?
C19 C10 C11 113.5(11) . . ?
C19 C10 C14 106.9(10) . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C10 C11 C12 105.3(6) . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 C11 106.6(6) . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C12 C13 H13 109.6 . . ?
C12 C13 C14 101.0(6) . . ?
C12 C13 C15 114.8(5) . . ?
C14 C13 H13 109.6 . . ?
C15 C13 H13 109.6 . . ?
C15 C13 C14 112.0(5) . . ?
C18 C13 C12 116.0(11) . . ?
C18 C13 C14 98.2(11) . . ?
C18 C13 C15 112.7(10) . . ?
C10 C14 C17 110.2(7) . . ?
C13 C14 C10 100.9(5) . . ?
C13 C14 C17 109.5(7) . . ?
C16 C14 C10 115.4(6) . . ?
C16 C14 C13 116.0(6) . . ?
C16 C14 C17 104.9(7) . . ?
O1 C15 C13 117.9(5) . . ?
O2 C15 O1 125.0(5) . . ?
O2 C15 C13 117.1(5) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O5 0.87 1.90 2.751(7) 164.3 .

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21mjune6
_database_code_depnum_ccdc_archive 'CCDC 1559575'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_p21mjune6           
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: chunk
;
# Added during the CSD deposition process: Friday 30 June 2017 04:46 PM
# end Validation Reply Form

_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H44 Cd2 N4 O10, H2 O'
_chemical_formula_sum            'C35 H46 Cd2 N4 O11'
_chemical_formula_weight         923.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1974(8)
_cell_length_b                   14.7981(10)
_cell_length_c                   12.0119(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.7310(10)
_cell_angle_gamma                90
_cell_volume                     1835.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0487 before and 0.0401 after correction. The Ratio of minimum to maximum transmission is 0.8922. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         1.838
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6149
_reflns_number_total             6725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+1.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 C6(H6), C12(H12)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C21(H21), C23(H23), C24(H24), C25(H25), C30(H30), C31(H31),
 C32(H32), C34(H34)
2.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.64320(3) 0.72297(3) 0.33971(3) 0.02400(11) Uani 1 1 d . . . . .
Cd2 Cd 0.81938(3) 0.73059(3) 0.19016(3) 0.02397(11) Uani 1 1 d . . . . .
O1 O 0.6160(5) 0.5783(3) 0.2790(5) 0.0384(12) Uani 1 1 d . . . . .
O2 O 0.7369(5) 0.5926(3) 0.1699(5) 0.0404(12) Uani 1 1 d . . . . .
O3 O 0.3288(4) 0.2726(3) -0.0145(4) 0.0379(12) Uani 1 1 d . . . . .
O4 O 0.4358(5) 0.2689(3) -0.1356(4) 0.0393(12) Uani 1 1 d . . . . .
O5 O 0.8605(4) 0.6810(3) 0.4268(4) 0.0391(12) Uani 1 1 d . . . . .
O6 O 0.9993(5) 0.6865(3) 0.3377(4) 0.0409(13) Uani 1 1 d . . . . .
O7 O 1.1631(5) 0.3688(3) 0.7352(5) 0.0384(12) Uani 1 1 d . . . . .
O8 O 1.2918(4) 0.3679(3) 0.6320(4) 0.0344(11) Uani 1 1 d . . . . .
O9 O -0.0251(3) 0.7284(4) 0.0965(3) 0.0319(9) Uani 1 1 d . . . . .
O10 O 0.2460(5) 0.4478(4) 0.2431(4) 0.0454(13) Uani 1 1 d . . . . .
N1 N 0.4276(5) 0.7571(4) 0.3114(5) 0.0322(13) Uani 1 1 d . . . . .
N2 N 0.0870(5) 0.5982(4) 0.1455(5) 0.0371(14) Uani 1 1 d . . . . .
H2 H 0.1639 0.5735 0.1815 0.045 Uiso 1 1 calc R . . . .
N3 N 0.1301(6) 0.3718(4) 0.0721(5) 0.0365(13) Uani 1 1 d . . . . .
H3 H 0.0924 0.3202 0.0420 0.044 Uiso 1 1 calc R . . . .
N4 N 0.3214(5) 0.2180(5) 0.4507(4) 0.0333(12) Uani 1 1 d . . . . .
C00S C 0.0774(6) 0.6867(4) 0.1503(5) 0.0271(14) Uani 1 1 d . . . . .
C1 C 0.9718(6) 0.6702(4) 0.4278(6) 0.0273(14) Uani 1 1 d . . . . .
C2 C 1.0771(6) 0.6346(4) 0.5439(6) 0.0268(14) Uani 1 1 d . . . . .
C3 C 1.0665(8) 0.6884(6) 0.6489(7) 0.055(2) Uani 1 1 d . . . . .
H3A H 1.0852 0.7522 0.6410 0.082 Uiso 1 1 calc GR . . . .
H3B H 1.1289 0.6648 0.7255 0.082 Uiso 1 1 calc GR . . . .
H3C H 0.9787 0.6826 0.6473 0.082 Uiso 1 1 calc GR . . . .
C4 C 1.2133(7) 0.6410(5) 0.5438(8) 0.048(2) Uani 1 1 d . . . . .
H4A H 1.2539 0.6994 0.5782 0.058 Uiso 1 1 calc R . . . .
H4B H 1.2102 0.6358 0.4605 0.058 Uiso 1 1 calc R . . . .
C5 C 1.2915(7) 0.5607(5) 0.6231(7) 0.0463(19) Uani 1 1 d . . . . .
H5A H 1.3287 0.5223 0.5771 0.056 Uiso 1 1 calc R . . . .
H5B H 1.3628 0.5834 0.6963 0.056 Uiso 1 1 calc R . . . .
C6 C 1.1957(6) 0.5086(4) 0.6564(6) 0.0282(14) Uani 1 1 d . . . . .
H6 H 1.1970 0.5344 0.7338 0.034 Uiso 1 1 calc R . . . .
C7 C 1.0612(6) 0.5300(4) 0.5572(6) 0.0317(15) Uani 1 1 d . . . . .
C8 C 0.9478(8) 0.5048(7) 0.5928(9) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.9634 0.5291 0.6731 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.9403 0.4388 0.5942 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.8675 0.5302 0.5340 0.093 Uiso 1 1 calc GR . . . .
C9 C 1.0407(8) 0.4814(5) 0.4400(8) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.9566 0.4985 0.3784 0.078 Uiso 1 1 calc GR . . . .
H9B H 1.0428 0.4159 0.4531 0.078 Uiso 1 1 calc GR . . . .
H9C H 1.1096 0.4983 0.4126 0.078 Uiso 1 1 calc GR . . . .
C10 C 1.2203(6) 0.4067(5) 0.6759(6) 0.0284(15) Uani 1 1 d . . . . .
C11 C 0.6735(6) 0.5468(5) 0.2144(6) 0.0303(15) Uani 1 1 d . . . . .
C12 C 0.6666(6) 0.4465(4) 0.1874(6) 0.0305(15) Uani 1 1 d . . . . .
H12 H 0.7545 0.4279 0.1927 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6315(8) 0.3838(5) 0.2703(6) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.7108 0.3581 0.3327 0.058 Uiso 1 1 calc R . . . .
H13B H 0.5832 0.4172 0.3110 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5482(7) 0.3091(5) 0.1919(6) 0.0425(19) Uani 1 1 d . . . . .
H14A H 0.4578 0.3151 0.1859 0.051 Uiso 1 1 calc R . . . .
H14B H 0.5816 0.2493 0.2270 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5536(6) 0.3186(4) 0.0668(6) 0.0297(15) Uani 1 1 d . . . . .
C16 C 0.5693(6) 0.4235(4) 0.0556(6) 0.0285(14) Uani 1 1 d . . . . .
C17 C 0.4404(7) 0.4724(5) 0.0281(7) 0.0432(19) Uani 1 1 d . . . . .
H17A H 0.4127 0.4639 0.0954 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.3747 0.4476 -0.0459 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.4515 0.5371 0.0172 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.6186(9) 0.4496(6) -0.0409(7) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.6259 0.5155 -0.0430 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.5581 0.4280 -0.1196 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.7039 0.4223 -0.0225 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.6683(7) 0.2654(5) 0.0615(8) 0.054(2) Uani 1 1 d . . . . .
H19A H 0.7484 0.2861 0.1259 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.6740 0.2750 -0.0170 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.6560 0.2009 0.0722 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.4291(6) 0.2835(4) -0.0355(6) 0.0281(15) Uani 1 1 d . . . . .
C21 C 0.3218(6) 0.7110(5) 0.2446(5) 0.0290(16) Uani 1 1 d . . . . .
H21 H 0.3329 0.6558 0.2094 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1971(5) 0.7385(5) 0.2234(5) 0.0279(14) Uani 1 1 d . . . . .
C23 C 0.1819(6) 0.8197(4) 0.2752(6) 0.0349(16) Uani 1 1 d . . . . .
H23 H 0.0981 0.8422 0.2621 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2907(7) 0.8663(5) 0.3455(8) 0.0464(19) Uani 1 1 d . . . . .
H24 H 0.2832 0.9209 0.3839 0.056 Uiso 1 1 calc R . . . .
C25 C 0.4096(6) 0.8340(5) 0.3599(7) 0.0401(17) Uani 1 1 d . . . . .
H25 H 0.4836 0.8682 0.4071 0.048 Uiso 1 1 calc R . . . .
C26 C -0.0221(6) 0.5388(5) 0.0842(7) 0.0390(17) Uani 1 1 d . . . . .
H26A H -0.1038 0.5731 0.0632 0.047 Uiso 1 1 calc R . . . .
H26B H -0.0226 0.4890 0.1391 0.047 Uiso 1 1 calc R . . . .
C27 C -0.0148(7) 0.4998(5) -0.0292(6) 0.0416(18) Uani 1 1 d . . . . .
H27A H -0.0895 0.4589 -0.0673 0.050 Uiso 1 1 calc R . . . .
H27B H -0.0226 0.5497 -0.0865 0.050 Uiso 1 1 calc R . . . .
C28 C 0.1075(7) 0.4486(5) -0.0088(6) 0.0377(17) Uani 1 1 d . . . . .
H28A H 0.1048 0.4268 -0.0877 0.045 Uiso 1 1 calc R . . . .
H28B H 0.1817 0.4906 0.0245 0.045 Uiso 1 1 calc R . . . .
C29 C 0.2044(6) 0.3753(5) 0.1892(6) 0.0335(15) Uani 1 1 d . . . . .
C30 C 0.3341(8) 0.1400(5) 0.3987(7) 0.0449(19) Uani 1 1 d . . . . .
H30 H 0.3679 0.0884 0.4479 0.054 Uiso 1 1 calc R . . . .
C31 C 0.2987(9) 0.1333(5) 0.2744(8) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.3054 0.0772 0.2388 0.062 Uiso 1 1 calc R . . . .
C32 C 0.2545(7) 0.2079(5) 0.2047(6) 0.0424(19) Uani 1 1 d . . . . .
H32 H 0.2321 0.2046 0.1201 0.051 Uiso 1 1 calc R . . . .
C33 C 0.2421(7) 0.2881(5) 0.2569(6) 0.0323(16) Uani 1 1 d . . . . .
C34 C 0.2756(7) 0.2890(5) 0.3801(6) 0.0337(16) Uani 1 1 d . . . . .
H34 H 0.2652 0.3438 0.4164 0.040 Uiso 1 1 calc R . . . .
O1W O 0.4730(12) 0.5085(11) 0.4167(9) 0.160(5) Uani 1 1 d . . . . .
H1WA H 0.5153 0.5271 0.3735 0.240 Uiso 1 1 d G . . . .
H1WB H 0.3935 0.4964 0.3696 0.240 Uiso 1 1 d G . . . .


