# 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 
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data_zz
_database_code_depnum_ccdc_archive 'CCDC 1519483'
_audit_update_record             
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_audit_creation_date             2016-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 Co2 N10 O14'
_chemical_formula_sum            'C54 H38 Co2 N10 O14'
_chemical_formula_weight         1168.80
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9822(3)
_cell_length_b                   14.2046(4)
_cell_length_c                   18.0644(5)
_cell_angle_alpha                88.116(2)
_cell_angle_beta                 85.266(2)
_cell_angle_gamma                73.8020(10)
_cell_volume                     2451.21(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;TWINABS;2012
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            11116
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         1.131
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8008
_reflns_number_total             11116
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         11116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.059
_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)+(0.1561P)²+3.5571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7A), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14A), C16(H16), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26),
 C28(H28), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C41(H41), C43(H43), C45(H45), C49(H49), C50(H50), C52(H52), C53(H53)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O14(H14)
;
_atom_sites_solution_hydrogens   geom
_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 0.64491(6) 0.81332(4) 0.39335(3) 0.01727(17) Uani 1 1 d . . . . .
Co2 Co 0.41782(6) 0.66166(4) -0.09328(3) 0.01772(17) Uani 1 1 d . . . . .
O1 O 0.3773(4) 0.7713(2) 0.3699(2) 0.0381(9) Uani 1 1 d . . . . .
O2 O 0.4467(3) 0.9035(2) 0.38340(18) 0.0260(7) Uani 1 1 d . . . . .
O3 O -0.1318(4) 0.8015(2) 0.4005(2) 0.0324(8) Uani 1 1 d . . . . .
O4 O -0.2861(3) 0.9448(2) 0.40697(18) 0.0267(7) Uani 1 1 d . . . . .
O5 O 0.0860(4) 1.2348(2) 0.36168(18) 0.0312(8) Uani 1 1 d . . . . .
O6 O 0.2907(7) 1.5925(4) 0.4646(2) 0.0713(17) Uani 1 1 d . . . . .
O7 O 0.2800(4) 1.6231(3) 0.3446(2) 0.0389(9) Uani 1 1 d . . . . .
H7 H 0.3200 1.6655 0.3543 0.058 Uiso 1 1 calc GR . . . .
O8 O 0.6171(3) 0.5848(2) -0.12141(18) 0.0251(7) Uani 1 1 d . . . . .
O9 O 0.6855(3) 0.7198(2) -0.1231(2) 0.0305(8) Uani 1 1 d . . . . .
O10 O 1.1761(4) 0.6812(2) -0.0576(2) 0.0331(8) Uani 1 1 d . . . . .
O11 O 1.3339(3) 0.5405(2) -0.07599(18) 0.0264(7) Uani 1 1 d . . . . .
O12 O 0.9586(4) 0.2624(2) -0.15273(19) 0.0349(9) Uani 1 1 d . . . . .
O13 O 0.6942(5) -0.0831(3) -0.0422(2) 0.0553(12) Uani 1 1 d . . . . .
O14 O 0.7892(5) -0.1329(3) -0.1548(2) 0.0414(10) Uani 1 1 d . . . . .
H14 H 0.7609 -0.1820 -0.1424 0.062 Uiso 1 1 calc GR . . . .
N1 N 0.5865(4) 0.8005(3) 0.5060(2) 0.0236(8) Uani 1 1 d . . . . .
N2 N 0.4877(4) 0.7522(3) 0.6084(2) 0.0217(8) Uani 1 1 d . . . . .
N3 N 0.3925(4) 0.6458(3) 0.78486(19) 0.0207(8) Uani 1 1 d . . . . .
N4 N 0.2800(4) 0.4838(3) 0.66592(19) 0.0217(8) Uani 1 1 d . . . . .
N5 N 0.2854(4) 0.3372(3) 0.62742(19) 0.0192(7) Uani 1 1 d . . . . .
N6 N 0.6556(4) 0.8310(3) 0.27046(19) 0.0205(8) Uani 1 1 d . . . . .
N7 N 0.6876(4) 1.0334(3) 0.14819(19) 0.0215(8) Uani 1 1 d . . . . .
N8 N 0.6605(4) 1.1879(3) 0.11734(19) 0.0194(7) Uani 1 1 d . . . . .
N9 N 0.5048(4) 0.7531(3) 0.11369(19) 0.0196(8) Uani 1 1 d . . . . .
N10 N 0.4581(4) 0.6845(3) 0.0148(2) 0.0213(8) Uani 1 1 d . . . . .
C1 C 0.5475(5) 0.7279(3) 0.5392(2) 0.0229(9) Uani 1 1 d . . . . .
H1 H 0.5598 0.6659 0.5173 0.028 Uiso 1 1 calc R . . . .
C2 C 0.5462(5) 0.8771(3) 0.5555(2) 0.0256(10) Uani 1 1 d . . . . .
H2 H 0.5582 0.9406 0.5464 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4874(6) 0.8480(3) 0.6187(3) 0.0288(10) Uani 1 1 d . . . . .
H3 H 0.4524 0.8862 0.6619 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4347(5) 0.6913(3) 0.6595(2) 0.0229(9) Uani 1 1 d . . . . .
C5 C 0.3788(5) 0.6203(3) 0.6331(2) 0.0229(9) Uani 1 1 d . . . . .
H5 H 0.3720 0.6128 0.5816 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3339(5) 0.5615(3) 0.6865(2) 0.0210(9) Uani 1 1 d . . . . .
C7 C 0.3423(5) 0.5750(3) 0.7610(2) 0.0216(9) Uani 1 1 d . . . . .
H7A H 0.3117 0.5330 0.7964 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4399(5) 0.7015(3) 0.7344(2) 0.0214(9) Uani 1 1 d . . . . .
H8 H 0.4790 0.7501 0.7509 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3552(5) 0.4029(3) 0.6283(2) 0.0195(8) Uani 1 1 d . . . . .
H9 H 0.4468 0.3948 0.6054 0.023 Uiso 1 1 calc R . . . .
C10 C 0.1570(5) 0.3787(3) 0.6663(3) 0.0253(10) Uani 1 1 d . . . . .
H10 H 0.0829 0.3487 0.6741 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1539(5) 0.4681(4) 0.6911(3) 0.0269(10) Uani 1 1 d . . . . .
H11 H 0.0797 0.5114 0.7200 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3518(5) 0.8618(3) 0.3797(2) 0.0219(9) Uani 1 1 d . . . . .
C13 C 0.2029(4) 0.9247(3) 0.3896(2) 0.0204(9) Uani 1 1 d . . . . .
C14 C 0.0920(5) 0.8822(3) 0.3940(2) 0.0197(9) Uani 1 1 d . . . . .
H14A H 0.1103 0.8130 0.3914 0.024 Uiso 1 1 calc R . . . .
C15 C -0.0444(4) 0.9410(3) 0.4022(2) 0.0192(9) Uani 1 1 d . . . . .
C16 C -0.0721(5) 1.0428(3) 0.4088(2) 0.0200(9) Uani 1 1 d . . . . .
H16 H -0.1660 1.0824 0.4160 0.024 Uiso 1 1 calc R . . . .
C17 C 0.0379(5) 1.0859(3) 0.4049(2) 0.0230(9) Uani 1 1 d . . . . .
C18 C 0.1739(5) 1.0257(3) 0.3944(2) 0.0232(9) Uani 1 1 d . . . . .
H18 H 0.2493 1.0547 0.3905 0.028 Uiso 1 1 calc R . . . .
C19 C -0.1615(5) 0.8932(3) 0.4044(2) 0.0199(9) Uani 1 1 d . . . . .
C20 C 0.0109(5) 1.1937(3) 0.4195(3) 0.0286(10) Uani 1 1 d . . . . .
H20A H -0.0905 1.2269 0.4199 0.034 Uiso 1 1 calc R . . . .
H20B H 0.0428 1.2031 0.4684 0.034 Uiso 1 1 calc R . . . .
C21 C 0.1216(5) 1.3176(3) 0.3756(3) 0.0255(10) Uani 1 1 d . . . . .
C22 C 0.1044(5) 1.3632(3) 0.4446(3) 0.0273(10) Uani 1 1 d . . . . .
H22 H 0.0603 1.3383 0.4864 0.033 Uiso 1 1 calc R . . . .
C23 C 0.1520(5) 1.4446(4) 0.4516(3) 0.0298(10) Uani 1 1 d . . . . .
H23 H 0.1431 1.4734 0.4991 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2118(5) 1.4853(4) 0.3922(3) 0.0269(10) Uani 1 1 d . . . . .
C25 C 0.2253(5) 1.4418(4) 0.3217(3) 0.0276(10) Uani 1 1 d . . . . .
H25 H 0.2634 1.4699 0.2796 0.033 Uiso 1 1 calc R . . . .
C26 C 0.1829(5) 1.3582(3) 0.3144(3) 0.0269(10) Uani 1 1 d . . . . .
H26 H 0.1955 1.3277 0.2674 0.032 Uiso 1 1 calc R . . . .
C27 C 0.2638(6) 1.5721(4) 0.4051(3) 0.0348(12) Uani 1 1 d . . . . .
C28 C 0.6859(5) 0.9117(3) 0.2430(2) 0.0248(10) Uani 1 1 d . . . . .
H28 H 0.7302 0.9464 0.2726 0.030 Uiso 1 1 calc R . . . .
C29 C 0.6539(5) 0.9458(3) 0.1719(2) 0.0225(9) Uani 1 1 d . . . . .
