# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_311Co_THFTolMeCNVP_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1825468'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.
2018-09-27 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            'C136 H128 Co N8 O10'
_chemical_formula_weight         2093.39

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0365(6)
_cell_length_b                   18.6296(14)
_cell_length_c                   20.1267(15)
_cell_angle_alpha                66.460(2)
_cell_angle_beta                 83.003(2)
_cell_angle_gamma                82.317(2)
_cell_volume                     2730.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.08

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1107
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   Multi_Scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Sealed_Tube
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72585
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10003
_reflns_number_gt                6718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0678P)²+4.6117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10003
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1713
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.5000 1.0000 0.5000 0.02603(19) Uani 1 2 d S . P . .
C1 C 0.6305(5) 1.07294(19) 0.58734(17) 0.0257(8) Uani 1 1 d . . . . .
O1 O 0.6816(3) 0.90975(12) 0.80854(12) 0.0247(5) Uani 1 1 d . . . . .
N1 N 0.5925(4) 1.07803(15) 0.52054(14) 0.0243(6) Uani 1 1 d . . . . .
O2 O 0.3164(3) 0.70774(12) 0.75441(12) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.5674(4) 0.94543(18) 0.65487(17) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.6272(4) 1.01073(15) 0.64976(14) 0.0251(7) Uani 1 1 d . . . . .
N3 N 0.5067(4) 0.93113(15) 0.60079(14) 0.0252(6) Uani 1 1 d . . . . .
C3 C 0.5446(4) 0.87903(18) 0.72435(17) 0.0233(7) Uani 1 1 d . . . . .
O3 O 0.3342(3) 0.66788(12) 0.58478(11) 0.0260(5) Uani 1 1 d . . . . .
N4 N 0.3889(4) 0.81875(15) 0.59978(14) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.5886(4) 0.86208(18) 0.79424(17) 0.0233(7) Uani 1 1 d . . . . .
O4 O 0.2653(3) 0.87298(13) 0.29597(12) 0.0273(5) Uani 1 1 d . . . . .
O5 O 0.2158(4) 1.05404(15) 0.52594(13) 0.0427(7) Uani 1 1 d . . . . .
C5 C 0.5320(4) 0.79475(18) 0.85141(17) 0.0236(7) Uani 1 1 d . . . . .
C9 C 0.4437(4) 0.85883(18) 0.63239(17) 0.0245(8) Uani 1 1 d . . . . .
C8 C 0.4575(4) 0.82712(18) 0.71056(17) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.4032(4) 0.75945(18) 0.76625(17) 0.0222(7) Uani 1 1 d . . . . .
C6 C 0.4384(4) 0.74363(18) 0.83755(17) 0.0226(7) Uani 1 1 d . . . . .
C10 C 0.3820(4) 0.84691(18) 0.52825(17) 0.0254(8) Uani 1 1 d . . . . .
C11 C 0.3369(4) 0.80059(19) 0.49133(17) 0.0254(8) Uani 1 1 d . . . . .
C12 C 0.3145(4) 0.72039(18) 0.51567(17) 0.0233(7) Uani 1 1 d . . . . .
C13 C 0.2714(4) 0.69355(18) 0.46490(17) 0.0241(8) Uani 1 1 d . . . . .
C14 C 0.2519(4) 0.74579(19) 0.39151(17) 0.0240(7) Uani 1 1 d . . . . .
C15 C 0.2814(4) 0.82503(19) 0.36739(17) 0.0241(8) Uani 1 1 d . . . . .
C16 C 0.3247(4) 0.85136(18) 0.41846(17) 0.0237(8) Uani 1 1 d . . . . .
C17 C 0.2108(5) 0.71527(19) 0.34149(18) 0.0263(8) Uani 1 1 d . . . . .
C18 C 0.1787(4) 0.68490(19) 0.30276(18) 0.0259(8) Uani 1 1 d . . . . .
C19 C 0.1310(4) 0.64415(19) 0.26162(18) 0.0254(8) Uani 1 1 d . . . . .
C20 C 0.1643(5) 0.6709(2) 0.18652(19) 0.0337(9) Uani 1 1 d . . . . .