_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
Cd1 Cd2 3.1418(5) . ?
Cd1 O1 2.244(5) . ?
Cd1 O4 2.362(4) 2_655 ?
Cd1 O5 2.331(5) . ?
Cd1 O8 2.248(4) 2_756 ?
Cd1 N1 2.358(5) . ?
Cd1 N4 2.394(5) 2_656 ?
Cd2 O2 2.216(5) . ?
Cd2 O3 2.211(4) 2_655 ?
Cd2 O6 2.206(5) . ?
Cd2 O7 2.212(5) 2_756 ?
Cd2 O9 2.411(3) 1_655 ?
O1 C11 1.272(8) . ?
O2 C11 1.241(8) . ?
O3 Cd2 2.211(4) 2_645 ?
O3 C20 1.254(8) . ?
O4 Cd1 2.362(4) 2_645 ?
O4 C20 1.251(8) . ?
O5 C1 1.252(8) . ?
O6 C1 1.257(8) . ?
O7 Cd2 2.212(5) 2_746 ?
O7 C10 1.258(8) . ?
O8 Cd1 2.248(4) 2_746 ?
O8 C10 1.254(8) . ?
O9 Cd2 2.411(3) 1_455 ?
O9 C00S 1.242(7) . ?
O10 C29 1.247(8) . ?
N1 C21 1.334(8) . ?
N1 C25 1.329(9) . ?
N2 H2 0.8800 . ?
N2 C00S 1.319(8) . ?
N2 C26 1.453(9) . ?
N3 H3 0.8800 . ?
N3 C28 1.451(8) . ?
N3 C29 1.330(8) . ?
N4 Cd1 2.394(5) 2_646 ?
N4 C30 1.344(10) . ?
N4 C34 1.323(9) . ?
C00S C22 1.498(9) . ?
C1 C2 1.531(9) . ?
C2 C3 1.534(10) . ?
C2 C4 1.529(9) . ?
C2 C7 1.573(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.563(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.496(10) . ?
C6 H6 1.0000 . ?
C6 C7 1.550(9) . ?
C6 C10 1.535(9) . ?
C7 C8 1.534(11) . ?
C7 C9 1.518(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.516(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.520(10) . ?
C12 C16 1.573(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(9) . ?
C15 C16 1.573(9) . ?
C15 C19 1.529(10) . ?
C15 C20 1.549(8) . ?
C16 C17 1.532(9) . ?
C16 C18 1.515(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.380(7) . ?
C22 C23 1.394(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(9) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.511(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.501(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.496(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.357(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(10) . ?
C33 C34 1.379(9) . ?
C34 H34 0.9500 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8699 . ?

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 Cd1 Cd2 83.38(13) . . ?
O1 Cd1 O4 89.27(18) . 2_655 ?
O1 Cd1 O5 83.05(18) . . ?
O1 Cd1 O8 162.65(17) . 2_756 ?
O1 Cd1 N1 98.89(18) . . ?
O1 Cd1 N4 105.0(2) . 2_656 ?
O4 Cd1 Cd2 57.46(12) 2_655 . ?
O4 Cd1 N4 160.75(18) 2_655 2_656 ?
O5 Cd1 Cd2 59.26(12) . . ?
O5 Cd1 O4 116.71(16) . 2_655 ?
O5 Cd1 N1 162.64(18) . . ?
O5 Cd1 N4 78.46(16) . 2_656 ?
O8 Cd1 Cd2 79.27(12) 2_756 . ?
O8 Cd1 O4 81.48(17) 2_756 2_655 ?
O8 Cd1 O5 88.01(18) 2_756 . ?
O8 Cd1 N1 94.08(18) 2_756 . ?
O8 Cd1 N4 87.6(2) 2_756 2_656 ?
N1 Cd1 Cd2 138.04(13) . . ?
N1 Cd1 O4 80.62(17) . 2_655 ?
N1 Cd1 N4 84.41(17) . 2_656 ?
N4 Cd1 Cd2 135.82(11) 2_656 . ?
O2 Cd2 Cd1 72.69(13) . . ?
O2 Cd2 O9 106.40(18) . 1_655 ?
O3 Cd2 Cd1 98.65(13) 2_655 . ?
O3 Cd2 O2 91.55(19) 2_655 . ?
O3 Cd2 O7 92.47(19) 2_655 2_756 ?
O3 Cd2 O9 88.24(15) 2_655 1_655 ?
O6 Cd2 Cd1 96.34(12) . . ?
O6 Cd2 O2 91.61(19) . . ?
O6 Cd2 O3 164.95(18) . 2_655 ?
O6 Cd2 O7 92.16(19) . 2_756 ?
O6 Cd2 O9 76.76(15) . 1_655 ?
O7 Cd2 Cd1 77.18(12) 2_756 . ?
O7 Cd2 O2 149.87(17) 2_756 . ?
O7 Cd2 O9 103.56(18) 2_756 1_655 ?
O9 Cd2 Cd1 173.05(9) 1_655 . ?
C11 O1 Cd1 120.7(4) . . ?
C11 O2 Cd2 137.6(5) . . ?
C20 O3 Cd2 104.1(4) . 2_645 ?
C20 O4 Cd1 155.4(5) . 2_645 ?
C1 O5 Cd1 154.3(5) . . ?
C1 O6 Cd2 107.3(4) . . ?
C10 O7 Cd2 131.0(4) . 2_746 ?
C10 O8 Cd1 126.5(4) . 2_746 ?
C00S O9 Cd2 116.9(4) . 1_455 ?
C21 N1 Cd1 126.8(4) . . ?
C25 N1 Cd1 116.2(4) . . ?
C25 N1 C21 116.8(5) . . ?
C00S N2 H2 118.1 . . ?
C00S N2 C26 123.8(6) . . ?
C26 N2 H2 118.1 . . ?
C28 N3 H3 118.2 . . ?
C29 N3 H3 118.2 . . ?
C29 N3 C28 123.6(6) . . ?
C30 N4 Cd1 120.7(5) . 2_646 ?
C34 N4 Cd1 121.0(5) . 2_646 ?
C34 N4 C30 117.9(6) . . ?
O9 C00S N2 123.1(6) . . ?
O9 C00S C22 119.3(6) . . ?
N2 C00S C22 117.7(6) . . ?
O5 C1 O6 122.8(6) . . ?
O5 C1 C2 117.8(6) . . ?
O6 C1 C2 119.5(6) . . ?
C1 C2 C3 107.1(5) . . ?
C1 C2 C7 110.7(5) . . ?
C3 C2 C7 112.3(6) . . ?
C4 C2 C1 113.3(6) . . ?
C4 C2 C3 111.3(6) . . ?
C4 C2 C7 102.3(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 110.5 . . ?
C2 C4 H4B 110.5 . . ?
C2 C4 C5 106.1(6) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 C4 105.3(6) . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C5 C6 H6 107.3 . . ?
C5 C6 C7 105.9(5) . . ?
C5 C6 C10 116.3(6) . . ?
C7 C6 H6 107.3 . . ?
C10 C6 H6 107.3 . . ?
C10 C6 C7 112.5(5) . . ?
C6 C7 C2 99.5(5) . . ?
C8 C7 C2 114.0(6) . . ?
C8 C7 C6 113.5(6) . . ?
C9 C7 C2 110.8(6) . . ?
C9 C7 C6 111.7(6) . . ?
C9 C7 C8 107.4(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C10 C6 115.0(6) . . ?
O8 C10 O7 125.6(7) . . ?
O8 C10 C6 119.4(6) . . ?
O1 C11 C12 119.6(6) . . ?
O2 C11 O1 124.8(6) . . ?
O2 C11 C12 115.6(6) . . ?
C11 C12 H12 106.7 . . ?
C11 C12 C13 117.5(6) . . ?
C11 C12 C16 112.7(5) . . ?
C13 C12 H12 106.7 . . ?
C13 C12 C16 105.8(5) . . ?
C16 C12 H12 106.7 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 C12 106.9(6) . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C13 C14 C15 107.1(6) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C14 C15 C16 102.8(5) . . ?
C14 C15 C20 112.5(5) . . ?
C19 C15 C14 110.2(6) . . ?
C19 C15 C16 112.5(6) . . ?
C19 C15 C20 107.9(6) . . ?
C20 C15 C16 111.0(5) . . ?
C15 C16 C12 100.6(5) . . ?
C17 C16 C12 110.1(5) . . ?
C17 C16 C15 111.0(5) . . ?
C18 C16 C12 113.5(6) . . ?
C18 C16 C15 113.8(6) . . ?
C18 C16 C17 107.8(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C15 119.0(6) . . ?
O4 C20 O3 124.2(6) . . ?
O4 C20 C15 116.8(6) . . ?
N1 C21 H21 117.9 . . ?
N1 C21 C22 124.1(6) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 C00S 124.7(6) . . ?
C21 C22 C23 117.4(6) . . ?
C23 C22 C00S 117.8(5) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(6) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
N1 C25 C24 123.5(7) . . ?
N1 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N2 C26 H26A 109.4 . . ?
N2 C26 H26B 109.4 . . ?
N2 C26 C27 111.1(6) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.2(6) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
N3 C28 C27 114.6(6) . . ?
N3 C28 H28A 108.6 . . ?
N3 C28 H28B 108.6 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O10 C29 N3 122.5(6) . . ?
O10 C29 C33 119.3(6) . . ?
N3 C29 C33 118.2(6) . . ?
N4 C30 H30 119.3 . . ?
N4 C30 C31 121.4(7) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(7) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(6) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C29 123.6(6) . . ?
C32 C33 C34 117.6(7) . . ?
C34 C33 C29 118.6(6) . . ?
N4 C34 C33 123.9(6) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O10 0.88 2.08 2.807(8) 139.4 .
N3 H3 O9 0.88 2.05 2.854(7) 151.1 2_545
O1W H1WA O1 0.87 2.03 2.900(12) 176.2 .
O1W H1WB O10 0.87 1.90 2.742(11) 162.4 .

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21new
_database_code_depnum_ccdc_archive 'CCDC 1559574'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_p21new              
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: chunk
;
# Added during the CSD deposition process: Friday 30 June 2017 04:46 PM
# end Validation Reply Form