C30 C 0.5902(5) 0.8965(3) 0.1278(2) 0.0205(9) Uani 1 1 d . . . . .
H30 H 0.5661 0.9196 0.0794 0.025 Uiso 1 1 calc R . . . .
C31 C 0.5625(5) 0.8114(3) 0.1573(2) 0.0213(9) Uani 1 1 d . . . . .
C32 C 0.5970(5) 0.7813(3) 0.2285(2) 0.0216(9) Uani 1 1 d . . . . .
H32 H 0.5780 0.7230 0.2479 0.026 Uiso 1 1 calc R . . . .
C33 C 0.6004(5) 1.1164(3) 0.1226(2) 0.0214(9) Uani 1 1 d . . . . .
H33 H 0.5078 1.1223 0.1100 0.026 Uiso 1 1 calc R . . . .
C34 C 0.7931(5) 1.1487(3) 0.1411(2) 0.0247(9) Uani 1 1 d . . . . .
H34 H 0.8614 1.1835 0.1432 0.030 Uiso 1 1 calc R . . . .
C35 C 0.8111(5) 1.0540(3) 0.1607(3) 0.0270(10) Uani 1 1 d . . . . .
H35 H 0.8920 1.0103 0.1793 0.032 Uiso 1 1 calc R . . . .
C36 C 0.5131(5) 0.7513(3) 0.0384(2) 0.0222(9) Uani 1 1 d . . . . .
H36 H 0.5531 0.7927 0.0068 0.027 Uiso 1 1 calc R . . . .
C37 C 0.4410(5) 0.6811(3) 0.1393(2) 0.0238(9) Uani 1 1 d . . . . .
H37 H 0.4208 0.6640 0.1894 0.029 Uiso 1 1 calc R . . . .
C38 C 0.4140(5) 0.6405(3) 0.0765(3) 0.0258(10) Uani 1 1 d . . . . .
H38 H 0.3705 0.5889 0.0761 0.031 Uiso 1 1 calc R . . . .
C39 C 0.7119(5) 0.6279(3) -0.1208(2) 0.0195(9) Uani 1 1 d . . . . .
C40 C 0.8581(4) 0.5642(3) -0.1139(2) 0.0176(8) Uani 1 1 d . . . . .
C41 C 0.9625(5) 0.6053(3) -0.0962(2) 0.0197(9) Uani 1 1 d . . . . .
H41 H 0.9433 0.6743 -0.0920 0.024 Uiso 1 1 calc R . . . .
C42 C 1.0960(4) 0.5444(3) -0.0846(2) 0.0189(9) Uani 1 1 d . . . . .
C43 C 1.1230(5) 0.4435(3) -0.0896(2) 0.0215(9) Uani 1 1 d . . . . .
H43 H 1.2137 0.4023 -0.0817 0.026 Uiso 1 1 calc R . . . .
C44 C 1.0169(5) 0.4019(3) -0.1062(2) 0.0223(9) Uani 1 1 d . . . . .
C45 C 0.8869(5) 0.4628(3) -0.1193(2) 0.0205(9) Uani 1 1 d . . . . .
H45 H 0.8156 0.4352 -0.1322 0.025 Uiso 1 1 calc R . . . .
C46 C 1.2092(5) 0.5901(3) -0.0698(2) 0.0220(9) Uani 1 1 d . . . . .
C47 C 1.0429(6) 0.2916(4) -0.1025(4) 0.0377(13) Uani 1 1 d . . . . .
H47A H 1.1430 0.2592 -0.1159 0.045 Uiso 1 1 calc R . . . .
H47B H 1.0195 0.2713 -0.0512 0.045 Uiso 1 1 calc R . . . .
C48 C 0.9119(5) 0.1818(3) -0.1355(3) 0.0259(10) Uani 1 1 d . . . . .
C49 C 0.8792(6) 0.1355(4) -0.1964(3) 0.0306(11) Uani 1 1 d . . . . .
H49 H 0.8903 0.1605 -0.2452 0.037 Uiso 1 1 calc R . . . .
C50 C 0.8313(5) 0.0542(4) -0.1853(3) 0.0279(10) Uani 1 1 d . . . . .
H50 H 0.8109 0.0226 -0.2267 0.033 Uiso 1 1 calc R . . . .
C51 C 0.8122(5) 0.0175(3) -0.1143(3) 0.0264(10) Uani 1 1 d . . . . .
C52 C 0.8392(6) 0.0661(4) -0.0546(3) 0.0325(11) Uani 1 1 d . . . . .
H52 H 0.8202 0.0441 -0.0056 0.039 Uiso 1 1 calc R . . . .
C53 C 0.8928(6) 0.1456(4) -0.0642(3) 0.0367(13) Uani 1 1 d . . . . .
H53 H 0.9163 0.1753 -0.0226 0.044 Uiso 1 1 calc R . . . .
C54 C 0.7598(6) -0.0701(4) -0.0990(3) 0.0321(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.054(3) . ?
Co1 O3 2.202(3) 1_655 ?
Co1 O4 2.191(3) 1_655 ?
Co1 N1 2.086(4) . ?
Co1 N5 2.092(4) 2_666 ?
Co1 N6 2.223(3) . ?
Co2 O8 2.016(3) . ?
Co2 O10 2.387(4) 1_455 ?
Co2 O11 2.118(3) 1_455 ?
Co2 N3 2.262(3) 1_554 ?
Co2 N8 2.104(4) 2_675 ?
Co2 N10 2.079(3) . ?
O1 C12 1.255(5) . ?
O2 C12 1.258(5) . ?
O3 Co1 2.202(3) 1_455 ?
O3 C19 1.255(6) . ?
O4 Co1 2.191(3) 1_455 ?
O4 C19 1.253(6) . ?
O5 C20 1.438(6) . ?
O5 C21 1.356(5) . ?
O6 C27 1.194(6) . ?
O7 H7 0.8400 . ?
O7 C27 1.314(6) . ?
O8 C39 1.263(5) . ?
O9 C39 1.258(5) . ?
O10 Co2 2.387(4) 1_655 ?
O10 C46 1.265(6) . ?
O11 Co2 2.118(3) 1_655 ?
O11 C46 1.246(6) . ?
O12 C47 1.432(6) . ?
O12 C48 1.370(5) . ?
O13 C54 1.207(6) . ?
O14 H14 0.8400 . ?
O14 C54 1.328(6) . ?
N1 C1 1.312(6) . ?
N1 C2 1.380(6) . ?
N2 C1 1.353(6) . ?
N2 C3 1.378(6) . ?
N2 C4 1.415(6) . ?
N3 Co2 2.262(3) 1_556 ?
N3 C7 1.339(5) . ?
N3 C8 1.331(5) . ?
N4 C6 1.428(6) . ?
N4 C9 1.353(6) . ?
N4 C11 1.377(6) . ?
N5 Co1 2.092(4) 2_666 ?
N5 C9 1.312(5) . ?
N5 C10 1.393(6) . ?
N6 C28 1.336(6) . ?
N6 C32 1.326(5) . ?
N7 C29 1.421(5) . ?
N7 C33 1.350(6) . ?
N7 C35 1.380(6) . ?
N8 Co2 2.104(4) 2_675 ?
N8 C33 1.314(5) . ?
N8 C34 1.384(6) . ?
N9 C31 1.422(5) . ?
N9 C36 1.357(5) . ?
N9 C37 1.395(5) . ?
N10 C36 1.318(5) . ?
N10 C38 1.362(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.346(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 C8 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(6) . ?
C6 C7 1.377(6) . ?
C7 H7A 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.353(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.505(6) . ?
C13 C14 1.397(6) . ?
C13 C18 1.387(6) . ?
C14 H14A 0.9500 . ?
C14 C15 1.384(6) . ?
C15 C16 1.401(6) . ?
C15 C19 1.504(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(6) . ?
C17 C18 1.389(7) . ?
C17 C20 1.507(6) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.400(6) . ?
C21 C26 1.404(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 C25 1.414(7) . ?
C24 C27 1.496(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(6) . ?
C31 C32 1.381(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.347(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.368(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.500(6) . ?
C40 C41 1.391(6) . ?
C40 C45 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(6) . ?
C42 C43 1.387(6) . ?
C42 C46 1.496(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.406(6) . ?
C44 C45 1.378(6) . ?
C44 C47 1.514(6) . ?
C45 H45 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.405(7) . ?
C48 C53 1.389(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(7) . ?
C51 C52 1.382(6) . ?
C51 C54 1.489(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(7) . ?
C53 H53 0.9500 . ?

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 O3 147.29(13) . 1_655 ?
O2 Co1 O4 88.07(12) . 1_655 ?
O2 Co1 N1 87.19(14) . . ?
O2 Co1 N5 126.77(13) . 2_666 ?
O2 Co1 N6 81.50(13) . . ?
O3 Co1 N6 93.88(14) 1_655 . ?
O4 Co1 O3 59.59(12) 1_655 1_655 ?
O4 Co1 N6 91.85(13) 1_655 . ?
N1 Co1 O3 99.24(15) . 1_655 ?
N1 Co1 O4 94.42(13) . 1_655 ?
N1 Co1 N5 96.23(14) . 2_666 ?
N1 Co1 N6 166.87(15) . . ?
N5 Co1 O3 84.66(13) 2_666 1_655 ?
N5 Co1 O4 143.91(13) 2_666 1_655 ?