H20 H 0.2216 0.7168 0.1613 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1140(5) 0.6307(2) 0.1485(2) 0.0407(10) Uani 1 1 d . . . . .
H21 H 0.1356 0.6495 0.0972 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0328(5) 0.5636(2) 0.1851(2) 0.0418(10) Uani 1 1 d . . . . .
H22 H -0.0009 0.5359 0.1590 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0003(5) 0.5366(2) 0.2595(2) 0.0372(9) Uani 1 1 d . . . . .
H23 H -0.0556 0.4903 0.2846 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0489(4) 0.5765(2) 0.2976(2) 0.0291(8) Uani 1 1 d . . . . .
H24 H 0.0259 0.5576 0.3489 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2594(4) 0.61098(19) 0.48775(17) 0.0250(8) Uani 1 1 d . . . . .
C26 C 0.2576(4) 0.54127(19) 0.50912(18) 0.0255(8) Uani 1 1 d . . . . .
C27 C 0.2566(4) 0.45714(18) 0.53819(18) 0.0236(8) Uani 1 1 d . . . . .
C28 C 0.1632(4) 0.41989(19) 0.51020(19) 0.0273(8) Uani 1 1 d . . . . .
H28 H 0.0971 0.4500 0.4704 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1663(5) 0.3383(2) 0.5403(2) 0.0341(9) Uani 1 1 d . . . . .
H29 H 0.1025 0.3128 0.5209 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2611(5) 0.2942(2) 0.5981(2) 0.0386(10) Uani 1 1 d . . . . .
H30 H 0.2627 0.2385 0.6187 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3534(5) 0.3313(2) 0.6260(2) 0.0367(9) Uani 1 1 d . . . . .
H31 H 0.4180 0.3009 0.6662 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3532(5) 0.4119(2) 0.59633(19) 0.0311(8) Uani 1 1 d . . . . .
H32 H 0.4192 0.4367 0.6155 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3782(4) 0.67480(19) 0.89444(17) 0.0248(8) Uani 1 1 d . . . . .
C34 C 0.3295(4) 0.6136(2) 0.93549(18) 0.0255(8) Uani 1 1 d . . . . .
C35 C 0.2778(4) 0.53745(18) 0.98217(17) 0.0231(7) Uani 1 1 d . . . . .
C36 C 0.2103(4) 0.4925(2) 0.95250(19) 0.0293(8) Uani 1 1 d . . . . .
H36 H 0.1979 0.5127 0.9017 0.035 Uiso 1 1 calc R U . . .
C37 C 0.1617(5) 0.4192(2) 0.9960(2) 0.0339(9) Uani 1 1 d . . . . .
H37 H 0.1168 0.3888 0.9754 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1783(5) 0.3899(2) 1.0702(2) 0.0339(9) Uani 1 1 d . . . . .
H38 H 0.1429 0.3397 1.1006 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2456(5) 0.4333(2) 1.09967(19) 0.0333(9) Uani 1 1 d . . . . .
H39 H 0.2579 0.4126 1.1504 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2959(4) 0.5068(2) 1.05623(18) 0.0297(8) Uani 1 1 d . . . . .
H40 H 0.3430 0.5363 1.0771 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5691(4) 0.78066(19) 0.92354(18) 0.0260(8) Uani 1 1 d . . . . .
C42 C 0.6062(5) 0.77414(19) 0.98170(19) 0.0281(8) Uani 1 1 d . . . . .
C43 C 0.6576(5) 0.7675(2) 1.04981(18) 0.0279(8) Uani 1 1 d . . . . .
C44 C 0.6208(5) 0.7048(2) 1.11392(19) 0.0352(9) Uani 1 1 d . . . . .
H44 H 0.5596 0.6648 1.1133 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6724(5) 0.6997(2) 1.1787(2) 0.0422(10) Uani 1 1 d . . . . .
H45 H 0.6452 0.6568 1.2225 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7631(5) 0.7568(2) 1.1800(2) 0.0405(10) Uani 1 1 d . . . . .
H46 H 0.8000 0.7526 1.2246 0.049 Uiso 1 1 calc R U . . .