_audit_creation_date             2017-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H44 Co2 N4 O10, H2 O'
_chemical_formula_sum            'C35 H46 Co2 N4 O11'
_chemical_formula_weight         816.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3191(13)
_cell_length_b                   13.4103(16)
_cell_length_c                   13.1239(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.368(2)
_cell_angle_gamma                90
_cell_volume                     1813.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0609 before and 0.0544 after correction. The Ratio of minimum to maximum transmission is 0.8798. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.196
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14620
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5551
_reflns_number_total             6621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 2292 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 C2(H2A), C12(H12)
2.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C15(H15A,H15B), C17(H17A,H17B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C21(H21), C22(H22), C23(H23), C24(H24), C32(H32), C33(H33),
 C34(H34), C35(H35)
2.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35824(7) 0.23486(5) 0.72553(6) 0.0243(2) Uani 1 1 d . . . . .
Co2 Co 0.63141(7) 0.24883(5) 0.77163(6) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.4924(4) -0.1254(4) 0.2832(4) 0.0310(11) Uani 1 1 d . . . . .
O2 O 0.7050(4) -0.1268(4) 0.3200(4) 0.0312(11) Uani 1 1 d . . . . .
O3 O 0.4160(4) 0.1985(4) 0.5861(3) 0.0295(11) Uani 1 1 d . . . . .
O4 O 0.6306(4) 0.2109(3) 0.6219(3) 0.0264(11) Uani 1 1 d . . . . .
O5 O 0.3579(4) 0.2644(3) 0.8749(3) 0.0250(11) Uani 1 1 d . . . . .
O6 O 0.5704(4) 0.2939(3) 0.9072(3) 0.0251(10) Uani 1 1 d . . . . .
O7 O 0.5030(4) 0.6075(4) 1.2155(4) 0.0265(11) Uani 1 1 d . . . . .
O8 O 0.2926(4) 0.6178(3) 1.1779(4) 0.0294(11) Uani 1 1 d . . . . .
O9 O 0.9609(5) 0.6613(4) 0.7578(3) 0.0435(12) Uani 1 1 d . . . . .
O10 O 1.1729(4) 0.9451(3) 0.9670(3) 0.0336(10) Uani 1 1 d . . . . .
N1 N 0.7971(5) 0.3345(4) 0.7564(4) 0.0259(13) Uani 1 1 d . . . . .
N2 N 0.8985(5) 0.6051(4) 0.9096(4) 0.0295(12) Uani 1 1 d . . . . .
H2 H 0.8815 0.5517 0.9454 0.035 Uiso 1 1 calc R . . . .
N3 N 1.1132(5) 0.8129(4) 0.8693(4) 0.0307(12) Uani 1 1 d . . . . .
H3 H 1.0832 0.7917 0.8090 0.037 Uiso 1 1 calc R . . . .
N4 N 1.2104(5) 1.1274(4) 0.7179(4) 0.0285(13) Uani 1 1 d . . . . .
C1 C 0.5975(7) -0.0810(5) 0.3117(5) 0.0264(16) Uani 1 1 d . . . . .
C2 C 0.5943(6) 0.0298(5) 0.3353(5) 0.0280(16) Uani 1 1 d . . . . .
H2A H 0.6697 0.0606 0.3026 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4742(8) 0.0823(6) 0.2923(7) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.4018 0.0347 0.2795 0.058 Uiso 1 1 calc R . . . .
H3B H 0.4910 0.1170 0.2278 0.058 Uiso 1 1 calc R . . . .
C4 C 0.4424(7) 0.1604(7) 0.3799(6) 0.044(2) Uani 1 1 d . . . . .
H4A H 0.4262 0.2275 0.3503 0.053 Uiso 1 1 calc R . . . .
H4B H 0.3645 0.1391 0.4148 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6126(7) 0.0517(6) 0.4509(6) 0.0395(18) Uani 1 1 d . . . . .
C6 C 0.5297(8) -0.0174(6) 0.5116(6) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.4402 -0.0166 0.4821 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.5311 0.0053 0.5826 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.5643 -0.0853 0.5092 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.7549(8) 0.0377(7) 0.4935(6) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.7783 -0.0330 0.4907 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.7633 0.0608 0.5644 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.8130 0.0765 0.4523 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.6648(6) 0.2337(6) 0.4144(5) 0.0439(17) Uani 1 1 d . . . . .
H8A H 0.6308 0.3020 0.4116 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.6873 0.2130 0.3461 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.7424 0.2312 0.4611 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.5594(6) 0.1620(5) 0.4535(5) 0.0261(15) Uani 1 1 d . . . . .
C10 C 0.5322(6) 0.1931(5) 0.5619(5) 0.0232(15) Uani 1 1 d . . . . .
C11 C 0.4535(6) 0.2924(5) 0.9323(5) 0.0228(15) Uani 1 1 d . . . . .
C12 C 0.4259(6) 0.3268(5) 1.0387(5) 0.0205(14) Uani 1 1 d . . . . .
H12 H 0.3554 0.2836 1.0638 0.025 Uiso 1 1 calc R . . . .
C13 C 0.3793(6) 0.4380(5) 1.0439(5) 0.0221(14) Uani 1 1 d . . . . .
C14 C 0.2446(6) 0.4538(6) 0.9938(5) 0.0325(17) Uani 1 1 d . . . . .
H14A H 0.2474 0.4450 0.9198 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.2149 0.5214 1.0084 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.1846 0.4051 1.0207 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.5413(6) 0.3223(5) 1.1176(5) 0.0273(15) Uani 1 1 d . . . . .
H15A H 0.5491 0.2549 1.1480 0.033 Uiso 1 1 calc R . . . .
H15B H 0.6230 0.3383 1.0852 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4741(7) 0.5055(5) 0.9917(6) 0.0296(17) Uani 1 1 d . . . . .
H16A H 0.5598 0.5014 1.0279 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.4429 0.5745 0.9929 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.4805 0.4841 0.9208 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.5142(6) 0.3991(5) 1.1987(5) 0.0285(16) Uani 1 1 d . . . . .
H17A H 0.5882 0.4459 1.2080 0.034 Uiso 1 1 calc R . . . .
H17B H 0.5022 0.3656 1.2647 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3903(6) 0.4561(5) 1.1636(5) 0.0222(14) Uani 1 1 d . . . . .
C19 C 0.2723(6) 0.4133(5) 1.2155(5) 0.0342(16) Uani 1 1 d . . . . .
H19A H 0.1930 0.4460 1.1877 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.2825 0.4253 1.2892 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.2663 0.3415 1.2027 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.3968(6) 0.5675(5) 1.1870(5) 0.0245(15) Uani 1 1 d . . . . .
C21 C 0.8128(6) 0.4258(5) 0.7949(5) 0.0259(14) Uani 1 1 d . . . . .
H21 H 0.7520 0.4491 0.8411 0.031 Uiso 1 1 calc R . . . .
C22 C 0.8850(6) 0.3020(5) 0.6928(5) 0.0356(16) Uani 1 1 d . . . . .
H22 H 0.8747 0.2370 0.6647 0.043 Uiso 1 1 calc R . . . .
C23 C 0.9888(6) 0.3580(6) 0.6663(6) 0.0436(19) Uani 1 1 d . . . . .
H23 H 1.0507 0.3317 0.6227 0.052 Uiso 1 1 calc R . . . .
C24 C 1.0014(7) 0.4542(5) 0.7050(6) 0.0419(18) Uani 1 1 d . . . . .
H24 H 1.0704 0.4959 0.6859 0.050 Uiso 1 1 calc R . . . .
C25 C 0.9130(6) 0.4884(5) 0.7711(5) 0.0315(15) Uani 1 1 d . . . . .
C26 C 0.9250(6) 0.5924(5) 0.8128(5) 0.0332(16) Uani 1 1 d . . . . .
C27 C 0.8958(6) 0.7015(4) 0.9606(5) 0.0294(14) Uani 1 1 d . . . . .
H27A H 0.8253 0.7010 1.0086 0.035 Uiso 1 1 calc R . . . .
H27B H 0.8748 0.7537 0.9089 0.035 Uiso 1 1 calc R . . . .
C28 C 1.0228(6) 0.7292(5) 1.0193(5) 0.0301(14) Uani 1 1 d . . . . .
H28A H 1.0105 0.7928 1.0559 0.036 Uiso 1 1 calc R . . . .
H28B H 1.0440 0.6771 1.0711 0.036 Uiso 1 1 calc R . . . .
C29 C 1.1357(6) 0.7402(6) 0.9518(5) 0.0313(14) Uani 1 1 d . . . . .
H29A H 1.2135 0.7607 0.9945 0.038 Uiso 1 1 calc R . . . .
H29B H 1.1544 0.6745 0.9216 0.038 Uiso 1 1 calc R . . . .
C30 C 1.1364(5) 0.9097(4) 0.8825(5) 0.0244(13) Uani 1 1 d . . . . .
C31 C 1.1297(5) 0.9759(5) 0.7894(5) 0.0273(14) Uani 1 1 d . . . . .
C32 C 1.0636(6) 0.9527(6) 0.6980(5) 0.0340(16) Uani 1 1 d . . . . .
H32 H 1.0147 0.8928 0.6907 0.041 Uiso 1 1 calc R . . . .
C33 C 1.0701(7) 1.0186(5) 0.6170(6) 0.0420(18) Uani 1 1 d . . . . .
H33 H 1.0237 1.0054 0.5538 0.050 Uiso 1 1 calc R . . . .
C34 C 1.1444(6) 1.1033(5) 0.6293(5) 0.0351(16) Uani 1 1 d . . . . .
H34 H 1.1496 1.1470 0.5727 0.042 Uiso 1 1 calc R . . . .
C35 C 1.1994(5) 1.0641(5) 0.7962(5) 0.0261(14) Uani 1 1 d . . . . .
H35 H 1.2420 1.0809 0.8601 0.031 Uiso 1 1 calc R . . . .
O1W O 0.8780(8) 0.7639(6) 0.5712(5) 0.077(2) Uani 1 1 d . . . . .
H1WA H 0.8301 0.7601 0.6234 0.116 Uiso 1 1 d G . . . .
H1WB H 0.9030 0.7044 0.5547 0.116 Uiso 1 1 d G . . . .


_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
Co1 Co2 2.8543(10) . ?
Co1 O2 2.044(5) 2_656 ?
Co1 O3 2.017(5) . ?
Co1 O5 2.001(4) . ?
Co1 O7 2.332(5) 2_647 ?
Co1 N4 2.096(6) 1_445 ?
Co2 O1 2.210(5) 2_656 ?
Co2 O4 2.030(4) . ?
Co2 O6 2.014(4) . ?
Co2 O7 2.361(5) 2_647 ?
Co2 O8 2.020(5) 2_647 ?
Co2 N1 2.080(5) . ?
Co2 C20 2.512(7) 2_647 ?
O1 Co2 2.210(5) 2_646 ?
O1 C1 1.275(8) . ?
O2 Co1 2.044(5) 2_646 ?
O2 C1 1.267(8) . ?
O3 C10 1.261(8) . ?
O4 C10 1.270(7) . ?
O5 C11 1.262(8) . ?
O6 C11 1.269(7) . ?
O7 Co1 2.332(5) 2_657 ?
O7 Co2 2.361(5) 2_657 ?
O7 C20 1.256(8) . ?
O8 Co2 2.020(5) 2_657 ?
O8 C20 1.269(8) . ?
O9 C26 1.243(8) . ?
O10 C30 1.244(7) . ?
N1 C21 1.331(8) . ?
N1 C22 1.341(8) . ?
N2 H2 0.8800 . ?
N2 C26 1.326(8) . ?
N2 C27 1.457(8) . ?
N3 H3 0.8800 . ?
N3 C29 1.465(8) . ?
N3 C30 1.329(8) . ?
N4 Co1 2.096(5) 1_665 ?
N4 C34 1.352(8) . ?
N4 C35 1.343(8) . ?
C1 C2 1.519(10) . ?
C2 H2A 1.0000 . ?
C2 C3 1.506(10) . ?
C2 C5 1.545(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.603(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C9 1.502(9) . ?
C5 C6 1.518(11) . ?
C5 C7 1.552(11) . ?
C5 C9 1.580(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.561(10) . ?
C9 C10 1.524(9) . ?
C11 C12 1.514(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.570(8) . ?
C12 C15 1.532(9) . ?
C13 C14 1.517(9) . ?
C13 C16 1.525(9) . ?
C13 C18 1.587(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C17 1.519(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.537(9) . ?
C18 C19 1.540(9) . ?
C18 C20 1.526(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Co2 2.512(7) 2_657 ?
C21 H21 0.9500 . ?
C21 C25 1.382(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(9) . ?
C25 C26 1.501(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.527(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.513(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.508(9) . ?
C31 C32 1.381(9) . ?
C31 C35 1.385(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8701 . ?