N5 Co1 N6 85.35(14) 2_666 . ?
O8 Co2 O10 155.01(12) . 1_455 ?
O8 Co2 O11 97.28(13) . 1_455 ?
O8 Co2 N3 83.13(13) . 1_554 ?
O8 Co2 N8 122.86(13) . 2_675 ?
O8 Co2 N10 93.57(14) . . ?
O11 Co2 O10 57.74(12) 1_455 1_455 ?
O11 Co2 N3 85.75(13) 1_455 1_554 ?
N3 Co2 O10 93.59(13) 1_554 1_455 ?
N8 Co2 O10 81.01(13) 2_675 1_455 ?
N8 Co2 O11 136.37(13) 2_675 1_455 ?
N8 Co2 N3 83.12(13) 2_675 1_554 ?
N10 Co2 O10 91.76(13) . 1_455 ?
N10 Co2 O11 100.28(13) . 1_455 ?
N10 Co2 N3 173.48(14) . 1_554 ?
N10 Co2 N8 94.04(14) . 2_675 ?
C12 O2 Co1 116.2(3) . . ?
C19 O3 Co1 89.3(3) . 1_455 ?
C19 O4 Co1 89.9(3) . 1_455 ?
C21 O5 C20 119.0(4) . . ?
C27 O7 H7 109.5 . . ?
C39 O8 Co2 118.4(3) . . ?
C46 O10 Co2 82.9(3) . 1_655 ?
C46 O11 Co2 95.7(3) . 1_655 ?
C48 O12 C47 119.0(4) . . ?
C54 O14 H14 109.5 . . ?
C1 N1 Co1 127.3(3) . . ?
C1 N1 C2 105.6(4) . . ?
C2 N1 Co1 125.1(3) . . ?
C1 N2 C3 106.4(4) . . ?
C1 N2 C4 126.5(4) . . ?
C3 N2 C4 127.1(4) . . ?
C7 N3 Co2 121.5(3) . 1_556 ?
C8 N3 Co2 120.0(3) . 1_556 ?
C8 N3 C7 118.2(4) . . ?
C9 N4 C6 124.9(4) . . ?
C9 N4 C11 107.3(4) . . ?
C11 N4 C6 126.8(4) . . ?
C9 N5 Co1 130.6(3) . 2_666 ?
C9 N5 C10 105.6(4) . . ?
C10 N5 Co1 121.3(3) . 2_666 ?
C28 N6 Co1 116.6(3) . . ?
C32 N6 Co1 121.2(3) . . ?
C32 N6 C28 119.4(4) . . ?
C33 N7 C29 127.3(4) . . ?
C33 N7 C35 107.4(4) . . ?
C35 N7 C29 124.3(4) . . ?
C33 N8 Co2 131.8(3) . 2_675 ?
C33 N8 C34 105.9(4) . . ?
C34 N8 Co2 121.9(3) . 2_675 ?
C36 N9 C31 125.8(4) . . ?
C36 N9 C37 107.0(3) . . ?
C37 N9 C31 127.0(4) . . ?
C36 N10 Co2 127.9(3) . . ?
C36 N10 C38 106.6(4) . . ?
C38 N10 Co2 125.0(3) . . ?
N1 C1 N2 111.7(4) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
N1 C2 H2 125.2 . . ?
C3 C2 N1 109.6(4) . . ?
C3 C2 H2 125.2 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N2 119.5(4) . . ?
C8 C4 N2 120.1(4) . . ?
C8 C4 C5 120.4(4) . . ?
C4 C5 H5 122.1 . . ?
C6 C5 C4 115.9(4) . . ?
C6 C5 H5 122.1 . . ?
C5 C6 N4 120.9(4) . . ?
C7 C6 N4 118.1(4) . . ?
C7 C6 C5 121.0(4) . . ?
N3 C7 C6 121.8(4) . . ?
N3 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
N3 C8 C4 122.6(4) . . ?
N3 C8 H8 118.7 . . ?
C4 C8 H8 118.7 . . ?
N4 C9 H9 124.3 . . ?
N5 C9 N4 111.4(4) . . ?
N5 C9 H9 124.3 . . ?
N5 C10 H10 125.2 . . ?
C11 C10 N5 109.6(4) . . ?
C11 C10 H10 125.2 . . ?
N4 C11 H11 127.0 . . ?
C10 C11 N4 106.1(4) . . ?
C10 C11 H11 127.0 . . ?
O1 C12 O2 122.6(4) . . ?
O1 C12 C13 120.2(4) . . ?
O2 C12 C13 117.2(4) . . ?
C14 C13 C12 120.5(4) . . ?
C18 C13 C12 120.5(4) . . ?
C18 C13 C14 119.1(4) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 C19 118.6(4) . . ?
C16 C15 C19 121.0(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C20 120.7(4) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 C20 120.5(4) . . ?
C13 C18 C17 122.0(4) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
O3 C19 C15 118.8(4) . . ?
O4 C19 O3 121.0(4) . . ?
O4 C19 C15 120.1(4) . . ?
O5 C20 C17 108.5(4) . . ?
O5 C20 H20A 110.0 . . ?
O5 C20 H20B 110.0 . . ?
C17 C20 H20A 110.0 . . ?
C17 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O5 C21 C22 125.7(4) . . ?
O5 C21 C26 115.4(4) . . ?
C22 C21 C26 118.9(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 C27 118.8(4) . . ?
C25 C24 C27 122.6(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
O6 C27 O7 122.7(5) . . ?
O6 C27 C24 123.2(5) . . ?
O7 C27 C24 114.1(4) . . ?
N6 C28 H28 119.4 . . ?
N6 C28 C29 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 N7 117.0(4) . . ?
C30 C29 N7 122.5(4) . . ?
C30 C29 C28 120.5(4) . . ?
C29 C30 H30 121.5 . . ?
C29 C30 C31 117.1(4) . . ?
C31 C30 H30 121.5 . . ?
C30 C31 N9 120.5(4) . . ?
C32 C31 N9 119.8(4) . . ?
C32 C31 C30 119.7(4) . . ?
N6 C32 C31 122.2(4) . . ?
N6 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N7 C33 H33 124.5 . . ?
N8 C33 N7 111.0(4) . . ?
N8 C33 H33 124.5 . . ?
N8 C34 H34 125.1 . . ?
C35 C34 N8 109.8(4) . . ?
C35 C34 H34 125.1 . . ?
N7 C35 H35 127.1 . . ?
C34 C35 N7 105.9(4) . . ?
C34 C35 H35 127.1 . . ?
N9 C36 H36 124.5 . . ?
N10 C36 N9 111.0(4) . . ?
N10 C36 H36 124.5 . . ?
N9 C37 H37 127.5 . . ?
C38 C37 N9 105.1(4) . . ?
C38 C37 H37 127.5 . . ?
N10 C38 C37 110.3(4) . . ?
N10 C38 H38 124.8 . . ?
C37 C38 H38 124.8 . . ?
O8 C39 C40 116.7(4) . . ?
O9 C39 O8 122.2(4) . . ?
O9 C39 C40 121.1(4) . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 C45 119.8(4) . . ?
C45 C40 C39 119.8(4) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C46 119.0(4) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 C46 121.0(4) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C47 119.6(4) . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 C47 121.1(4) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
O10 C46 C42 118.5(4) . . ?
O11 C46 O10 121.2(4) . . ?
O11 C46 C42 120.0(4) . . ?
O12 C47 C44 109.6(4) . . ?
O12 C47 H47A 109.7 . . ?
O12 C47 H47B 109.7 . . ?
C44 C47 H47A 109.7 . . ?
C44 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O12 C48 C49 115.2(4) . . ?
O12 C48 C53 125.2(4) . . ?
C53 C48 C49 119.5(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C54 123.1(4) . . ?
C52 C51 C50 118.6(4) . . ?
C52 C51 C54 118.3(4) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(5) . . ?
C53 C52 H52 119.1 . . ?
C48 C53 H53 120.4 . . ?
C52 C53 C48 119.1(5) . . ?
C52 C53 H53 120.4 . . ?
O13 C54 O14 122.4(5) . . ?
O13 C54 C51 124.1(5) . . ?
O14 C54 C51 113.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C12 O1 -11.8(6) . . . . ?
Co1 O2 C12 C13 166.7(3) . . . . ?
Co1 O3 C19 O4 3.8(4) 1_455 . . . ?
Co1 O3 C19 C15 -173.1(3) 1_455 . . . ?
Co1 O4 C19 O3 -3.9(4) 1_455 . . . ?
Co1 O4 C19 C15 173.0(3) 1_455 . . . ?
Co1 N1 C1 N2 -166.3(3) . . . . ?
Co1 N1 C2 C3 166.8(3) . . . . ?
Co1 N5 C9 N4 -160.8(3) 2_666 . . . ?
Co1 N5 C10 C11 162.2(3) 2_666 . . . ?
Co1 N6 C28 C29 -159.9(4) . . . . ?
Co1 N6 C32 C31 159.0(3) . . . . ?
Co2 O8 C39 O9 -19.5(5) . . . . ?
Co2 O8 C39 C40 158.1(3) . . . . ?
Co2 O10 C46 O11 14.8(4) 1_655 . . . ?
Co2 O10 C46 C42 -159.0(3) 1_655 . . . ?
Co2 O11 C46 O10 -16.6(4) 1_655 . . . ?
Co2 O11 C46 C42 157.1(3) 1_655 . . . ?
Co2 N3 C7 C6 -176.3(3) 1_556 . . . ?