C47 C 0.8003(6) 0.8194(3) 1.1172(2) 0.0467(11) Uani 1 1 d . . . . .
H47 H 0.8619 0.8590 1.1183 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7482(5) 0.8250(2) 1.0520(2) 0.0418(10) Uani 1 1 d . . . . .
H48 H 0.7745 0.8685 1.0085 0.050 Uiso 1 1 calc R U . . .
C49 C 0.4262(5) 0.8820(2) 0.25197(19) 0.0353(9) Uani 1 1 d . . . . .
H49A H 0.4903 0.8299 0.2632 0.042 Uiso 1 1 calc R U . . .
H49B H 0.4936 0.9153 0.2642 0.042 Uiso 1 1 calc R U . . .
C68 C 0.0929(6) 1.0022(2) 0.5737(2) 0.0482(11) Uani 1 1 d . . . . .
H01A H 0.1259 0.9476 0.5777 0.058 Uiso 1 1 calc R U . . .
H01B H -0.0195 1.0192 0.5542 0.058 Uiso 1 1 calc R U . . .
C67 C 0.0884(6) 1.0067(3) 0.6466(2) 0.0503(11) Uani 1 1 d . . . . .
H02C H 0.1576 0.9616 0.6799 0.060 Uiso 1 1 calc R U . . .
H02D H -0.0285 1.0071 0.6688 0.060 Uiso 1 1 calc R U . . .
C66 C 0.1613(6) 1.0837(3) 0.6305(2) 0.0502(11) Uani 1 1 d . . . . .
H02A H 0.0838 1.1175 0.6503 0.060 Uiso 1 1 calc R U . . .
H02B H 0.2715 1.0741 0.6513 0.060 Uiso 1 1 calc R U . . .
C65 C 0.1807(6) 1.1208(2) 0.5484(2) 0.0544(12) Uani 1 1 d . . . . .
H02E H 0.0760 1.1529 0.5287 0.065 Uiso 1 1 calc R U . . .
H02F H 0.2748 1.1547 0.5315 0.065 Uiso 1 1 calc R U . . .
C50 C 0.3983(5) 0.9191(2) 0.17261(19) 0.0366(9) Uani 1 1 d . . . . .
H50A H 0.3371 0.9718 0.1618 0.044 Uiso 1 1 calc R U . . .
H50B H 0.5092 0.9264 0.1445 0.044 Uiso 1 1 calc R U . . .
C51 C 0.3019(6) 0.8728(2) 0.1473(2) 0.0467(11) Uani 1 1 d . . . . .
H51A H 0.1904 0.8658 0.1749 0.056 Uiso 1 1 calc R U . . .
H51B H 0.3626 0.8200 0.1580 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2765(7) 0.9123(3) 0.0655(2) 0.0571(13) Uani 1 1 d . . . . .
H52A H 0.3854 0.9250 0.0381 0.086 Uiso 1 1 calc R U . . .
H52B H 0.2010 0.9607 0.0557 0.086 Uiso 1 1 calc R U . . .
H52C H 0.2267 0.8763 0.0505 0.086 Uiso 1 1 calc R U . . .
C53 C 0.5006(5) 0.6546(2) 0.6126(2) 0.0364(9) Uani 1 1 d . . . . .
H53A H 0.4927 0.6715 0.6537 0.044 Uiso 1 1 calc R U . . .
H53B H 0.5795 0.6871 0.5739 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5678(5) 0.5706(2) 0.6372(2) 0.0425(10) Uani 1 1 d . . . . .
H54A H 0.6869 0.5662 0.6475 0.051 Uiso 1 1 calc R U . . .
H54B H 0.5658 0.5532 0.5968 0.051 Uiso 1 1 calc R U . . .
C55 C 0.4747(5) 0.5151(2) 0.7035(2) 0.0406(10) Uani 1 1 d . . . . .
H55A H 0.3532 0.5247 0.6956 0.049 Uiso 1 1 calc R U . . .
H55B H 0.5117 0.4607 0.7079 0.049 Uiso 1 1 calc R U . . .
C56 C 0.4964(6) 0.5205(2) 0.7746(2) 0.0460(11) Uani 1 1 d . . . . .