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
O2 Co1 Co2 107.27(13) 2_656 . ?
O2 Co1 O7 160.25(17) 2_656 2_647 ?
O2 Co1 N4 113.0(2) 2_656 1_445 ?
O3 Co1 Co2 82.38(13) . . ?
O3 Co1 O2 93.45(19) . 2_656 ?
O3 Co1 O7 85.16(19) . 2_647 ?
O3 Co1 N4 92.5(2) . 1_445 ?
O5 Co1 O2 95.05(19) . 2_656 ?
O5 Co1 O3 162.66(17) . . ?
O5 Co1 O7 81.73(18) . 2_647 ?
O5 Co1 N4 98.03(19) . 1_445 ?
N4 Co1 O7 86.76(19) 1_445 2_647 ?
O1 Co2 O7 107.78(17) 2_656 2_647 ?
O4 Co2 O1 84.63(19) . 2_656 ?
O4 Co2 O7 84.21(18) . 2_647 ?
O4 Co2 N1 90.10(19) . . ?
O6 Co2 O1 81.62(19) . 2_656 ?
O6 Co2 O4 161.19(18) . . ?
O6 Co2 O7 87.83(18) . 2_647 ?
O6 Co2 O8 96.13(19) . 2_647 ?
O6 Co2 N1 102.8(2) . . ?
O8 Co2 O1 167.48(19) 2_647 2_656 ?
O8 Co2 O4 94.52(19) 2_647 . ?
O8 Co2 O7 59.74(17) 2_647 2_647 ?
O8 Co2 N1 101.9(2) 2_647 . ?
N1 Co2 O1 90.6(2) . 2_656 ?
N1 Co2 O7 160.11(19) . 2_647 ?
C1 O1 Co2 156.6(5) . 2_646 ?
C1 O2 Co1 98.7(4) . 2_646 ?
C10 O3 Co1 125.3(4) . . ?
C10 O4 Co2 127.2(4) . . ?
C11 O5 Co1 126.7(4) . . ?
C11 O6 Co2 125.2(4) . . ?
Co1 O7 Co2 74.92(15) 2_657 2_657 ?
C20 O7 Co1 156.8(4) . 2_657 ?
C20 O7 Co2 81.9(4) . 2_657 ?
C20 O8 Co2 97.0(4) . 2_657 ?
C21 N1 Co2 123.6(4) . . ?
C21 N1 C22 117.7(5) . . ?
C22 N1 Co2 118.0(5) . . ?
C26 N2 H2 117.8 . . ?
C26 N2 C27 124.4(5) . . ?
C27 N2 H2 117.8 . . ?
C29 N3 H3 118.9 . . ?
C30 N3 H3 118.9 . . ?
C30 N3 C29 122.3(6) . . ?
C34 N4 Co1 122.3(4) . 1_665 ?
C35 N4 Co1 119.5(4) . 1_665 ?
C35 N4 C34 116.5(5) . . ?
O1 C1 C2 119.2(6) . . ?
O2 C1 O1 121.6(7) . . ?
O2 C1 C2 119.1(6) . . ?
C1 C2 H2A 106.8 . . ?
C1 C2 C5 112.5(6) . . ?
C3 C2 C1 114.1(6) . . ?
C3 C2 H2A 106.8 . . ?
C3 C2 C5 109.2(6) . . ?
C5 C2 H2A 106.8 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C2 C3 C4 103.6(6) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C9 C4 C3 106.2(6) . . ?
C9 C4 H4A 110.5 . . ?
C9 C4 H4B 110.5 . . ?
C2 C5 C7 112.9(6) . . ?
C2 C5 C9 100.2(6) . . ?
C6 C5 C2 111.1(7) . . ?
C6 C5 C7 106.7(7) . . ?
C6 C5 C9 110.6(6) . . ?
C7 C5 C9 115.3(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C4 C9 C5 103.9(6) . . ?
C4 C9 C8 110.3(6) . . ?
C4 C9 C10 114.8(6) . . ?
C8 C9 C5 108.7(6) . . ?
C10 C9 C5 111.1(5) . . ?
C10 C9 C8 108.0(5) . . ?
O3 C10 O4 124.8(6) . . ?
O3 C10 C9 118.7(6) . . ?
O4 C10 C9 116.4(6) . . ?
O5 C11 O6 124.8(6) . . ?
O5 C11 C12 117.3(5) . . ?
O6 C11 C12 117.9(6) . . ?
C11 C12 H12 107.8 . . ?
C11 C12 C13 113.8(5) . . ?
C11 C12 C15 115.5(5) . . ?
C13 C12 H12 107.8 . . ?
C15 C12 H12 107.8 . . ?
C15 C12 C13 103.6(5) . . ?
C12 C13 C18 100.6(5) . . ?
C14 C13 C12 112.9(5) . . ?
C14 C13 C16 108.5(5) . . ?
C14 C13 C18 114.7(5) . . ?
C16 C13 C12 109.8(5) . . ?
C16 C13 C18 110.1(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 110.5 . . ?
C12 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C17 C15 C12 106.2(5) . . ?
C17 C15 H15A 110.5 . . ?
C17 C15 H15B 110.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 110.1 . . ?
C15 C17 H17B 110.1 . . ?
C15 C17 C18 108.1(5) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 C13 103.3(5) . . ?
C17 C18 C19 110.3(5) . . ?
C19 C18 C13 111.6(5) . . ?
C20 C18 C13 110.4(5) . . ?
C20 C18 C17 113.6(5) . . ?
C20 C18 C19 107.6(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 Co2 68.5(4) . 2_657 ?
O7 C20 O8 121.4(6) . . ?
O7 C20 C18 120.3(6) . . ?
O8 C20 Co2 53.0(3) . 2_657 ?
O8 C20 C18 118.3(6) . . ?
C18 C20 Co2 170.7(5) . 2_657 ?
N1 C21 H21 118.4 . . ?
N1 C21 C25 123.2(6) . . ?
C25 C21 H21 118.4 . . ?
N1 C22 H22 118.4 . . ?
N1 C22 C23 123.2(6) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.3(6) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C21 C25 C26 121.9(6) . . ?
C24 C25 C21 118.3(6) . . ?
C24 C25 C26 119.8(6) . . ?
O9 C26 N2 123.1(6) . . ?
O9 C26 C25 120.0(6) . . ?
N2 C26 C25 116.8(6) . . ?
N2 C27 H27A 108.7 . . ?
N2 C27 H27B 108.7 . . ?
N2 C27 C28 114.1(5) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.3(5) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
N3 C29 C28 113.8(5) . . ?
N3 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O10 C30 N3 122.1(6) . . ?
O10 C30 C31 119.6(5) . . ?
N3 C30 C31 118.1(6) . . ?
C32 C31 C30 124.6(6) . . ?
C32 C31 C35 118.5(6) . . ?
C35 C31 C30 116.9(6) . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(6) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 H33 120.4 . . ?
N4 C34 C33 123.3(6) . . ?
N4 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N4 C35 C31 123.9(6) . . ?
N4 C35 H35 118.0 . . ?
C31 C35 H35 118.0 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O10 0.88 1.94 2.814(7) 172.4 2_747
N3 H3 O9 0.88 2.24 2.911(7) 133.2 .
O1W H1WA O9 0.87 2.53 2.894(9) 106.0 .

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1562413'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H52 Co2 N4 O12'
_chemical_formula_weight         862.68

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'
Co Co 0.3494 0.9721 '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'

_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                   11.653(6)
_cell_length_b                   13.074(6)
_cell_length_c                   13.802(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.036(6)
_cell_angle_gamma                90
_cell_volume                     2030.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16079
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      25.384