Co2 N3 C8 C4 176.2(3) 1_556 . . . ?
Co2 N8 C33 N7 -172.4(3) 2_675 . . . ?
Co2 N8 C34 C35 172.9(3) 2_675 . . . ?
Co2 N10 C36 N9 171.2(3) . . . . ?
Co2 N10 C38 C37 -171.7(3) . . . . ?
O1 C12 C13 C14 5.3(6) . . . . ?
O1 C12 C13 C18 -174.8(4) . . . . ?
O2 C12 C13 C14 -173.3(4) . . . . ?
O2 C12 C13 C18 6.7(6) . . . . ?
O5 C21 C22 C23 176.7(5) . . . . ?
O5 C21 C26 C25 -179.2(4) . . . . ?
O8 C39 C40 C41 -165.6(4) . . . . ?
O8 C39 C40 C45 9.1(6) . . . . ?
O9 C39 C40 C41 12.0(6) . . . . ?
O9 C39 C40 C45 -173.3(4) . . . . ?
O12 C48 C49 C50 -179.9(4) . . . . ?
O12 C48 C53 C52 177.2(5) . . . . ?
N1 C2 C3 N2 -1.3(6) . . . . ?
N2 C4 C5 C6 177.8(4) . . . . ?
N2 C4 C8 N3 -179.6(4) . . . . ?
N4 C6 C7 N3 179.5(4) . . . . ?
N5 C10 C11 N4 1.5(5) . . . . ?
N6 C28 C29 N7 178.7(4) . . . . ?
N6 C28 C29 C30 -0.2(7) . . . . ?
N7 C29 C30 C31 180.0(4) . . . . ?
N8 C34 C35 N7 0.6(5) . . . . ?
N9 C31 C32 N6 177.5(4) . . . . ?
N9 C37 C38 N10 -0.1(5) . . . . ?
C1 N1 C2 C3 1.8(5) . . . . ?
C1 N2 C3 C2 0.2(5) . . . . ?
C1 N2 C4 C5 -31.0(7) . . . . ?
C1 N2 C4 C8 148.2(5) . . . . ?
C2 N1 C1 N2 -1.7(5) . . . . ?
C3 N2 C1 N1 1.0(6) . . . . ?
C3 N2 C4 C5 148.2(5) . . . . ?
C3 N2 C4 C8 -32.6(7) . . . . ?
C4 N2 C1 N1 -179.7(4) . . . . ?
C4 N2 C3 C2 -179.1(4) . . . . ?
C4 C5 C6 N4 -177.5(4) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C5 C4 C8 N3 -0.4(7) . . . . ?
C5 C6 C7 N3 0.8(7) . . . . ?
C6 N4 C9 N5 169.9(4) . . . . ?
C6 N4 C11 C10 -170.4(4) . . . . ?
C7 N3 C8 C4 2.4(7) . . . . ?
C8 N3 C7 C6 -2.6(6) . . . . ?
C8 C4 C5 C6 -1.4(7) . . . . ?
C9 N4 C6 C5 65.5(6) . . . . ?
C9 N4 C6 C7 -113.2(5) . . . . ?
C9 N4 C11 C10 -1.1(5) . . . . ?
C9 N5 C10 C11 -1.3(5) . . . . ?
C10 N5 C9 N4 0.6(5) . . . . ?
C11 N4 C6 C5 -127.0(5) . . . . ?
C11 N4 C6 C7 54.3(6) . . . . ?
C11 N4 C9 N5 0.4(5) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C12 C13 C18 C17 -178.8(4) . . . . ?
C13 C14 C15 C16 -2.3(6) . . . . ?
C13 C14 C15 C19 178.1(4) . . . . ?
C14 C13 C18 C17 1.1(7) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C19 O3 1.6(6) . . . . ?
C14 C15 C19 O4 -175.4(4) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C15 C16 C17 C20 -173.9(4) . . . . ?
C16 C15 C19 O3 -178.0(4) . . . . ?
C16 C15 C19 O4 5.0(6) . . . . ?
C16 C17 C18 C13 -1.5(7) . . . . ?
C16 C17 C20 O5 -133.0(4) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C18 C17 C20 O5 53.3(6) . . . . ?
C19 C15 C16 C17 -178.5(4) . . . . ?
C20 O5 C21 C22 6.8(7) . . . . ?
C20 O5 C21 C26 -174.3(4) . . . . ?
C20 C17 C18 C13 172.3(4) . . . . ?
C21 O5 C20 C17 -155.7(4) . . . . ?
C21 C22 C23 C24 2.4(8) . . . . ?
C22 C21 C26 C25 -0.3(7) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C22 C23 C24 C27 -178.5(5) . . . . ?
C23 C24 C25 C26 -2.1(7) . . . . ?
C23 C24 C27 O6 20.5(9) . . . . ?
C23 C24 C27 O7 -160.8(5) . . . . ?
C24 C25 C26 C21 2.4(7) . . . . ?
C25 C24 C27 O6 -157.7(6) . . . . ?
C25 C24 C27 O7 21.1(7) . . . . ?
C26 C21 C22 C23 -2.1(7) . . . . ?
C27 C24 C25 C26 176.0(5) . . . . ?
C28 N6 C32 C31 -1.6(7) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 N7 C33 N8 169.5(4) . . . . ?
C29 N7 C35 C34 -170.1(4) . . . . ?
C29 C30 C31 N9 -176.1(4) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 N6 0.2(7) . . . . ?
C31 N9 C36 N10 175.4(4) . . . . ?
C31 N9 C37 C38 -175.0(4) . . . . ?
C32 N6 C28 C29 1.6(7) . . . . ?
C33 N7 C29 C28 -124.6(5) . . . . ?
C33 N7 C29 C30 54.4(7) . . . . ?
C33 N7 C35 C34 -0.7(5) . . . . ?
C33 N8 C34 C35 -0.3(5) . . . . ?
C34 N8 C33 N7 -0.2(5) . . . . ?
C35 N7 C29 C28 42.7(7) . . . . ?
C35 N7 C29 C30 -138.4(5) . . . . ?
C35 N7 C33 N8 0.6(5) . . . . ?
C36 N9 C31 C30 22.9(7) . . . . ?
C36 N9 C31 C32 -154.4(4) . . . . ?
C36 N9 C37 C38 -0.3(5) . . . . ?
C36 N10 C38 C37 0.4(5) . . . . ?
C37 N9 C31 C30 -163.4(4) . . . . ?
C37 N9 C31 C32 19.4(7) . . . . ?
C37 N9 C36 N10 0.6(5) . . . . ?
C38 N10 C36 N9 -0.7(5) . . . . ?
C39 C40 C41 C42 175.3(4) . . . . ?
C39 C40 C45 C44 -173.7(4) . . . . ?
C40 C41 C42 C43 -1.0(6) . . . . ?
C40 C41 C42 C46 176.6(4) . . . . ?
C41 C40 C45 C44 1.0(6) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
C41 C42 C46 O10 10.2(6) . . . . ?
C41 C42 C46 O11 -163.7(4) . . . . ?
C42 C43 C44 C45 1.6(6) . . . . ?
C42 C43 C44 C47 -172.8(4) . . . . ?
C43 C42 C46 O10 -172.2(4) . . . . ?
C43 C42 C46 O11 13.9(6) . . . . ?
C43 C44 C45 C40 -2.1(6) . . . . ?
C43 C44 C47 O12 -152.3(4) . . . . ?
C45 C40 C41 C42 0.6(6) . . . . ?
C45 C44 C47 O12 33.5(6) . . . . ?
C46 C42 C43 C44 -177.6(4) . . . . ?
C47 O12 C48 C49 -156.3(5) . . . . ?
C47 O12 C48 C53 25.1(7) . . . . ?
C47 C44 C45 C40 172.2(4) . . . . ?
C48 O12 C47 C44 -148.8(4) . . . . ?
C48 C49 C50 C51 1.1(8) . . . . ?
C49 C48 C53 C52 -1.4(8) . . . . ?
C49 C50 C51 C52 1.6(8) . . . . ?
C49 C50 C51 C54 179.7(5) . . . . ?
C50 C51 C52 C53 -4.3(8) . . . . ?
C50 C51 C54 O13 -151.1(6) . . . . ?
C50 C51 C54 O14 27.5(7) . . . . ?
C51 C52 C53 C48 4.1(9) . . . . ?
C52 C51 C54 O13 27.0(9) . . . . ?
C52 C51 C54 O14 -154.5(5) . . . . ?
C53 C48 C49 C50 -1.2(8) . . . . ?