H56A H 0.6164 0.5126 0.7828 0.069 Uiso 1 1 calc R U . . .
H56B H 0.4367 0.4799 0.8142 0.069 Uiso 1 1 calc R U . . .
H56C H 0.4501 0.5725 0.7730 0.069 Uiso 1 1 calc R U . . .
C57 C 0.1418(4) 0.7343(2) 0.7421(2) 0.0312(8) Uani 1 1 d . . . . .
H57A H 0.1327 0.7831 0.6977 0.037 Uiso 1 1 calc R U . . .
H57B H 0.0847 0.7457 0.7837 0.037 Uiso 1 1 calc R U . . .
C58 C 0.0603(5) 0.6709(2) 0.7335(2) 0.0334(9) Uani 1 1 d . . . . .
H58A H 0.0573 0.6248 0.7803 0.040 Uiso 1 1 calc R U . . .
H58B H 0.1289 0.6543 0.6969 0.040 Uiso 1 1 calc R U . . .
C59 C -0.1202(5) 0.6984(2) 0.7096(2) 0.0436(10) Uani 1 1 d . . . . .
H59A H -0.1766 0.6519 0.7154 0.052 Uiso 1 1 calc R U . . .
H59B H -0.1835 0.7224 0.7422 0.052 Uiso 1 1 calc R U . . .
C60 C -0.1276(6) 0.7570(3) 0.6321(2) 0.0611(13) Uani 1 1 d . . . . .
H60A H -0.0594 0.7349 0.5997 0.092 Uiso 1 1 calc R U . . .
H60B H -0.0835 0.8056 0.6271 0.092 Uiso 1 1 calc R U . . .
H60C H -0.2446 0.7685 0.6190 0.092 Uiso 1 1 calc R U . . .
C61 C 0.8597(5) 0.8805(2) 0.8150(2) 0.0401(10) Uani 1 1 d . . . . .
H61A H 0.9111 0.8797 0.7680 0.048 Uiso 1 1 calc R U . . .
H61B H 0.8705 0.8261 0.8522 0.048 Uiso 1 1 calc R U . . .
C62 C 0.9483(5) 0.9319(2) 0.8360(2) 0.0379(9) Uani 1 1 d . . . . .
H62A H 0.8893 0.9361 0.8806 0.045 Uiso 1 1 calc R U . . .
H62B H 0.9427 0.9853 0.7969 0.045 Uiso 1 1 calc R U . . .
C63 C 1.1311(5) 0.9029(3) 0.8496(3) 0.0492(11) Uani 1 1 d . . . . .
H63A H 1.1872 0.8927 0.8072 0.059 Uiso 1 1 calc R U . . .
H63B H 1.1365 0.8524 0.8925 0.059 Uiso 1 1 calc R U . . .
C64 C 1.2265(6) 0.9612(3) 0.8626(3) 0.0556(12) Uani 1 1 d . . . . .
H64A H 1.2256 1.0106 0.8196 0.083 Uiso 1 1 calc R U . . .
H64B H 1.3431 0.9392 0.8719 0.083 Uiso 1 1 calc R U . . .
H64C H 1.1720 0.9713 0.9047 0.083 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.918(3) 2_676 ?
Co1 N1 1.918(3) . ?
Co1 N3 1.922(3) 2_676 ?
Co1 N3 1.922(3) . ?
C1 N2 1.326(4) . ?
C1 N1 1.379(4) . ?
C1 C16 1.458(4) 2_676 ?
O1 C4 1.365(4) . ?
O1 C61 1.464(5) . ?
N1 C10 1.376(4) 2_676 ?
O2 C7 1.369(4) . ?
O2 C57 1.440(4) . ?
C2 N2 1.329(4) . ?
C2 N3 1.374(4) . ?
C2 C3 1.461(4) . ?
N3 C9 1.376(4) . ?
C3 C4 1.393(5) . ?
C3 C8 1.395(5) . ?
O3 C12 1.357(4) . ?
O3 C53 1.464(4) . ?
N4 C9 1.316(4) . ?
N4 C10 1.326(4) . ?
C4 C5 1.406(5) . ?
O4 C15 1.367(4) . ?
O4 C49 1.464(4) . ?