_exptl_crystal_description       chunk
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.881
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            16079
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.810
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3729
_reflns_number_gt                2219
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0805P)²+8.0330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3729
_refine_ls_number_parameters     247
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Co1 Co 0.12209(8) 0.49814(7) 0.52898(8) 0.0552(4) Uani 1 1 d . . . . .
O1 O 0.6571(10) 0.4168(10) 0.7948(9) 0.0716(17) Uani 0.5 1 d . . P A -1
O2 O 0.3616(10) 0.5961(10) 1.2646(9) 0.0716(17) Uani 0.5 1 d . . P A -1
O3 O 0.1140(11) 0.6398(9) 0.4945(10) 0.0511(13) Uani 0.5 1 d . . P B 1
O3A O 0.1564(11) 0.6499(8) 0.4894(9) 0.0511(13) Uani 0.5 1 d . . P B 2
O4 O -0.0879(10) 0.6508(8) 0.4304(7) 0.0511(13) Uani 0.5 1 d . . P B 1
O4A O -0.0391(10) 0.6403(8) 0.4576(8) 0.0511(13) Uani 0.5 1 d . . P B 2
O5 O -0.0303(11) 0.9587(8) 0.1192(9) 0.0511(13) Uani 0.5 1 d . . P B 1
O5A O 0.1231(12) 0.9676(8) 0.1586(7) 0.0511(13) Uani 0.5 1 d . . P B 2
O6 O 0.1617(12) 0.9613(9) 0.1896(7) 0.0511(13) Uani 0.5 1 d . . P B 1
O6A O -0.0732(11) 0.9597(8) 0.1306(9) 0.0511(13) Uani 0.5 1 d . . P B 2
N1 N 0.2898(13) 0.4405(11) 0.5415(9) 0.0545(11) Uani 0.5 1 d . . P A -1
N2 N 0.5523(12) 0.5624(11) 0.7844(11) 0.0716(17) Uani 0.5 1 d . . P A -1
H2 H 0.4966 0.6013 0.7469 0.086 Uiso 0.5 1 calc R U P A -1
N3 N 0.4980(13) 0.4770(12) 1.2514(11) 0.0716(17) Uani 0.5 1 d . . P A -1
H3 H 0.5349 0.4208 1.2776 0.086 Uiso 0.5 1 calc R U P A -1
N4 N 0.2792(13) 0.4550(11) 1.5025(9) 0.0545(11) Uani 0.5 1 d . . P A -1
C1 C 0.3700(12) 0.4656(10) 0.6339(10) 0.0545(11) Uani 0.5 1 d . . P A -1
H1 H 0.3424 0.5020 0.6830 0.065 Uiso 0.5 1 calc R U P A -1
C2 C 0.4914(13) 0.4370(10) 0.6544(11) 0.0545(11) Uani 0.5 1 d . . P A -1
C3 C 0.5303(13) 0.3813(10) 0.5847(10) 0.0545(11) Uani 0.5 1 d . . P A -1
H3A H 0.6105 0.3589 0.5991 0.065 Uiso 0.5 1 calc R U P A -1
C4 C 0.4480(15) 0.3569(12) 0.4892(13) 0.0545(11) Uani 0.5 1 d . . P A -1
H4 H 0.4738 0.3241 0.4371 0.065 Uiso 0.5 1 calc R U P A -1
C5 C 0.3307(13) 0.3836(10) 0.4774(12) 0.0545(11) Uani 0.5 1 d . . P A -1
H5 H 0.2745 0.3596 0.4191 0.065 Uiso 0.5 1 calc R U P A -1
C6 C 0.5701(17) 0.4720(16) 0.7502(14) 0.0716(17) Uani 0.5 1 d . . P A -1
C7 C 0.6209(14) 0.6027(17) 0.8828(11) 0.085(5) Uani 0.5 1 d D U P A -1
H7A H 0.6328 0.6772 0.8774 0.102 Uiso 0.5 1 calc R U P A -1
H7B H 0.7000 0.5697 0.9021 0.102 Uiso 0.5 1 calc R U P A -1
C8 C 0.556(3) 0.582(2) 0.9620(19) 0.142(10) Uani 0.5 1 d D U P A -1
H8A H 0.4833 0.6245 0.9439 0.170 Uiso 0.5 1 calc R U P A -1
H8B H 0.6066 0.6116 1.0251 0.170 Uiso 0.5 1 calc R U P A -1
C9 C 0.518(2) 0.4752(18) 0.9891(18) 0.124(8) Uani 0.5 1 d D U P A -1
H9A H 0.4678 0.4424 0.9279 0.149 Uiso 0.5 1 calc R U P A -1
H9B H 0.5892 0.4321 1.0143 0.149 Uiso 0.5 1 calc R U P A -1
C10 C 0.4480(19) 0.4807(19) 1.0688(13) 0.100(7) Uani 0.5 1 d D U P A -1
H10A H 0.3785 0.5263 1.0458 0.120 Uiso 0.5 1 calc R U P A -1
H10B H 0.4189 0.4117 1.0803 0.120 Uiso 0.5 1 calc R U P A -1
C11 C 0.5295(16) 0.5217(17) 1.1658(11) 0.094(6) Uani 0.5 1 d D U P A -1
H11A H 0.6130 0.5049 1.1683 0.112 Uiso 0.5 1 calc R U P A -1
H11B H 0.5221 0.5970 1.1678 0.112 Uiso 0.5 1 calc R U P A -1
C12 C 0.4142(16) 0.5172(15) 1.2938(14) 0.0716(17) Uani 0.5 1 d . . P A -1
C13 C 0.3417(12) 0.3740(11) 1.5467(12) 0.0545(11) Uani 0.5 1 d . . P A -1
H13 H 0.3197 0.3436 1.6018 0.065 Uiso 0.5 1 calc R U P A -1
C14 C 0.4372(14) 0.3312(12) 1.5171(12) 0.0545(11) Uani 0.5 1 d . . P A -1
H14 H 0.4825 0.2757 1.5517 0.065 Uiso 0.5 1 calc R U P A -1
C15 C 0.4617(13) 0.3793(10) 1.4281(11) 0.0545(11) Uani 0.5 1 d . . P A -1
H15 H 0.5243 0.3543 1.4022 0.065 Uiso 0.5 1 calc R U P A -1
C16 C 0.3944(12) 0.4594(11) 1.3831(10) 0.0545(11) Uani 0.5 1 d . . P A -1
C17 C 0.3032(12) 0.4965(11) 1.4232(10) 0.0545(11) Uani 0.5 1 d . . P A -1
H17 H 0.2574 0.5533 1.3920 0.065 Uiso 0.5 1 calc R U P A -1
C18 C 0.0206(15) 0.6893(17) 0.4534(14) 0.0511(13) Uani 0.5 1 d . . P B 1
C18A C 0.0568(16) 0.6859(17) 0.4603(15) 0.0511(13) Uani 0.5 1 d . . P B 2
C19 C 0.052(3) 0.951(3) 0.1971(18) 0.0511(13) Uani 0.5 1 d D . P B 1
C19A C 0.035(3) 0.952(3) 0.186(2) 0.0511(13) Uani 0.5 1 d . . P B 2
C20 C 0.046(3) 0.925(3) 0.302(2) 0.0392(17) Uani 0.5 1 d D . P B 1
H20 H 0.1054 0.9694 0.3487 0.047 Uiso 0.5 1 calc R U P B 1
C20A C 0.030(3) 0.923(3) 0.293(2) 0.0392(17) Uani 0.5 1 d . . P B 2
H20A H -0.0355 0.9646 0.3081 0.047 Uiso 0.5 1 calc R U P B 2
C21 C -0.0757(16) 0.9460(14) 0.3245(12) 0.080(3) Uani 0.5 1 d D . P B 1
H21A H -0.1418 0.9410 0.2629 0.096 Uiso 0.5 1 calc R U P B 1
H21B H -0.0774 1.0143 0.3551 0.096 Uiso 0.5 1 calc R U P B 1
C21A C 0.1453(16) 0.9431(15) 0.3807(12) 0.080(3) Uani 0.5 1 d . . P B 2
H21C H 0.2164 0.9452 0.3542 0.096 Uiso 0.5 1 calc R U P B 2
H21D H 0.1389 1.0091 0.4141 0.096 Uiso 0.5 1 calc R U P B 2
C22 C -0.0823(17) 0.8589(14) 0.4001(12) 0.080(3) Uani 0.5 1 d D . P B 1
H22A H -0.0913 0.8890 0.4635 0.096 Uiso 0.5 1 calc R U P B 1
H22B H -0.1524 0.8152 0.3718 0.096 Uiso 0.5 1 calc R U P B 1
C22A C 0.1540(17) 0.8579(16) 0.4521(13) 0.080(3) Uani 0.5 1 d . . P B 2
H22C H 0.2218 0.8135 0.4490 0.096 Uiso 0.5 1 calc R U P B 2
H22D H 0.1691 0.8855 0.5211 0.096 Uiso 0.5 1 calc R U P B 2
C23 C 0.0199(14) 0.8002(19) 0.4190(16) 0.0392(17) Uani 0.5 1 d D . P B 1
C23A C 0.0496(14) 0.8000(19) 0.4302(16) 0.0392(17) Uani 0.5 1 d D . P B 2
C24 C 0.0786(12) 0.8169(9) 0.3304(9) 0.0392(17) Uani 0.5 1 d . . P B 1
C24A C -0.0016(12) 0.8066(9) 0.3045(9) 0.0392(17) Uani 0.5 1 d . . P B 2
C25 C 0.041(2) 0.741(2) 0.253(2) 0.089(3) Uani 0.5 1 d . . P B 1
H25A H -0.0456 0.7384 0.2316 0.133 Uiso 0.5 1 calc R U P B 1
H25B H 0.0726 0.6740 0.2786 0.133 Uiso 0.5 1 calc R U P B 1
H25C H 0.0720 0.7593 0.1952 0.133 Uiso 0.5 1 calc R U P B 1
C25A C -0.1236(18) 0.7795(13) 0.2528(13) 0.089(3) Uani 0.5 1 d . . P B 2
H25D H -0.1787 0.8237 0.2765 0.133 Uiso 0.5 1 calc R U P B 2
H25E H -0.1384 0.7079 0.2669 0.133 Uiso 0.5 1 calc R U P B 2
H25F H -0.1358 0.7888 0.1804 0.133 Uiso 0.5 1 calc R U P B 2
C26 C 0.2247(17) 0.8115(13) 0.3603(13) 0.089(3) Uani 0.5 1 d . . P B 1
H26A H 0.2523 0.8115 0.2990 0.133 Uiso 0.5 1 calc R U P B 1
H26B H 0.2513 0.7487 0.3983 0.133 Uiso 0.5 1 calc R U P B 1
H26C H 0.2575 0.8710 0.4014 0.133 Uiso 0.5 1 calc R U P B 1
C26A C 0.087(2) 0.738(2) 0.267(2) 0.089(3) Uani 0.5 1 d . . P B 2
H26D H 0.0713 0.7439 0.1938 0.133 Uiso 0.5 1 calc R U P B 2
H26E H 0.0765 0.6662 0.2845 0.133 Uiso 0.5 1 calc R U P B 2
H26F H 0.1685 0.7593 0.2984 0.133 Uiso 0.5 1 calc R U P B 2
C27 C 0.1284(18) 0.8552(14) 0.4923(13) 0.089(3) Uani 0.5 1 d D . P B 1
H27A H 0.1074 0.8735 0.5544 0.133 Uiso 0.5 1 calc R U P B 1
H27B H 0.1483 0.9172 0.4604 0.133 Uiso 0.5 1 calc R U P B 1
H27C H 0.1970 0.8090 0.5079 0.133 Uiso 0.5 1 calc R U P B 1
C27A C -0.0578(18) 0.8519(13) 0.4641(14) 0.089(3) Uani 0.5 1 d D . P B 2
H27D H -0.1311 0.8136 0.4356 0.133 Uiso 0.5 1 calc R U P B 2
H27E H -0.0676 0.9226 0.4400 0.133 Uiso 0.5 1 calc R U P B 2
H27F H -0.0405 0.8512 0.5374 0.133 Uiso 0.5 1 calc R U P B 2
O1W O 0.6372(7) 0.2895(7) 0.3302(8) 0.147(4) Uani 1 1 d G . . C 1
H1WA H 0.6414 0.3056 0.2700 0.221 Uiso 1 1 d G U . C 1
H1WB H 0.6975 0.3159 0.3740 0.221 Uiso 1 1 d G U . C 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5A 1.841(10) 4_576 ?
Co1 O3 1.908(12) . ?
Co1 N1 2.059(15) . ?
Co1 O4A 2.083(12) 3_566 ?
Co1 O4 2.093(11) 3_566 ?
Co1 O5 2.111(13) 2_545 ?
Co1 O3A 2.124(10) . ?
Co1 O6A 2.186(11) 2_545 ?
Co1 O6 2.208(9) 4_576 ?
Co1 Co1 2.749(2) 3_566 ?
O1 C6 1.27(2) . ?
O2 C12 1.21(2) . ?
O3 C18 1.27(2) . ?
O3A C18A 1.22(2) . ?
O4 C18 1.32(2) . ?
O4 Co1 2.093(11) 3_566 ?
O4A C18A 1.26(2) . ?
O4A Co1 2.083(12) 3_566 ?
O5 C19 1.25(3) . ?
O5 Co1 2.111(13) 2 ?
O5A C19A 1.20(3) . ?
O5A Co1 1.841(10) 4_575 ?
O6 C19 1.31(3) . ?
O6 Co1 2.208(9) 4_575 ?
O6A C19A 1.30(3) . ?
O6A Co1 2.186(11) 2 ?
N1 C5 1.33(2) . ?
N1 C1 1.410(19) . ?
N2 C6 1.31(2) . ?
N2 C7 1.48(2) . ?
N2 H2 0.8800 . ?
N3 C12 1.37(2) . ?
N3 C11 1.45(2) . ?
N3 H3 0.8800 . ?
N4 C17 1.314(17) . ?
N4 C13 1.34(2) . ?
C1 C2 1.419(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(17) . ?
C2 C6 1.47(2) . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.503(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.548(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C16 1.51(2) . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.473(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(18) . ?
C17 H17 0.9500 . ?
C18 C23 1.52(3) . ?
C18A C23A 1.54(3) . ?
C19 C20 1.509(19) . ?
C19A C20A 1.54(3) . ?
C20 C24 1.49(4) . ?
C20 C21 1.55(4) . ?
C20 H20 1.0000 . ?
C20A C21A 1.58(3) . ?
C20A C24A 1.59(4) . ?
C20A H20A 1.0000 . ?
C21 C22 1.559(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A C22A 1.47(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 C23 1.38(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22A C23A 1.40(3) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 C24 1.56(3) . ?
C23 C27 1.573(17) . ?
C23A C27A 1.596(17) . ?
C23A C24A 1.68(3) . ?
C24 C25 1.44(3) . ?
C24 C26 1.65(2) . ?
C24A C25A 1.46(2) . ?
C24A C26A 1.56(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8700 . ?