C54 C51 C52 C53 177.6(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_mo_20170325-1_0m
_database_code_depnum_ccdc_archive 'CCDC 1559880'
_audit_update_record             
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.22 svn.r3403 for OlexSys, GUI svn.r5332)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H44 Co2 N12 O14, C5 H9 N O, 0.5(C10 H22 N2 O4)'
_chemical_formula_sum            'C72 H64 Co2 N14 O17'
_chemical_formula_weight         1515.23
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8268(9)
_cell_length_b                   13.2214(12)
_cell_length_c                   14.1027(13)
_cell_angle_alpha                90.290(2)
_cell_angle_beta                 104.858(2)
_cell_angle_gamma                108.809(2)
_cell_volume                     1668.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5398
_cell_measurement_temperature    205
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0605 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.9018. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12740
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      205
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5436
_reflns_number_total             6215
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.017
_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)+(0.0760P)²+0.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.02
 O8-C31 \\sim O7-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(O41) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O7(0.5) C39(0.5) H39A(0.5) H39B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 N37(0.5) C01D(0.5) C40(0.5) H40A(0.5) H40B(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) O41(0.5) O11(0.5) H11A(0.5) H11B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) N0AA(0.5) C32(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) O10(0.5) O8(0.5)
5.a Free rotating group:
 O11(H11A,H11B)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C39(H39A,H39B), C38(H38A,H38B), C40(H40A,H40B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C0AA(H0AA), C26(H26), C22(H22), C5(H5), C1(H1), C11(H11),
 C15(H15), C18(H18), C7(H7), C12(H12), C10(H10), C27(H27), C3(H3), C29(H29),
 C13(H13), C14(H14), C30(H30)
5.d Fitted pentagon refined as free rotating group:
 C39(C38,N37,C01D,C40), N0AA(C32,C33,C34,C35)
5.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C36(H36A,H36B,H36C)
;
_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 0.52664(3) 0.27659(2) 0.69613(2) 0.01564(11) Uani 1 1 d . . . . .
O1 O 0.32580(17) 0.25724(13) 0.59282(12) 0.0242(4) Uani 1 1 d . . . . .
O3 O -0.2547(2) 0.30575(14) 0.68781(13) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.26531(19) 0.27034(14) 0.73086(12) 0.0296(4) Uani 1 1 d . . . . .
N6 N 0.4023(2) 0.72420(14) 1.14930(13) 0.0189(4) Uani 1 1 d . . . . .
O5 O 0.0215(2) 0.31825(13) 0.27915(12) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.5233(2) 0.59747(14) 0.72612(13) 0.0188(4) Uani 1 1 d . . . . .
O4 O -0.39538(18) 0.28343(14) 0.53487(13) 0.0308(4) Uani 1 1 d . . . . .
O6 O 0.1627(2) 0.27963(16) -0.12260(14) 0.0423(5) Uani 1 1 d D . . . .
N1 N 0.5533(2) 0.44221(14) 0.70031(13) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.4747(2) 1.10769(14) 0.68084(14) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.3832(2) 0.74131(14) 0.99160(13) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.4357(2) 0.93735(15) 0.70616(14) 0.0259(4) Uani 1 1 d . . . . .
C21 C -0.1352(2) 0.31734(16) 0.55998(16) 0.0183(4) Uani 1 1 d . . . . .
C20 C -0.1333(2) 0.35177(17) 0.46689(16) 0.0199(5) Uani 1 1 d . . . . .
H20 H -0.2154 0.3681 0.4282 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2403(2) 0.27378(17) 0.63957(17) 0.0208(5) Uani 1 1 d . . . . .
C17 C 0.1076(2) 0.30097(17) 0.58102(16) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.5849(3) 0.50457(18) 0.62566(17) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.6146 0.4837 0.5725 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4875(3) 0.67972(16) 0.76939(16) 0.0189(4) Uani 1 1 d . . . . .
C0AA C 0.4590(3) 0.67094(17) 0.86122(16) 0.0204(5) Uani 1 1 d . . . . .
H0AA H 0.4674 0.6124 0.8970 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4181(3) 0.75001(17) 0.89870(16) 0.0212(5) Uani 1 1 d . . . . .
C26 C 0.0921(3) 0.43706(19) 0.15492(18) 0.0280(5) Uani 1 1 d . . . . .
H26 H 0.0778 0.4953 0.1845 0.034 Uiso 1 1 calc R . . . .
C22 C -0.0130(2) 0.29448(17) 0.61801(16) 0.0193(4) Uani 1 1 d . . . . .
H22 H -0.0119 0.2747 0.6821 0.023 Uiso 1 1 calc R . . . .
C6 C 0.4383(3) 0.84523(17) 0.75809(16) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.4777(3) 0.76673(17) 0.71741(16) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.4973 0.7725 0.6555 0.027 Uiso 1 1 calc R . . . .
C19 C -0.0112(3) 0.36212(17) 0.43083(16) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.5170(3) 0.49995(17) 0.75885(16) 0.0218(5) Uani 1 1 d . . . . .
H1 H 0.4900 0.4769 0.8164 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1543(3) 0.3600(2) 0.02240(18) 0.0290(5) Uani 1 1 d . . . . .
C11 C 0.2692(3) 0.74059(19) 1.10558(17) 0.0251(5) Uani 1 1 d . . . . .
H11 H 0.1982 0.7435 1.1383 0.030 Uiso 1 1 calc R . . . .
C15 C 0.4802(3) 1.03937(17) 0.74789(16) 0.0212(5) Uani 1 1 d . . . . .
H15 H 0.5111 1.0588 0.8162 0.025 Uiso 1 1 calc R . . . .
C23 C -0.2712(3) 0.30128(17) 0.59627(17) 0.0220(5) Uani 1 1 d . . . . .
C18 C 0.1071(3) 0.33438(18) 0.48791(17) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.1885 0.3384 0.4629 0.026 Uiso 1 1 calc R . . . .
C7 C 0.4060(3) 0.83789(17) 0.84788(16) 0.0235(5) Uani 1 1 d . . . . .
H7 H 0.3766 0.8906 0.8739 0.028 Uiso 1 1 calc R . . . .
C25 C 0.0687(3) 0.34025(19) 0.19602(16) 0.0253(5) Uani 1 1 d . . . . .
C12 C 0.2563(3) 0.7518(2) 1.00925(17) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.1768 0.7643 0.9632 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4672(3) 0.72511(17) 1.07848(16) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.5603 0.7157 1.0871 0.026 Uiso 1 1 calc R . . . .
C27 C 0.1373(3) 0.4459(2) 0.06878(19) 0.0336(6) Uani 1 1 d . . . . .
H27 H 0.1569 0.5120 0.0413 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5672(3) 0.60004(18) 0.63996(17) 0.0272(5) Uani 1 1 d . . . . .
H3 H 0.5816 0.6568 0.5997 0.033 Uiso 1 1 calc R . . . .
C29 C 0.1310(3) 0.2638(2) 0.06552(19) 0.0334(6) Uani 1 1 d . . . . .
H29 H 0.1425 0.2048 0.0351 0.040 Uiso 1 1 calc R . . . .
C24 C -0.0038(3) 0.4004(2) 0.33139(17) 0.0271(5) Uani 1 1 d . . . . .
H24A H -0.0977 0.4106 0.2965 0.033 Uiso 1 1 calc R . . . .
H24B H 0.0781 0.4686 0.3384 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4008(4) 0.9421(2) 0.60626(19) 0.0514(9) Uani 1 1 d . . . . .
H13 H 0.3669 0.8843 0.5573 0.062 Uiso 1 1 calc R . . . .
C31 C 0.1970(3) 0.3707(2) -0.0719(2) 0.0409(7) Uani 1 1 d D . . . .
C14 C 0.4253(4) 1.0468(2) 0.59256(19) 0.0449(8) Uani 1 1 d . . . . .
H14 H 0.4104 1.0740 0.5307 0.054 Uiso 1 1 calc R . . . .
C30 C 0.0911(3) 0.2546(2) 0.15256(19) 0.0338(6) Uani 1 1 d . . . . .
H30 H 0.0790 0.1903 0.1827 0.041 Uiso 1 1 calc R . . . .
O7 O 0.2232(8) 0.4592(5) -0.1124(5) 0.0524(16) Uani 0.5 1 d D U P A 1
C39 C 0.0630(7) 0.0228(6) 0.4082(3) 0.069(2) Uani 0.5 1 d . U P B 1
H39A H 0.1209 0.0915 0.4478 0.082 Uiso 0.5 1 calc R . P B 1
H39B H 0.0494 -0.0340 0.4528 0.082 Uiso 0.5 1 calc R . P B 1
C38 C 0.1396(5) 0.0024(6) 0.3414(4) 0.079(3) Uani 0.5 1 d G U P B 1
H38A H 0.1623 -0.0639 0.3544 0.095 Uiso 0.5 1 calc R . P B 1
H38B H 0.2338 0.0616 0.3493 0.095 Uiso 0.5 1 calc R . P B 1
N37 N 0.0459(6) -0.0073(4) 0.2443(3) 0.0491(16) Uani 0.5 1 d G U P B 1
C01D C -0.0886(5) 0.0070(5) 0.2510(4) 0.0470(16) Uani 0.5 1 d G U P B 1
C40 C -0.0780(5) 0.0256(5) 0.3523(4) 0.0553(19) Uani 0.5 1 d G U P B 1
H40A H -0.0870 0.0957 0.3653 0.066 Uiso 0.5 1 calc R . P B 1
H40B H -0.1586 -0.0299 0.3704 0.066 Uiso 0.5 1 calc R . P B 1
C9 C 0.0781(11) -0.0236(8) 0.1557(9) 0.062(3) Uani 0.5 1 d . U P B 1
H9A H 0.1667 0.0341 0.1517 0.093 Uiso 0.5 1 calc GR . P B 1
H9B H -0.0056 -0.0247 0.1008 0.093 Uiso 0.5 1 calc GR . P B 1
H9C H 0.0955 -0.0916 0.1529 0.093 Uiso 0.5 1 calc GR . P B 1
O41 O -0.1900(6) -0.0011(6) 0.1734(4) 0.0676(15) Uani 0.5 1 d . U P B 1
O11 O 0.6717(7) 0.9773(7) 0.9807(5) 0.099(2) Uani 0.5 1 d . U P . .