O5 C68 1.453(5) . ?
O5 C65 1.468(5) . ?
C5 C6 1.416(5) . ?
C5 C41 1.430(5) . ?
C9 C8 1.456(4) . ?
C8 C7 1.391(4) . ?
C7 C6 1.402(4) . ?
C6 C33 1.431(5) . ?
C10 N1 1.376(4) 2_676 ?
C10 C11 1.445(4) . ?
C11 C16 1.399(5) . ?
C11 C12 1.404(4) . ?
C12 C13 1.398(4) . ?
C13 C14 1.422(5) . ?
C13 C25 1.432(4) . ?
C14 C15 1.401(4) . ?
C14 C17 1.426(4) . ?
C15 C16 1.398(4) . ?
C16 C1 1.458(4) 2_676 ?
C17 C18 1.198(5) . ?
C18 C19 1.437(5) . ?
C19 C24 1.387(5) . ?
C19 C20 1.393(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.196(4) . ?
C26 C27 1.438(4) . ?
C27 C28 1.384(5) . ?
C27 C32 1.394(5) . ?
C28 C29 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.194(5) . ?
C34 C35 1.437(5) . ?
C35 C40 1.386(5) . ?
C35 C36 1.398(5) . ?
C36 C37 1.373(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.198(5) . ?
C42 C43 1.434(5) . ?
C43 C44 1.383(5) . ?
C43 C48 1.390(5) . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.498(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C68 C67 1.498(6) . ?
C68 H01A 0.9900 . ?
C68 H01B 0.9900 . ?
C67 C66 1.522(6) . ?
C67 H02C 0.9900 . ?
C67 H02D 0.9900 . ?
C66 C65 1.511(6) . ?
C66 H02A 0.9900 . ?
C66 H02B 0.9900 . ?
C65 H02E 0.9900 . ?
C65 H02F 0.9900 . ?
C50 C51 1.492(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.540(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.486(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.507(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.506(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.500(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.540(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.509(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.477(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.514(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.530(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N1 Co1 N1 180.0 2_676 . ?
N1 Co1 N3 89.24(11) 2_676 2_676 ?
N1 Co1 N3 90.77(11) . 2_676 ?
N1 Co1 N3 90.76(11) 2_676 . ?
N1 Co1 N3 89.23(11) . . ?
N3 Co1 N3 180.0 2_676 . ?
N2 C1 N1 127.6(3) . . ?
N2 C1 C16 122.3(3) . 2_676 ?
N1 C1 C16 110.0(3) . 2_676 ?
C4 O1 C61 113.1(2) . . ?
C10 N1 C1 106.9(3) 2_676 . ?
C10 N1 Co1 125.7(2) 2_676 . ?
C1 N1 Co1 127.1(2) . . ?
C7 O2 C57 114.1(2) . . ?
N2 C2 N3 127.8(3) . . ?
N2 C2 C3 122.1(3) . . ?
N3 C2 C3 110.0(3) . . ?
C1 N2 C2 120.7(3) . . ?
C2 N3 C9 107.4(3) . . ?
C2 N3 Co1 127.2(2) . . ?
C9 N3 Co1 125.3(2) . . ?
C4 C3 C8 120.6(3) . . ?
C4 C3 C2 133.5(3) . . ?
C8 C3 C2 105.9(3) . . ?
C12 O3 C53 118.0(3) . . ?
C9 N4 C10 122.0(3) . . ?
O1 C4 C3 121.8(3) . . ?
O1 C4 C5 119.6(3) . . ?
C3 C4 C5 118.6(3) . . ?
C15 O4 C49 113.0(3) . . ?
C68 O5 C65 100.8(3) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 C41 118.0(3) . . ?
C6 C5 C41 121.5(3) . . ?
N4 C9 N3 127.8(3) . . ?
N4 C9 C8 122.3(3) . . ?
N3 C9 C8 109.7(3) . . ?
C7 C8 C3 121.5(3) . . ?
C7 C8 C9 131.8(3) . . ?
C3 C8 C9 106.7(3) . . ?
O2 C7 C8 122.8(3) . . ?
O2 C7 C6 118.6(3) . . ?