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
O3 Co1 N1 111.1(5) . . ?
O5A Co1 O4A 90.6(5) 4_576 3_566 ?
O3 Co1 O4 165.7(4) . 3_566 ?
N1 Co1 O4 83.1(5) . 3_566 ?
O3 Co1 O5 90.9(5) . 2_545 ?
N1 Co1 O5 102.9(5) . 2_545 ?
O4 Co1 O5 87.0(4) 3_566 2_545 ?
O5A Co1 O3A 93.9(5) 4_576 . ?
O4A Co1 O3A 163.3(4) 3_566 . ?
O5A Co1 O6A 165.8(4) 4_576 2_545 ?
O4A Co1 O6A 83.3(4) 3_566 2_545 ?
O3A Co1 O6A 88.4(4) . 2_545 ?
O3 Co1 O6 90.1(5) . 4_576 ?
N1 Co1 O6 93.3(5) . 4_576 ?
O4 Co1 O6 87.7(4) 3_566 4_576 ?
O5 Co1 O6 162.2(4) 2_545 4_576 ?
C18 O3 Co1 126.1(11) . . ?
C18A O3A Co1 102.6(12) . . ?
C18 O4 Co1 121.8(11) . 3_566 ?
C18A O4A Co1 146.9(12) . 3_566 ?
C19 O5 Co1 159.7(16) . 2 ?
C19A O5A Co1 124.0(13) . 4_575 ?
C19 O6 Co1 98.6(11) . 4_575 ?
C19A O6A Co1 124.8(16) . 2 ?
C5 N1 C1 117.5(14) . . ?
C5 N1 Co1 130.0(12) . . ?
C1 N1 Co1 112.5(10) . . ?
C6 N2 C7 123.6(17) . . ?
C6 N2 H2 118.2 . . ?
C7 N2 H2 118.2 . . ?
C12 N3 C11 123.6(17) . . ?
C12 N3 H3 118.2 . . ?
C11 N3 H3 118.2 . . ?
C17 N4 C13 119.9(14) . . ?
N1 C1 C2 120.8(12) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.5(13) . . ?
C3 C2 C6 123.4(14) . . ?
C1 C2 C6 117.0(13) . . ?
C2 C3 C4 119.5(14) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 116.9(14) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C5 C4 125.2(16) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
O1 C6 N2 121.4(18) . . ?
O1 C6 C2 119.6(16) . . ?
N2 C6 C2 118.9(17) . . ?
N2 C7 C8 110.6(16) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 125(2) . . ?
C7 C8 H8A 106.2 . . ?
C9 C8 H8A 106.2 . . ?
C7 C8 H8B 106.2 . . ?
C9 C8 H8B 106.2 . . ?
H8A C8 H8B 106.4 . . ?
C10 C9 C8 111.9(14) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 108.8(17) . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C11 C10 110.0(15) . . ?
N3 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O2 C12 N3 122.7(17) . . ?
O2 C12 C16 121.6(15) . . ?
N3 C12 C16 115.6(16) . . ?
N4 C13 C14 124.3(14) . . ?
N4 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 114.5(14) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
C16 C15 C14 119.8(13) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.5(13) . . ?
C15 C16 C12 124.4(13) . . ?
C17 C16 C12 116.0(13) . . ?
N4 C17 C16 122.0(14) . . ?
N4 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
O3 C18 O4 124.8(19) . . ?
O3 C18 C23 124.0(16) . . ?
O4 C18 C23 111.2(14) . . ?
O3A C18A O4A 126(2) . . ?
O3A C18A C23A 116.2(15) . . ?
O4A C18A C23A 117.6(16) . . ?
O5 C19 O6 118(2) . . ?
O5 C19 C20 129(3) . . ?
O6 C19 C20 113(2) . . ?
O5A C19A O6A 125(2) . . ?
O5A C19A C20A 127(2) . . ?
O6A C19A C20A 108(3) . . ?
C24 C20 C19 113(3) . . ?
C24 C20 C21 107(2) . . ?
C19 C20 C21 116(3) . . ?
C24 C20 H20 106.8 . . ?
C19 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
C19A C20A C21A 117(2) . . ?
C19A C20A C24A 113(3) . . ?
C21A C20A C24A 105(2) . . ?
C19A C20A H20A 107.0 . . ?
C21A C20A H20A 107.0 . . ?
C24A C20A H20A 107.0 . . ?
C20 C21 C22 102.3(17) . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C22A C21A C20A 106.6(18) . . ?
C22A C21A H21C 110.4 . . ?
C20A C21A H21C 110.4 . . ?
C22A C21A H21D 110.4 . . ?
C20A C21A H21D 110.4 . . ?
H21C C21A H21D 108.6 . . ?
C23 C22 C21 110.0(17) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23A C22A C21A 111.1(18) . . ?
C23A C22A H22C 109.4 . . ?
C21A C22A H22C 109.4 . . ?
C23A C22A H22D 109.4 . . ?
C21A C22A H22D 109.4 . . ?
H22C C22A H22D 108.0 . . ?
C22 C23 C18 121.4(17) . . ?
C22 C23 C24 107.7(18) . . ?
C18 C23 C24 114.1(16) . . ?
C22 C23 C27 112.1(19) . . ?
C18 C23 C27 107.2(16) . . ?
C24 C23 C27 89.9(13) . . ?
C22A C23A C18A 118.8(17) . . ?
C22A C23A C27A 114.3(19) . . ?
C18A C23A C27A 108.9(16) . . ?
C22A C23A C24A 104.5(17) . . ?
C18A C23A C24A 107.9(15) . . ?
C27A C23A C24A 100.7(13) . . ?
C25 C24 C20 116.7(17) . . ?
C25 C24 C23 112.2(16) . . ?
C20 C24 C23 101.8(16) . . ?
C25 C24 C26 104.4(14) . . ?
C20 C24 C26 106.6(16) . . ?
C23 C24 C26 115.6(12) . . ?
C25A C24A C26A 110.0(15) . . ?
C25A C24A C20A 113.9(15) . . ?
C26A C24A C20A 109.5(19) . . ?
C25A C24A C23A 122.1(12) . . ?
C26A C24A C23A 103.1(14) . . ?
C20A C24A C23A 97.1(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23A C27A H27D 109.5 . . ?
C23A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C23A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?