H11A H 0.7435 1.0060 0.9546 0.149 Uiso 0.5 1 d G . P . .
H11B H 0.7075 0.9618 1.0389 0.149 Uiso 0.5 1 d G . P . .
C36 C 0.1594(12) 0.0333(7) 0.8680(8) 0.079(3) Uani 0.5 1 d . . P C 2
H36A H 0.1454 0.0750 0.9193 0.119 Uiso 0.5 1 calc GR . P C 2
H36B H 0.2522 0.0722 0.8528 0.119 Uiso 0.5 1 calc GR . P C 2
H36C H 0.1634 -0.0351 0.8907 0.119 Uiso 0.5 1 calc GR . P C 2
N0AA N 0.0397(6) 0.0156(4) 0.7831(4) 0.0512(15) Uani 0.5 1 d . . P C 2
C32 C -0.1017(7) 0.0222(6) 0.7832(4) 0.072(3) Uani 0.5 1 d G U P C 2
C33 C -0.1921(6) 0.0028(6) 0.6842(5) 0.072(3) Uani 0.5 1 d G U P C 2
H33A H -0.2820 -0.0599 0.6773 0.087 Uiso 0.5 1 calc R . P C 2
H33B H -0.2229 0.0650 0.6652 0.087 Uiso 0.5 1 calc R . P C 2
C34 C -0.1066(8) -0.0158(7) 0.6229(3) 0.102(4) Uani 0.5 1 d G U P C 2
H34A H -0.1560 -0.0874 0.5870 0.123 Uiso 0.5 1 calc R . P C 2
H34B H -0.0969 0.0375 0.5749 0.123 Uiso 0.5 1 calc R . P C 2
C35 C 0.0366(6) -0.0079(6) 0.6840(5) 0.070(2) Uani 0.5 1 d G . P C 2
H35A H 0.0552 -0.0757 0.6771 0.083 Uiso 0.5 1 calc R . P C 2
H35B H 0.1143 0.0492 0.6650 0.083 Uiso 0.5 1 calc R . P C 2
O10 O -0.1264(11) 0.0382(7) 0.8619(7) 0.097(3) Uani 0.5 1 d . . P C 2
O8 O 0.2967(8) 0.4487(5) -0.0820(5) 0.0630(19) Uani 0.5 1 d D U P A 2
H6 H 0.188(6) 0.284(4) -0.178(2) 0.107(17) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0686(16) . ?
Co1 O3 2.0917(17) 1_655 ?
Co1 N6 2.1127(18) 2_667 ?
Co1 N1 2.1185(17) . ?
Co1 N4 2.1207(18) 1_545 ?
O1 C16 1.261(3) . ?
O3 Co1 2.0917(17) 1_455 ?
O3 C23 1.258(3) . ?
O2 C16 1.251(3) . ?
N6 Co1 2.1127(18) 2_667 ?
N6 C11 1.382(3) . ?
N6 C10 1.314(3) . ?
O5 C25 1.367(3) . ?
O5 C24 1.430(3) . ?
N2 C4 1.424(3) . ?
N2 C1 1.360(3) . ?
N2 C3 1.387(3) . ?
O4 C23 1.251(3) . ?
O6 C31 1.297(3) . ?
O6 H6 0.871(19) . ?
N1 C2 1.377(3) . ?
N1 C1 1.308(3) . ?
N4 Co1 2.1206(18) 1_565 ?
N4 C15 1.314(3) . ?
N4 C14 1.364(3) . ?
N5 C8 1.433(3) . ?
N5 C12 1.380(3) . ?
N5 C10 1.352(3) . ?
N3 C6 1.428(3) . ?
N3 C15 1.355(3) . ?
N3 C13 1.369(3) . ?
C21 C20 1.394(3) . ?
C21 C22 1.391(3) . ?
C21 C23 1.504(3) . ?
C20 H20 0.9400 . ?
C20 C19 1.387(3) . ?
C16 C17 1.505(3) . ?
C17 C22 1.392(3) . ?
C17 C18 1.387(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.350(3) . ?
C4 C0AA 1.391(3) . ?
C4 C5 1.383(3) . ?
C0AA H0AA 0.9400 . ?
C0AA C8 1.381(3) . ?
C8 C7 1.390(3) . ?
C26 H26 0.9400 . ?
C26 C25 1.383(3) . ?
C26 C27 1.390(3) . ?
C22 H22 0.9400 . ?
C6 C5 1.386(3) . ?
C6 C7 1.379(3) . ?
C5 H5 0.9400 . ?
C19 C18 1.390(3) . ?
C19 C24 1.505(3) . ?
C1 H1 0.9400 . ?
C28 C27 1.384(4) . ?
C28 C29 1.389(4) . ?
C28 C31 1.489(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.345(3) . ?
C15 H15 0.9400 . ?
C18 H18 0.9400 . ?
C7 H7 0.9400 . ?
C25 C30 1.389(4) . ?
C12 H12 0.9400 . ?
C10 H10 0.9400 . ?
C27 H27 0.9400 . ?
C3 H3 0.9400 . ?
C29 H29 0.9400 . ?
C29 C30 1.376(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C13 H13 0.9400 . ?
C13 C14 1.351(4) . ?
C31 O7 1.283(6) . ?
C31 O8 1.210(6) . ?
C14 H14 0.9400 . ?
C30 H30 0.9400 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C38 1.4200 . ?
C39 C40 1.4200 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 N37 1.4200 . ?
N37 C01D 1.4200 . ?
N37 C9 1.397(12) . ?
C01D C40 1.4200 . ?
C01D O41 1.254(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
O11 H11A 0.8601 . ?
O11 H11B 0.8602 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C36 N0AA 1.404(11) . ?
N0AA C32 1.4200 . ?
N0AA C35 1.4200 . ?
C32 C33 1.4200 . ?
C32 O10 1.226(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.4200 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.4200 . ?
C35 H35A 0.9800 . ?
C35 H35B 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 O3 133.89(7) . 1_655 ?
O1 Co1 N6 135.80(7) . 2_667 ?
O1 Co1 N1 84.82(7) . . ?
O1 Co1 N4 88.52(7) . 1_545 ?
O3 Co1 N6 90.31(7) 1_655 2_667 ?
O3 Co1 N1 92.23(7) 1_655 . ?
O3 Co1 N4 92.83(7) 1_655 1_545 ?
N6 Co1 N1 94.93(7) 2_667 . ?
N6 Co1 N4 89.41(7) 2_667 1_545 ?
N1 Co1 N4 173.31(7) . 1_545 ?
C16 O1 Co1 106.34(14) . . ?
C23 O3 Co1 102.07(15) . 1_455 ?
C11 N6 Co1 120.31(14) . 2_667 ?
C10 N6 Co1 133.50(16) . 2_667 ?
C10 N6 C11 105.61(19) . . ?
C25 O5 C24 119.38(18) . . ?
C1 N2 C4 127.20(18) . . ?
C1 N2 C3 106.31(18) . . ?
C3 N2 C4 126.47(18) . . ?
C31 O6 H6 115(3) . . ?
C2 N1 Co1 123.57(15) . . ?
C1 N1 Co1 129.28(15) . . ?
C1 N1 C2 105.91(18) . . ?
C15 N4 Co1 130.56(16) . 1_565 ?
C15 N4 C14 105.21(19) . . ?
C14 N4 Co1 124.23(16) . 1_565 ?
C12 N5 C8 125.43(19) . . ?
C10 N5 C8 127.7(2) . . ?
C10 N5 C12 106.81(19) . . ?
C15 N3 C6 125.62(19) . . ?
C15 N3 C13 106.78(19) . . ?
C13 N3 C6 127.4(2) . . ?
C20 C21 C23 120.1(2) . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 C23 119.97(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
O1 C16 C17 117.0(2) . . ?
O2 C16 O1 122.0(2) . . ?
O2 C16 C17 120.9(2) . . ?
C22 C17 C16 121.9(2) . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 C22 119.5(2) . . ?
N1 C2 H2 125.0 . . ?
C3 C2 N1 110.0(2) . . ?
C3 C2 H2 125.0 . . ?
C0AA C4 N2 120.35(18) . . ?
C5 C4 N2 118.88(19) . . ?
C5 C4 C0AA 120.7(2) . . ?
C4 C0AA H0AA 120.7 . . ?
C8 C0AA C4 118.60(19) . . ?
C8 C0AA H0AA 120.7 . . ?
C0AA C8 N5 119.87(19) . . ?
C0AA C8 C7 122.0(2) . . ?
C7 C8 N5 118.11(19) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(2) . . ?
C27 C26 H26 120.9 . . ?
C21 C22 C17 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C5 C6 N3 118.5(2) . . ?
C7 C6 N3 119.58(19) . . ?
C7 C6 C5 121.9(2) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 C24 122.3(2) . . ?
C18 C19 C24 118.9(2) . . ?
N2 C1 H1 124.2 . . ?
N1 C1 N2 111.62(19) . . ?
N1 C1 H1 124.2 . . ?
C27 C28 C29 118.8(2) . . ?
C27 C28 C31 120.5(2) . . ?
C29 C28 C31 120.7(2) . . ?
N6 C11 H11 125.0 . . ?
C12 C11 N6 109.9(2) . . ?
C12 C11 H11 125.0 . . ?
N4 C15 N3 111.5(2) . . ?
N4 C15 H15 124.3 . . ?
N3 C15 H15 124.3 . . ?
O3 C23 C21 118.1(2) . . ?