C8 C7 C6 118.6(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 C33 117.9(3) . . ?
C5 C6 C33 122.0(3) . . ?
N4 C10 N1 127.1(3) . 2_676 ?
N4 C10 C11 122.4(3) . . ?
N1 C10 C11 110.4(3) 2_676 . ?
C16 C11 C12 121.6(3) . . ?
C16 C11 C10 106.5(3) . . ?
C12 C11 C10 131.8(3) . . ?
O3 C12 C13 118.6(3) . . ?
O3 C12 C11 123.9(3) . . ?
C13 C12 C11 117.4(3) . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 C25 118.0(3) . . ?
C14 C13 C25 120.9(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 C17 120.2(3) . . ?
C13 C14 C17 118.8(3) . . ?
O4 C15 C16 123.1(3) . . ?
O4 C15 C14 119.2(3) . . ?
C16 C15 C14 117.7(3) . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 C1 132.7(3) . 2_676 ?
C11 C16 C1 106.0(3) . 2_676 ?
C18 C17 C14 175.8(4) . . ?
C17 C18 C19 175.0(4) . . ?
C24 C19 C20 119.1(3) . . ?
C24 C19 C18 119.1(3) . . ?
C20 C19 C18 121.8(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C13 176.1(4) . . ?
C25 C26 C27 177.3(4) . . ?
C28 C27 C32 119.1(3) . . ?
C28 C27 C26 122.2(3) . . ?
C32 C27 C26 118.7(3) . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C34 C33 C6 171.9(3) . . ?
C33 C34 C35 176.3(4) . . ?
C40 C35 C36 119.0(3) . . ?
C40 C35 C34 121.4(3) . . ?
C36 C35 C34 119.7(3) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 C41 C5 174.9(4) . . ?
C41 C42 C43 177.5(4) . . ?
C44 C43 C48 118.7(3) . . ?
C44 C43 C42 121.7(3) . . ?
C48 C43 C42 119.6(3) . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.5(4) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
O4 C49 C50 110.7(3) . . ?
O4 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
O5 C68 C67 107.2(3) . . ?
O5 C68 H01A 110.3 . . ?
C67 C68 H01A 110.3 . . ?
O5 C68 H01B 110.3 . . ?
C67 C68 H01B 110.3 . . ?
H01A C68 H01B 108.5 . . ?
C68 C67 C66 104.2(3) . . ?
C68 C67 H02C 110.9 . . ?
C66 C67 H02C 110.9 . . ?
C68 C67 H02D 110.9 . . ?
C66 C67 H02D 110.9 . . ?
H02C C67 H02D 108.9 . . ?
C65 C66 C67 103.6(4) . . ?
C65 C66 H02A 111.0 . . ?
C67 C66 H02A 111.0 . . ?
C65 C66 H02B 111.0 . . ?
C67 C66 H02B 111.0 . . ?
H02A C66 H02B 109.0 . . ?
O5 C65 C66 104.7(3) . . ?
O5 C65 H02E 110.8 . . ?
C66 C65 H02E 110.8 . . ?
O5 C65 H02F 110.8 . . ?
C66 C65 H02F 110.8 . . ?
H02E C65 H02F 108.9 . . ?
C51 C50 C49 114.3(3) . . ?
C51 C50 H50A 108.7 . . ?
C49 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 C52 113.0(3) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C53 C54 111.7(3) . . ?
O3 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
O3 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 115.4(3) . . ?
C53 C54 H54A 108.4 . . ?
C55 C54 H54A 108.4 . . ?
C53 C54 H54B 108.4 . . ?
C55 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
C56 C55 C54 116.2(4) . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C54 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 C58 108.6(3) . . ?
O2 C57 H57A 110.0 . . ?
C58 C57 H57A 110.0 . . ?
O2 C57 H57B 110.0 . . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
C57 C58 C59 112.3(3) . . ?
C57 C58 H58A 109.2 . . ?
C59 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 113.6(3) . . ?
C60 C59 H59A 108.8 . . ?
C58 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C61 C62 109.6(3) . . ?
O1 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
O1 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 C63 113.5(3) . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
C63 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 112.9(4) . . ?
C62 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070