_refine_diff_density_max         0.573
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_p21
_database_code_depnum_ccdc_archive 'CCDC 1559573'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H63 Cd2 N8 O12, 5(H2 O)'
_chemical_formula_sum            'C52 H73 Cd2 N8 O17'
_chemical_formula_weight         1306.98
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   13.2458(10)
_cell_length_b                   10.4071(8)
_cell_length_c                   19.9682(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5920(10)
_cell_angle_gamma                90.00
_cell_volume                     2751.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0529 before and 0.0454 after correction. The Ratio of minimum to maximum transmission is 0.9004. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22348
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.54
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                9167
_reflns_number_total             10054
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10054
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0387P)²+3.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12A) = Uanis(O12)
Uanis(O5W) = Uanis(O6W)
3. Others
 Fixed Sof: O12(0.5) O12A(0.5) O5W(0.5) H5WA(0.5) H5WB(0.5) O6W(0.5) H6WA(0.5)
 H6WB(0.5)
4.a Riding coordinates:
 O4W(H4WA,H4WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O1W(H1WA,H1WB), O2W(H2WA,
 H2WB), O6W(H6WA,H6WB)
4.b Ternary CH refined with riding coordinates:
 C5(H5), C12(H12)
4.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B)
4.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N7(H7), C21(H21), C22(H22), C23(H23), C25(H25), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C48(H48),
  C50(H50), C51(H51), C52(H52)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.07216(2) 0.30918(3) 0.701434(15) 0.02727(9) Uani 1 d . . .
Cd2 Cd 0.08067(2) 0.56083(3) 0.198663(15) 0.03060(10) Uani 1 d . . .
O1 O 0.1902(3) 0.4068(5) 0.13694(18) 0.0548(12) Uani 1 d . . .
O2 O 0.0733(3) 0.5224(4) 0.08507(17) 0.0386(11) Uani 1 d . . .
O3 O 0.0337(3) 0.2318(4) -0.18908(18) 0.0399(10) Uani 1 d . . .
O4 O 0.1610(3) 0.3636(4) -0.19333(18) 0.0406(10) Uani 1 d . . .
O4W O 0.3654(5) 0.4207(13) -0.1778(4) 0.218(7) Uani 1 d . . .
H4WA H 0.3463 0.3681 -0.2095 0.328 Uiso 1 d . . R
H4WB H 0.3916 0.4891 -0.1953 0.328 Uiso 1 d . . R
O5 O 0.1550(3) 0.4891(4) 0.29691(17) 0.0366(9) Uani 1 d . . .
O6 O 0.0450(3) 0.6371(4) 0.32290(19) 0.0391(9) Uani 1 d . . .
O7 O 0.1561(3) 0.4775(4) 0.64342(16) 0.0392(9) Uani 1 d . . .
O8 O 0.0763(2) 0.3297(4) 0.58518(15) 0.0339(9) Uani 1 d . . .
O9 O 0.4801(4) -0.0883(6) 0.7750(3) 0.096(2) Uani 1 d . . .
O10 O 0.7329(4) 0.3949(6) 1.0524(3) 0.0886(19) Uani 1 d . . .
O11 O 0.7557(5) 0.4848(6) 0.5389(3) 0.092(2) Uani 1 d . . .
O12 O 0.5155(8) 0.8909(13) 0.2750(6) 0.084(4) Uani 0.50 d A 1 .
O12A O 0.4653(8) 0.9568(14) 0.2990(6) 0.084(4) Uani 0.50 d A 2 .
N1 N 0.2107(3) 0.7116(5) 0.1876(2) 0.0331(11) Uani 1 d . . .
N2 N 0.4372(4) 0.7550(6) 0.3345(3) 0.0623(17) Uani 1 d A . .
H2 H 0.3968 0.6881 0.3307 0.075 Uiso 1 calc . . R
N3 N 0.6354(4) 0.5976(6) 0.5882(3) 0.0630(16) Uani 1 d . . .
H3 H 0.6133 0.6322 0.6253 0.076 Uiso 1 calc . . R
N4 N 0.9336(3) 0.4486(5) 0.7079(2) 0.0296(10) Uani 1 d . . .
N5 N 0.2028(3) 0.1563(5) 0.6894(2) 0.0304(10) Uani 1 d . . .
N6 N 0.4388(4) 0.0868(7) 0.8310(3) 0.0616(17) Uani 1 d . . .
N7 N 0.6445(4) 0.2396(8) 1.1021(3) 0.075(2) Uani 1 d . . .
H7 H 0.6414 0.1861 1.1361 0.090 Uiso 1 calc . . R
N8 N 0.9465(3) 0.4152(5) 1.2054(2) 0.0326(11) Uani 1 d . . .
C1 C 0.1359(4) 0.4318(6) 0.0860(2) 0.0321(12) Uani 1 d . . .
C2 C 0.1398(4) 0.3334(6) 0.0287(2) 0.0442(14) Uani 1 d . . .
C53 C 0.1517(4) 0.6795(4) 0.4518(2) 0.0293(10) Uani 1 d . . .
H53A H 0.0844 0.7193 0.4445 0.035 Uiso 1 calc . . R
H53B H 0.2043 0.7422 0.4395 0.035 Uiso 1 calc . . R
C3 C 0.2406(5) 0.2841(6) 0.0101(3) 0.0581(17) Uani 1 d . . .
H3A H 0.2624 0.2139 0.0407 0.070 Uiso 1 calc . . R
H3B H 0.2915 0.3537 0.0129 0.070 Uiso 1 calc . . R
C4 C 0.2294(5) 0.2341(6) -0.0623(3) 0.0526(16) Uani 1 d . . .
H4A H 0.2788 0.2765 -0.0913 0.063 Uiso 1 calc . . R
H4B H 0.2408 0.1401 -0.0637 0.063 Uiso 1 calc . . R
C5 C 0.1232(4) 0.2658(5) -0.0854(2) 0.0414(13) Uani 1 d . . .
H5 H 0.0804 0.1901 -0.0741 0.050 Uiso 1 calc . . R
C6 C 0.0901(4) 0.3788(6) -0.0393(2) 0.0387(13) Uani 1 d . . .
C7 C 0.1071(4) 0.2903(6) -0.1602(2) 0.0291(13) Uani 1 d . . .
C8 C 0.1376(4) 0.5072(7) -0.0608(3) 0.0494(17) Uani 1 d . . .
H8A H 0.1087 0.5331 -0.1045 0.074 Uiso 1 calc . . GR
H8B H 0.2108 0.4965 -0.0642 0.074 Uiso 1 calc . . GR
H8C H 0.1236 0.5735 -0.0275 0.074 Uiso 1 calc . . GR
C9 C -0.0215(4) 0.3880(7) -0.0393(3) 0.0486(15) Uani 1 d . . .
H9A H -0.0417 0.4492 -0.0048 0.073 Uiso 1 calc . . GR
H9B H -0.0502 0.3034 -0.0298 0.073 Uiso 1 calc . . GR
H9C H -0.0466 0.4177 -0.0833 0.073 Uiso 1 calc . . GR
C10 C 0.0797(6) 0.2160(6) 0.0584(3) 0.0657(19) Uani 1 d . . .
H10A H 0.1158 0.1834 0.0984 0.099 Uiso 1 calc . . GR
H10B H 0.0740 0.1476 0.0248 0.099 Uiso 1 calc . . GR
H10C H 0.0120 0.2443 0.0705 0.099 Uiso 1 calc . . GR
C11 C 0.1151(3) 0.5616(7) 0.3396(2) 0.0282(10) Uani 1 d . . .
C12 C 0.1609(3) 0.5541(5) 0.41072(19) 0.0279(9) Uani 1 d . . .
H12 H 0.2346 0.5354 0.4067 0.034 Uiso 1 calc . . R
C13 C 0.1671(4) 0.6343(5) 0.5253(2) 0.0361(11) Uani 1 d . . .
H13A H 0.1100 0.6632 0.5526 0.043 Uiso 1 calc . . R
H13B H 0.2303 0.6706 0.5449 0.043 Uiso 1 calc . . R
C14 C 0.1726(3) 0.4852(5) 0.5245(2) 0.0287(10) Uani 1 d . . .
C16 C 0.1166(4) 0.4497(5) 0.4569(2) 0.0278(11) Uani 1 d . . .
C17 C 0.1298(4) 0.4284(5) 0.5880(2) 0.0281(11) Uani 1 d . . .
C18 C 0.1400(4) 0.3164(6) 0.4325(3) 0.0455(12) Uani 1 d . . .
H18A H 0.1006 0.2989 0.3913 0.068 Uiso 1 calc . . GR
H18B H 0.1225 0.2536 0.4669 0.068 Uiso 1 calc . . GR
H18C H 0.2122 0.3099 0.4236 0.068 Uiso 1 calc . . GR
C19 C 0.0032(4) 0.4656(6) 0.4612(3) 0.0398(13) Uani 1 d . . .
H19A H -0.0120 0.5496 0.4806 0.060 Uiso 1 calc . . GR
H19B H -0.0240 0.3976 0.4894 0.060 Uiso 1 calc . . GR
H19C H -0.0279 0.4598 0.4161 0.060 Uiso 1 calc . . GR
C20 C 0.2836(4) 0.4402(6) 0.5265(3) 0.0476(14) Uani 1 d . . .
H20A H 0.2861 0.3467 0.5320 0.071 Uiso 1 calc . . GR
H20B H 0.3198 0.4814 0.5642 0.071 Uiso 1 calc . . GR
H20C H 0.3155 0.4641 0.4846 0.071 Uiso 1 calc . . GR
C21 C 0.2045(4) 0.0891(6) 0.6322(3) 0.0359(13) Uani 1 d . . .
H21 H 0.1563 0.1087 0.5976 0.043 Uiso 1 calc . . R
C22 C 0.2734(4) -0.0073(7) 0.6215(3) 0.0501(16) Uani 1 d . . .
H22 H 0.2711 -0.0554 0.5810 0.060 Uiso 1 calc . . R
C23 C 0.3450(5) -0.0324(7) 0.6703(3) 0.0466(15) Uani 1 d . . .
H23 H 0.3934 -0.0984 0.6639 0.056 Uiso 1 calc . . R
C24 C 0.3472(4) 0.0373(7) 0.7283(3) 0.0374(15) Uani 1 d . . .
C25 C 0.2739(4) 0.1299(6) 0.7359(2) 0.0351(13) Uani 1 d . . .
H25 H 0.2741 0.1774 0.7766 0.042 Uiso 1 calc . . R
C26 C 0.4295(4) 0.0112(6) 0.7798(3) 0.0415(15) Uani 1 d . . .
C27 C 0.5194(4) 0.0687(8) 0.8827(3) 0.0557(16) Uani 1 d . . .
H27A H 0.5856 0.0925 0.8644 0.067 Uiso 1 calc . . R
H27B H 0.5224 -0.0226 0.8965 0.067 Uiso 1 calc . . R
C28 C 0.4977(4) 0.1510(8) 0.9416(3) 0.0601(18) Uani 1 d . . .
H28A H 0.4322 0.1252 0.9601 0.072 Uiso 1 calc . . R
H28B H 0.4919 0.2416 0.9269 0.072 Uiso 1 calc . . R
C29 C 0.5805(4) 0.1404(7) 0.9968(3) 0.0525(15) Uani 1 d . . .
H29A H 0.5796 0.0532 1.0166 0.063 Uiso 1 calc . . R
H29B H 0.6475 0.1542 0.9772 0.063 Uiso 1 calc . . R
C30 C 0.5639(4) 0.2382(10) 1.0503(3) 0.086(3) Uani 1 d . . .
H30A H 0.5590 0.3244 1.0295 0.103 Uiso 1 calc . . R
H30B H 0.4988 0.2201 1.0716 0.103 Uiso 1 calc . . R
C31 C 0.7222(4) 0.3198(9) 1.0989(3) 0.0491(15) Uani 1 d . . .
C32 C 0.8753(4) 0.4072(6) 1.1572(3) 0.0344(13) Uani 1 d . . .
H32 H 0.8779 0.4662 1.1209 0.041 Uiso 1 calc . . R
C33 C 0.7976(4) 0.3178(7) 1.1567(2) 0.0386(12) Uani 1 d . . .
C34 C 0.7951(5) 0.2339(8) 1.2096(3) 0.0592(19) Uani 1 d . . .
H34 H 0.7435 0.1706 1.2115 0.071 Uiso 1 calc . . R
C35 C 0.8683(5) 0.2423(7) 1.2603(3) 0.0541(16) Uani 1 d . . .
H35 H 0.8672 0.1856 1.2976 0.065 Uiso 1 calc . . R
C36 C 0.9413(4) 0.3321(7) 1.2560(3) 0.0445(15) Uani 1 d . . .
H36 H 0.9916 0.3362 1.2907 0.053 Uiso 1 calc . . R
C37 C 0.2257(4) 0.7710(7) 0.1292(3) 0.0497(18) Uani 1 d . . .
H37 H 0.1817 0.7513 0.0922 0.060 Uiso 1 calc . . R
C38 C 0.3020(5) 0.8598(7) 0.1199(3) 0.0576(18) Uani 1 d . . .
H38 H 0.3071 0.9039 0.0785 0.069 Uiso 1 calc . . R
C39 C 0.3697(5) 0.8827(8) 0.1712(4) 0.059(2) Uani 1 d . . .
H39 H 0.4236 0.9417 0.1659 0.071 Uiso 1 calc . . R
C40 C 0.3584(4) 0.8187(8) 0.2310(3) 0.0445(14) Uani 1 d A . .
C41 C 0.2779(4) 0.7381(6) 0.2378(3) 0.0388(14) Uani 1 d . . .
H41 H 0.2686 0.6986 0.2801 0.047 Uiso 1 calc . . R
C42 C 0.4357(5) 0.8358(9) 0.2876(4) 0.063(2) Uani 1 d . . .
C43 C 0.5026(4) 0.7651(7) 0.3957(3) 0.059(2) Uani 1 d . . .
H43A H 0.5232 0.8557 0.4027 0.071 Uiso 1 calc A . R
H43B H 0.5644 0.7130 0.3902 0.071 Uiso 1 calc . . R
C44 C 0.4460(6) 0.7175(8) 0.4561(3) 0.078(2) Uani 1 d A . .
H44A H 0.4208 0.6298 0.4463 0.094 Uiso 1 calc . . R
H44B H 0.3864 0.7735 0.4619 0.094 Uiso 1 calc . . R
C45 C 0.5071(6) 0.7137(7) 0.5231(3) 0.072(2) Uani 1 d . . .
H45A H 0.5460 0.7944 0.5286 0.086 Uiso 1 calc A . R
H45B H 0.4601 0.7073 0.5606 0.086 Uiso 1 calc . . R
C46 C 0.5749(5) 0.6066(8) 0.5251(4) 0.083(3) Uani 1 d A . .
H46A H 0.6212 0.6135 0.4872 0.100 Uiso 1 calc . . R
H46B H 0.5354 0.5265 0.5191 0.100 Uiso 1 calc . . R
C47 C 0.7233(5) 0.5368(7) 0.5885(3) 0.0517(17) Uani 1 d . . .
C48 C 0.8701(4) 0.4593(6) 0.6543(3) 0.0336(12) Uani 1 d . . .
H48 H 0.8844 0.4111 0.6153 0.040 Uiso 1 calc . . R
C49 C 0.7854(4) 0.5367(6) 0.6532(3) 0.0365(13) Uani 1 d . . .
C50 C 0.7677(5) 0.6087(7) 0.7092(3) 0.0564(19) Uani 1 d . . .
H50 H 0.7107 0.6640 0.7102 0.068 Uiso 1 calc . . R
C51 C 0.8320(5) 0.6005(8) 0.7634(3) 0.071(3) Uani 1 d . . .
H51 H 0.8205 0.6499 0.8024 0.085 Uiso 1 calc . . R
C52 C 0.9134(5) 0.5200(6) 0.7606(3) 0.0500(17) Uani 1 d . . .
H52 H 0.9579 0.5151 0.7987 0.060 Uiso 1 calc . . R
O3W O 0.3610(4) 0.2703(5) 0.1738(3) 0.0645(14) Uani 1 d . . .
H3WA H 0.3039 0.3027 0.1593 0.097 Uiso 1 d . . R
H3WB H 0.4065 0.3305 0.1762 0.097 Uiso 1 d . . R
O5W O 0.4962(11) 0.1928(12) 0.3081(8) 0.126(4) Uani 0.50 d . . .
H5WA H 0.4435 0.2030 0.2816 0.189 Uiso 0.50 d . . R
H5WB H 0.5502 0.1879 0.2844 0.189 Uiso 0.50 d . . R
O1W O 0.3492(6) 0.5758(11) 0.6798(4) 0.155(4) Uani 1 d . . .
H1WA H 0.3971 0.5454 0.6554 0.233 Uiso 1 d . . R
H1WB H 0.3703 0.5796 0.7215 0.233 Uiso 1 d . . R
O2W O 0.3636(4) 0.4833(6) 0.3188(3) 0.0918(18) Uani 1 d . . .
H2WA H 0.3551 0.4113 0.3401 0.138 Uiso 1 d . . R
H2WB H 0.3947 0.4687 0.2818 0.138 Uiso 1 d . . R
O6W O 0.5364(11) 0.1251(13) 0.1910(8) 0.126(4) Uani 0.50 d . . .
H6WA H 0.5158 0.1990 0.2056 0.189 Uiso 0.50 d . . R
H6WB H 0.4847 0.0795 0.1775 0.189 Uiso 0.50 d . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.398(4) 1_556 ?
Cd1 O4 2.446(4) 1_556 ?
Cd1 O6 2.410(4) 2_546 ?
Cd1 O7 2.392(4) . ?
Cd1 O8 2.333(3) . ?
Cd1 N4 2.346(4) 1_455 ?
Cd1 N5 2.367(4) . ?
Cd2 O1 2.509(4) . ?
Cd2 O2 2.303(3) . ?
Cd2 O3 2.342(4) 2 ?
Cd2 O5 2.296(4) . ?
Cd2 N1 2.345(4) . ?
Cd2 N8 2.342(5) 1_454 ?
O1 C1 1.257(6) . ?
O2 C1 1.255(6) . ?
O3 Cd1 2.397(4) 1_554 ?
O3 Cd2 2.342(4) 2_545 ?
O3 C7 1.271(7) . ?
O4 Cd1 2.446(4) 1_554 ?
O4 C7 1.246(7) . ?
O4W H4WA 0.8698 . ?
O4W H4WB 0.8699 . ?
O5 C11 1.265(7) . ?
O6 Cd1 2.410(4) 2_556 ?
O6 C11 1.255(7) . ?
O7 C17 1.259(6) . ?
O8 C17 1.249(7) . ?
O9 C26 1.240(8) . ?
O10 C31 1.225(9) . ?
O11 C47 1.218(8) . ?
O12 C42 1.235(12) . ?
O12A C42 1.337(16) . ?
N1 C37 1.339(7) . ?
N1 C41 1.351(6) . ?
N2 H2 0.8800 . ?
N2 C42 1.258(9) . ?
N2 C43 1.482(7) . ?
N3 H3 0.8800 . ?
N3 C46 1.478(8) . ?
N3 C47 1.325(8) . ?
N4 Cd1 2.346(4) 1_655 ?
N4 C48 1.347(6) . ?
N4 C52 1.322(7) . ?
N5 C21 1.341(7) . ?
N5 C25 1.334(6) . ?
N6 C26 1.293(8) . ?
N6 C27 1.476(7) . ?
N7 H7 0.8800 . ?
N7 C30 1.466(7) . ?
N7 C31 1.328(10) . ?
N8 Cd2 2.342(5) 1_656 ?
N8 C32 1.332(7) . ?
N8 C36 1.333(7) . ?
C1 C2 1.538(7) . ?
C2 C3 1.487(8) . ?
C2 C6 1.565(7) . ?
C2 C10 1.583(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C12 1.548(6) . ?
C53 C13 1.551(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.539(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.505(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.564(7) . ?
C5 C7 1.525(6) . ?
C6 C8 1.543(8) . ?
C6 C9 1.481(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(6) . ?
C12 H12 1.0000 . ?
C12 C16 1.550(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.554(6) . ?
C14 C16 1.565(6) . ?
C14 C17 1.523(6) . ?
C14 C20 1.543(7) . ?
C16 C18 1.505(8) . ?
C16 C19 1.516(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(8) . ?
C24 C25 1.379(8) . ?
C24 C26 1.503(7) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.490(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.537(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.496(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.507(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(8) . ?
C33 C34 1.372(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.349(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.386(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(9) . ?
C40 C41 1.367(8) . ?
C40 C42 1.515(8) . ?
C41 H41 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.544(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.431(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C49 1.513(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(7) . ?
C49 C50 1.371(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.360(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(8) . ?
C52 H52 0.9500 . ?
O3W H3WA 0.8699 . ?
O3W H3WB 0.8702 . ?
O5W H5WA 0.8700 . ?
O5W H5WB 0.8699 . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8704 . ?
O2W H2WA 0.8698 . ?
O2W H2WB 0.8702 . ?
O6W H6WA 0.8698 . ?
O6W H6WB 0.8698 . ?