O4 C23 O3 122.8(2) . . ?
O4 C23 C21 119.1(2) . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C8 C7 H7 121.1 . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 H7 121.1 . . ?
O5 C25 C26 125.3(2) . . ?
O5 C25 C30 114.0(2) . . ?
C26 C25 C30 120.7(2) . . ?
N5 C12 H12 126.9 . . ?
C11 C12 N5 106.2(2) . . ?
C11 C12 H12 126.9 . . ?
N6 C10 N5 111.4(2) . . ?
N6 C10 H10 124.3 . . ?
N5 C10 H10 124.3 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.13(19) . . ?
C2 C3 H3 126.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
O5 C24 C19 105.76(19) . . ?
O5 C24 H24A 110.6 . . ?
O5 C24 H24B 110.6 . . ?
C19 C24 H24A 110.6 . . ?
C19 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
N3 C13 H13 127.1 . . ?
C14 C13 N3 105.8(2) . . ?
C14 C13 H13 127.1 . . ?
O6 C31 C28 113.5(2) . . ?
O7 C31 O6 121.2(4) . . ?
O7 C31 C28 122.3(4) . . ?
O8 C31 O6 121.0(4) . . ?
O8 C31 C28 120.6(4) . . ?
N4 C14 H14 124.7 . . ?
C13 C14 N4 110.7(2) . . ?
C13 C14 H14 124.6 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
H39A C39 H39B 108.4 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C38 C39 C40 108.0 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
C39 C38 N37 108.0 . . ?
H38A C38 H38B 108.4 . . ?
N37 C38 H38A 110.1 . . ?
N37 C38 H38B 110.1 . . ?
C38 N37 C01D 108.0 . . ?
C9 N37 C38 127.7(6) . . ?
C9 N37 C01D 124.3(6) . . ?
C40 C01D N37 108.0 . . ?
O41 C01D N37 119.0(6) . . ?
O41 C01D C40 133.0(6) . . ?
C39 C40 C01D 108.0 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
C01D C40 H40A 110.1 . . ?
C01D C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N37 C9 H9A 109.5 . . ?
N37 C9 H9B 109.5 . . ?
N37 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H11A O11 H11B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N0AA C36 H36A 109.5 . . ?
N0AA C36 H36B 109.5 . . ?
N0AA C36 H36C 109.5 . . ?
C36 N0AA C32 124.0(7) . . ?
C36 N0AA C35 128.0(7) . . ?
C35 N0AA C32 108.0 . . ?
N0AA C32 C33 108.0 . . ?
O10 C32 N0AA 119.4(7) . . ?
O10 C32 C33 132.6(7) . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 C32 108.0 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 C33 108.0 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
N0AA C35 C34 108.0 . . ?
N0AA C35 H35A 110.1 . . ?
N0AA C35 H35B 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?

_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_mo_2016743_0m
_database_code_depnum_ccdc_archive 'CCDC 1519484'
_audit_update_record             
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_audit_creation_date             2016-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H58 Co3 N12 O16, 2(H2 O)'
_chemical_formula_sum            'C86 H62 Co3 N12 O18'
_chemical_formula_weight         1728.26
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8519(4)
_cell_length_b                   12.0078(4)
_cell_length_c                   16.0618(6)
_cell_angle_alpha                72.122(2)
_cell_angle_beta                 88.959(2)
_cell_angle_gamma                71.729(2)
_cell_volume                     1884.41(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0599 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             887
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19575
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.494
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         1.883
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6249
_reflns_number_total             6892
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.055
_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)+(0.0610P)²+0.9180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C32(H32), C34(H34),
 C36(H36), C38(H38), C39(H39), C41(H41), C42(H42)
;
_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 0.78473(2) 0.24484(2) 0.58643(2) 0.01326(9) Uani 1 1 d . . . . .
Co2 Co 0.0000 0.0000 0.5000 0.01350(10) Uani 1 2 d S T P . .
O1 O 0.58843(12) 0.27417(13) 0.57447(9) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.55208(13) 0.17296(15) 0.48682(9) 0.0287(3) Uani 1 1 d . . . . .
O3 O -0.01933(12) 0.20535(14) 0.61441(9) 0.0232(3) Uani 1 1 d . . . . .
O4 O 0.09046(12) 0.11993(13) 0.51821(8) 0.0197(3) Uani 1 1 d . . . . .
O5 O 0.24423(17) 0.1123(2) 0.88475(10) 0.0443(5) Uani 1 1 d . . . . .
O6 O 0.27385(14) 0.01644(13) 1.30048(9) 0.0245(3) Uani 1 1 d . . . . .
O7 O 0.20362(15) -0.13159(14) 1.28331(9) 0.0262(3) Uani 1 1 d . . . . .
O8 O 0.81166(12) 0.07937(12) 0.54696(8) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.78300(15) 0.36039(16) 0.45761(10) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.71397(16) 0.47831(16) 0.32166(11) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.14826(16) 0.80305(16) -0.23364(10) 0.0226(4) Uani 1 1 d . . . . .
N4 N 0.06379(15) 0.88317(15) -0.37090(10) 0.0189(3) Uani 1 1 d . . . . .
N5 N 0.76366(15) 0.39439(15) 0.63417(11) 0.0202(3) Uani 1 1 d . . . . .
N6 N 0.81062(16) 0.48067(16) 0.72673(11) 0.0222(4) Uani 1 1 d . . . . .
C1 C 0.69266(19) 0.39468(19) 0.39296(12) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.6213 0.3641 0.3963 0.027 Uiso 1 1 calc R . . . .
C2 C 0.8663(2) 0.4264(2) 0.42608(14) 0.0270(5) Uani 1 1 d . . . . .
H2 H 0.9415 0.4212 0.4583 0.032 Uiso 1 1 calc R . . . .
C3 C 0.8255(2) 0.4995(2) 0.34270(14) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.8655 0.5544 0.3059 0.037 Uiso 1 1 calc R . . . .
C4 C 0.63410(19) 0.53530(19) 0.24014(13) 0.0225(4) Uani 1 1 d . . . . .
C5 C 0.5038(2) 0.6021(2) 0.23935(13) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.4678 0.6108 0.2922 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4272(2) 0.6557(2) 0.16044(14) 0.0276(5) Uani 1 1 d . . . . .
H6 H 0.3385 0.7029 0.1595 0.033 Uiso 1 1 calc R . . . .
C7 C 0.47733(19) 0.6419(2) 0.08216(13) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.6086(2) 0.5756(2) 0.08498(13) 0.0260(4) Uani 1 1 d . . . . .
H8 H 0.6451 0.5660 0.0324 0.031 Uiso 1 1 calc R . . . .
C9 C 0.6872(2) 0.5234(2) 0.16331(13) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.7771 0.4797 0.1641 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3916(2) 0.6925(2) -0.00114(13) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.2599(2) 0.7019(2) 0.00111(14) 0.0320(5) Uani 1 1 d . . . . .
H11 H 0.2250 0.6797 0.0562 0.038 Uiso 1 1 calc R . . . .
C12 C 0.1796(2) 0.7428(2) -0.07557(14) 0.0311(5) Uani 1 1 d . . . . .
H12 H 0.0898 0.7509 -0.0730 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2304(2) 0.7719(2) -0.15597(13) 0.0248(4) Uani 1 1 d . . . . .
C14 C 0.3596(2) 0.7661(2) -0.16017(13) 0.0283(5) Uani 1 1 d . . . . .
H14 H 0.3940 0.7885 -0.2154 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4382(2) 0.7273(2) -0.08322(14) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.5266 0.7244 -0.0864 0.034 Uiso 1 1 calc R . . . .
C16 C 0.15465(19) 0.87712(19) -0.31482(13) 0.0220(4) Uani 1 1 d . . . . .
H16 H 0.2167 0.9195 -0.3297 0.026 Uiso 1 1 calc R . . . .
C17 C 0.0467(2) 0.7587(2) -0.23941(14) 0.0273(5) Uani 1 1 d . . . . .
H17 H 0.0179 0.7041 -0.1931 0.033 Uiso 1 1 calc R . . . .
C18 C -0.00344(19) 0.8084(2) -0.32367(13) 0.0238(4) Uani 1 1 d . . . . .
H18 H -0.0746 0.7938 -0.3470 0.029 Uiso 1 1 calc R . . . .
C19 C 0.83009(19) 0.37480(19) 0.70731(13) 0.0218(4) Uani 1 1 d . . . . .
H19 H 0.8852 0.2959 0.7425 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6972(2) 0.5195(2) 0.60431(14) 0.0293(5) Uani 1 1 d . . . . .
H20 H 0.6408 0.5610 0.5519 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7237(2) 0.5746(2) 0.66015(15) 0.0325(5) Uani 1 1 d . . . . .
H21 H 0.6900 0.6598 0.6551 0.039 Uiso 1 1 calc R . . . .
C22 C 0.86588(19) 0.48973(19) 0.80310(13) 0.0212(4) Uani 1 1 d . . . . .
C23 C 0.8087(2) 0.5879(2) 0.83366(14) 0.0283(5) Uani 1 1 d . . . . .
H23 H 0.7335 0.6528 0.8023 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8615(2) 0.5913(2) 0.91043(14) 0.0277(5) Uani 1 1 d . . . . .
H24 H 0.8211 0.6593 0.9309 0.033 Uiso 1 1 calc R . . . .
C25 C 0.97186(18) 0.49826(19) 0.95872(13) 0.0207(4) Uani 1 1 d . . . . .