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
O3 Cd1 O4 53.39(14) 1_556 1_556 ?
O3 Cd1 O6 77.45(14) 1_556 2_546 ?
O6 Cd1 O4 129.56(14) 2_546 1_556 ?
O7 Cd1 O3 143.22(13) . 1_556 ?
O7 Cd1 O4 91.57(13) . 1_556 ?
O7 Cd1 O6 138.77(12) . 2_546 ?
O8 Cd1 O3 161.67(14) . 1_556 ?
O8 Cd1 O4 144.05(13) . 1_556 ?
O8 Cd1 O6 84.26(13) . 2_546 ?
O8 Cd1 O7 55.05(13) . . ?
O8 Cd1 N4 92.19(13) . 1_455 ?
O8 Cd1 N5 85.58(14) . . ?
N4 Cd1 O3 88.35(15) 1_455 1_556 ?
N4 Cd1 O4 99.66(14) 1_455 1_556 ?
N4 Cd1 O6 88.29(15) 1_455 2_546 ?
N4 Cd1 O7 87.04(14) 1_455 . ?
N4 Cd1 N5 175.02(16) 1_455 . ?
N5 Cd1 O3 92.36(14) . 1_556 ?
N5 Cd1 O4 84.69(14) . 1_556 ?
N5 Cd1 O6 87.06(15) . 2_546 ?
N5 Cd1 O7 95.30(14) . . ?
O2 Cd2 O1 54.16(13) . . ?
O2 Cd2 O3 92.39(13) . 2 ?
O2 Cd2 N1 91.98(14) . . ?
O2 Cd2 N8 86.14(14) . 1_454 ?
O3 Cd2 O1 145.82(13) 2 . ?
O3 Cd2 N1 87.65(16) 2 . ?
O3 Cd2 N8 90.34(15) 2 1_454 ?
O5 Cd2 O1 88.38(13) . . ?
O5 Cd2 O2 142.27(14) . . ?
O5 Cd2 O3 125.34(13) . 2 ?
O5 Cd2 N1 89.98(14) . . ?
O5 Cd2 N8 92.78(15) . 1_454 ?
N1 Cd2 O1 86.85(16) . . ?
N8 Cd2 O1 93.73(16) 1_454 . ?
N8 Cd2 N1 177.19(16) 1_454 . ?
C1 O1 Cd2 86.5(3) . . ?
C1 O2 Cd2 96.1(3) . . ?
Cd2 O3 Cd1 109.50(16) 2_545 1_554 ?
C7 O3 Cd1 94.2(3) . 1_554 ?
C7 O3 Cd2 152.3(4) . 2_545 ?
C7 O4 Cd1 92.6(3) . 1_554 ?
H4WA O4W H4WB 109.5 . . ?
C11 O5 Cd2 101.8(3) . . ?
C11 O6 Cd1 170.7(4) . 2_556 ?
C17 O7 Cd1 90.4(3) . . ?
C17 O8 Cd1 93.4(3) . . ?
C37 N1 Cd2 121.2(4) . . ?
C37 N1 C41 116.3(5) . . ?
C41 N1 Cd2 122.4(3) . . ?
C42 N2 H2 117.9 . . ?
C42 N2 C43 124.3(6) . . ?
C43 N2 H2 117.9 . . ?
C46 N3 H3 120.4 . . ?
C47 N3 H3 120.4 . . ?
C47 N3 C46 119.3(6) . . ?
C48 N4 Cd1 118.6(3) . 1_655 ?
C52 N4 Cd1 124.6(3) . 1_655 ?
C52 N4 C48 116.8(5) . . ?
C21 N5 Cd1 117.9(3) . . ?
C25 N5 Cd1 124.9(4) . . ?
C25 N5 C21 117.2(5) . . ?
C26 N6 C27 121.8(6) . . ?
C30 N7 H7 119.3 . . ?
C31 N7 H7 119.3 . . ?
C31 N7 C30 121.5(7) . . ?
C32 N8 Cd2 121.5(4) . 1_656 ?
C32 N8 C36 117.2(5) . . ?
C36 N8 Cd2 121.3(4) . 1_656 ?
O1 C1 Cd2 66.2(3) . . ?
O1 C1 C2 115.7(5) . . ?
O2 C1 Cd2 56.8(3) . . ?
O2 C1 O1 122.1(5) . . ?
O2 C1 C2 121.7(5) . . ?
C2 C1 Cd2 162.5(4) . . ?
C1 C2 C6 115.0(5) . . ?
C1 C2 C10 101.9(4) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C6 104.3(4) . . ?
C3 C2 C10 107.0(5) . . ?
C6 C2 C10 110.7(5) . . ?
H53A C53 H53B 109.0 . . ?
C12 C53 H53A 111.0 . . ?
C12 C53 H53B 111.0 . . ?
C12 C53 C13 103.6(4) . . ?
C13 C53 H53A 111.0 . . ?
C13 C53 H53B 111.0 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C2 C3 C4 106.7(4) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 C3 106.2(4) . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
C4 C5 H5 106.8 . . ?
C4 C5 C6 105.0(4) . . ?
C4 C5 C7 116.2(4) . . ?
C6 C5 H5 106.8 . . ?
C7 C5 H5 106.8 . . ?
C7 C5 C6 114.7(4) . . ?
C5 C6 C2 99.5(4) . . ?
C8 C6 C2 109.7(5) . . ?
C8 C6 C5 111.3(4) . . ?
C9 C6 C2 114.6(5) . . ?
C9 C6 C5 110.2(5) . . ?
C9 C6 C8 111.1(5) . . ?
O3 C7 C5 116.6(5) . . ?
O4 C7 O3 119.6(4) . . ?
O4 C7 C5 123.8(5) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 C12 115.6(5) . . ?
O6 C11 O5 121.0(4) . . ?
O6 C11 C12 123.4(5) . . ?
C53 C12 H12 107.3 . . ?
C53 C12 C16 103.8(3) . . ?
C11 C12 C53 114.4(4) . . ?
C11 C12 H12 107.3 . . ?
C11 C12 C16 116.2(4) . . ?
C16 C12 H12 107.3 . . ?
C53 C13 H13A 110.3 . . ?
C53 C13 H13B 110.3 . . ?
C53 C13 C14 107.3(4) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C13 C14 C16 102.9(4) . . ?
C17 C14 C13 111.1(4) . . ?
C17 C14 C16 116.7(4) . . ?
C17 C14 C20 103.7(4) . . ?
C20 C14 C13 110.3(5) . . ?
C20 C14 C16 112.3(4) . . ?
C12 C16 C14 99.8(4) . . ?
C18 C16 C12 111.6(4) . . ?
C18 C16 C14 113.5(4) . . ?
C18 C16 C19 109.4(5) . . ?
C19 C16 C12 110.4(4) . . ?
C19 C16 C14 111.9(4) . . ?
O7 C17 Cd1 61.9(3) . . ?
O7 C17 C14 118.3(5) . . ?
O8 C17 Cd1 59.2(2) . . ?
O8 C17 O7 121.1(5) . . ?
O8 C17 C14 120.3(4) . . ?
C14 C17 Cd1 173.5(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21 118.7 . . ?
N5 C21 C22 122.7(5) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(6) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 117.8(5) . . ?
C23 C24 C26 118.9(5) . . ?
C25 C24 C26 123.3(5) . . ?
N5 C25 C24 123.5(5) . . ?
N5 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
O9 C26 N6 122.0(6) . . ?
O9 C26 C24 118.8(6) . . ?
N6 C26 C24 118.9(5) . . ?
N6 C27 H27A 109.9 . . ?
N6 C27 H27B 109.9 . . ?
N6 C27 C28 109.1(5) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C27 C28 C29 112.0(5) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.3(5) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
N7 C30 C29 113.1(6) . . ?
N7 C30 H30A 109.0 . . ?
N7 C30 H30B 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O10 C31 N7 123.0(6) . . ?
O10 C31 C33 120.1(6) . . ?
N7 C31 C33 116.9(7) . . ?
N8 C32 H32 118.1 . . ?
N8 C32 C33 123.8(5) . . ?
C33 C32 H32 118.1 . . ?
C32 C33 C31 118.2(6) . . ?
C34 C33 C31 124.7(6) . . ?
C34 C33 C32 117.1(5) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(6) . . ?
C36 C35 H35 120.5 . . ?
N8 C36 C35 123.5(5) . . ?
N8 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
N1 C37 H37 118.3 . . ?
N1 C37 C38 123.4(6) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.9(6) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.8(6) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C42 120.2(6) . . ?
C41 C40 C39 119.1(5) . . ?
C41 C40 C42 120.7(6) . . ?
N1 C41 C40 123.4(5) . . ?
N1 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
O12 C42 O12A 49.3(8) . . ?
O12 C42 N2 117.8(8) . . ?
O12 C42 C40 117.8(8) . . ?
O12A C42 C40 115.2(8) . . ?
N2 C42 O12A 120.4(8) . . ?
N2 C42 C40 118.3(6) . . ?
N2 C43 H43A 109.7 . . ?
N2 C43 H43B 109.7 . . ?
N2 C43 C44 110.0(5) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C43 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
C43 C44 C45 116.0(5) . . ?
H44A C44 H44B 107.4 . . ?
C45 C44 H44A 108.3 . . ?
C45 C44 H44B 108.3 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.0(7) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
N3 C46 H46A 108.9 . . ?
N3 C46 H46B 108.9 . . ?
C45 C46 N3 113.6(6) . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
O11 C47 N3 122.6(6) . . ?
O11 C47 C49 120.0(6) . . ?
N3 C47 C49 117.4(6) . . ?
N4 C48 H48 118.3 . . ?
N4 C48 C49 123.3(5) . . ?
C49 C48 H48 118.3 . . ?
C48 C49 C47 115.8(5) . . ?
C50 C49 C47 126.5(5) . . ?
C50 C49 C48 117.6(5) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(5) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 118.9(6) . . ?
C52 C51 H51 120.5 . . ?
N4 C52 C51 123.6(5) . . ?
N4 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
H3WA O3W H3WB 109.5 . . ?
H5WA O5W H5WB 109.5 . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.4 . . ?
H6WA O6W H6WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4W H4WB O6W 0.87 1.71 2.511(17) 152.6 2_655
N3 H3 O5W 0.88 2.09 2.917(13) 155.5 2_656
N7 H7 O6W 0.88 1.90 2.600(13) 134.9 1_556
O3W H3WA O1 0.87 1.90 2.754(7) 167.4 .
O3W H3WB O9 0.87 1.96 2.742(7) 149.1 2_656
O5W H5WB O1W 0.87 1.90 2.389(16) 114.2 2_646
O5W H5WB O6W 0.87 1.98 2.513(19) 118.5 .
O1W H1WA O12A 0.87 2.22 2.773(13) 121.7 2_646
O1W H1WB O6W 0.87 2.16 2.999(17) 160.3 2_656
O2W H2WB O9 0.87 2.12 2.927(8) 154.2 2_656
O6W H6WA O3W 0.87 2.25 2.786(15) 119.3 .
O6W H6WA O5W 0.87 2.07 2.513(19) 110.6 .

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