C26 C 1.0289(2) 0.4014(2) 0.92504(14) 0.0263(5) Uani 1 1 d . . . . .
H26 H 1.1050 0.3370 0.9556 0.032 Uiso 1 1 calc R . . . .
C27 C 0.9777(2) 0.3966(2) 0.84838(14) 0.0270(5) Uani 1 1 d . . . . .
H27 H 1.0189 0.3299 0.8268 0.032 Uiso 1 1 calc R . . . .
C28 C 0.52725(17) 0.21347(18) 0.55014(12) 0.0191(4) Uani 1 1 d . . . . .
C29 C 0.41704(17) 0.19203(18) 0.60412(12) 0.0175(4) Uani 1 1 d . . . . .
C30 C 0.30800(17) 0.18024(17) 0.56783(12) 0.0172(4) Uani 1 1 d . . . . .
H30 H 0.3040 0.1803 0.5088 0.021 Uiso 1 1 calc R . . . .
C31 C 0.20510(17) 0.16842(17) 0.61888(12) 0.0158(4) Uani 1 1 d . . . . .
C32 C 0.21418(17) 0.16036(18) 0.70707(12) 0.0185(4) Uani 1 1 d . . . . .
H32 H 0.1436 0.1519 0.7415 0.022 Uiso 1 1 calc R . . . .
C33 C 0.32615(18) 0.16464(19) 0.74484(12) 0.0193(4) Uani 1 1 d . . . . .
C34 C 0.42517(17) 0.18339(18) 0.69207(12) 0.0183(4) Uani 1 1 d . . . . .
H34 H 0.5002 0.1905 0.7167 0.022 Uiso 1 1 calc R . . . .
C35 C 0.08221(17) 0.16429(17) 0.58032(12) 0.0157(4) Uani 1 1 d . . . . .
C36 C 0.3420(2) 0.1524(2) 0.84090(13) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.4086 0.1695 0.8673 0.034 Uiso 1 1 calc R . . . .
C37 C 0.2492(2) 0.0811(2) 0.97417(13) 0.0266(5) Uani 1 1 d . . . . .
C38 C 0.3298(2) 0.1081(2) 1.02568(13) 0.0245(4) Uani 1 1 d . . . . .
H38 H 0.3890 0.1498 0.9996 0.029 Uiso 1 1 calc R . . . .
C39 C 0.3225(2) 0.07300(19) 1.11658(13) 0.0237(4) Uani 1 1 d . . . . .
H39 H 0.3751 0.0940 1.1519 0.028 Uiso 1 1 calc R . . . .
C40 C 0.24078(19) 0.00879(19) 1.15598(12) 0.0215(4) Uani 1 1 d . . . . .
C41 C 0.1617(2) -0.0184(3) 1.10310(15) 0.0381(6) Uani 1 1 d . . . . .
H41 H 0.1051 -0.0631 1.1293 0.046 Uiso 1 1 calc R . . . .
C42 C 0.1646(3) 0.0188(3) 1.01326(15) 0.0436(7) Uani 1 1 d . . . . .
H42 H 0.1083 0.0016 0.9779 0.052 Uiso 1 1 calc R . . . .
C43 C 0.23910(18) -0.03798(18) 1.25439(12) 0.0198(4) Uani 1 1 d . . . . .
O9 O 0.4426(2) 0.15440(18) 1.32545(13) 0.0505(5) Uani 1 1 d . . . . .
H9A H 0.3978 0.1082 1.3241 0.076 Uiso 1 1 d G . . . .
H9B H 0.4810 0.1312 1.3765 0.076 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 O1 2.0499(12) . ?
Co1 O3 2.0542(12) 1_655 ?
Co1 O7 2.0970(14) 2_657 ?
Co1 O8 2.1996(13) . ?
Co1 N1 2.1046(16) . ?
Co1 N5 2.1087(16) . ?
Co2 O4 2.0685(13) . ?
Co2 O4 2.0684(13) 2_556 ?
Co2 O8 2.1951(12) 1_455 ?
Co2 O8 2.1951(12) 2_656 ?
Co2 N4 2.0986(16) 1_546 ?
Co2 N4 2.0986(16) 2_565 ?
O1 C28 1.270(2) . ?
O2 C28 1.247(2) . ?
O3 Co1 2.0542(12) 1_455 ?
O3 C35 1.249(2) . ?
O4 C35 1.257(2) . ?
O5 C36 1.392(3) . ?
O5 C37 1.366(2) . ?
O6 C43 1.257(2) . ?
O7 Co1 2.0970(14) 2_657 ?
O7 C43 1.254(3) . ?
O8 Co2 2.1951(12) 1_655 ?
N1 C1 1.315(2) . ?
N1 C2 1.374(3) . ?
N2 C1 1.343(3) . ?
N2 C3 1.380(3) . ?
N2 C4 1.433(2) . ?
N3 C13 1.427(2) . ?
N3 C16 1.349(3) . ?
N3 C17 1.381(3) . ?
N4 Co2 2.0987(16) 1_564 ?
N4 C16 1.318(2) . ?
N4 C18 1.374(3) . ?
N5 C19 1.308(2) . ?
N5 C20 1.378(3) . ?
N6 C19 1.353(3) . ?
N6 C21 1.391(3) . ?
N6 C22 1.423(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.348(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C9 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(3) . ?
C7 C8 1.391(3) . ?
C7 C10 1.489(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(3) . ?
C10 C15 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.346(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.348(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 C27 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C25 1.488(4) 2_767 ?
C25 C26 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.506(3) . ?
C29 C30 1.393(2) . ?
C29 C34 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 C32 1.393(3) . ?
C31 C35 1.502(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(2) . ?
C33 C34 1.388(3) . ?
C33 C36 1.512(3) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 C42 1.386(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(3) . ?
C40 C41 1.392(3) . ?
C40 C43 1.508(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(3) . ?
C42 H42 0.9500 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8502 . ?

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 O3 173.04(6) . 1_655 ?
O1 Co1 O7 90.04(6) . 2_657 ?
O1 Co1 O8 87.06(5) . . ?
O1 Co1 N1 93.03(6) . . ?
O1 Co1 N5 94.04(6) . . ?
O3 Co1 O7 83.09(6) 1_655 2_657 ?
O3 Co1 O8 93.72(5) 1_655 . ?
O3 Co1 N1 93.81(6) 1_655 . ?
O3 Co1 N5 84.68(6) 1_655 . ?
O7 Co1 O8 87.43(5) 2_657 . ?
O7 Co1 N1 176.64(6) 2_657 . ?
O7 Co1 N5 88.34(6) 2_657 . ?
N1 Co1 O8 94.09(6) . . ?
N1 Co1 N5 90.08(6) . . ?
N5 Co1 O8 175.62(6) . . ?
O4 Co2 O4 180.0 2_556 . ?
O4 Co2 O8 82.14(5) . 2_656 ?
O4 Co2 O8 82.14(5) 2_556 1_455 ?
O4 Co2 O8 97.86(5) . 1_455 ?
O4 Co2 O8 97.86(5) 2_556 2_656 ?
O4 Co2 N4 90.29(6) 2_556 2_565 ?
O4 Co2 N4 89.71(6) 2_556 1_546 ?
O4 Co2 N4 90.29(6) . 1_546 ?
O4 Co2 N4 89.71(6) . 2_565 ?
O8 Co2 O8 180.0 1_455 2_656 ?
N4 Co2 O8 91.64(6) 2_565 1_455 ?
N4 Co2 O8 88.36(6) 2_565 2_656 ?
N4 Co2 O8 88.36(6) 1_546 1_455 ?
N4 Co2 O8 91.64(6) 1_546 2_656 ?
N4 Co2 N4 180.0 2_565 1_546 ?
C28 O1 Co1 129.75(12) . . ?
C35 O3 Co1 135.75(12) . 1_455 ?
C35 O4 Co2 128.00(12) . . ?
C37 O5 C36 119.29(16) . . ?
C43 O7 Co1 128.65(12) . 2_657 ?
Co2 O8 Co1 117.46(6) 1_655 . ?
C1 N1 Co1 126.40(14) . . ?
C1 N1 C2 105.58(16) . . ?
C2 N1 Co1 127.65(12) . . ?
C1 N2 C3 106.91(16) . . ?
C1 N2 C4 126.01(17) . . ?
C3 N2 C4 127.07(18) . . ?
C16 N3 C13 128.08(17) . . ?
C16 N3 C17 106.66(16) . . ?
C17 N3 C13 125.25(17) . . ?
C16 N4 Co2 131.08(14) . 1_564 ?
C16 N4 C18 105.90(16) . . ?
C18 N4 Co2 122.23(12) . 1_564 ?
C19 N5 Co1 118.92(13) . . ?
C19 N5 C20 105.76(16) . . ?
C20 N5 Co1 135.23(13) . . ?
C19 N6 C21 106.63(16) . . ?
C19 N6 C22 125.34(17) . . ?
C21 N6 C22 127.98(17) . . ?
N1 C1 N2 111.53(17) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
N1 C2 H2 125.0 . . ?
C3 C2 N1 110.00(17) . . ?
C3 C2 H2 125.0 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 105.98(19) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N2 119.48(18) . . ?
C9 C4 N2 119.86(18) . . ?
C9 C4 C5 120.66(18) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.03(19) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(2) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C10 120.94(19) . . ?
C8 C7 C6 118.02(18) . . ?
C8 C7 C10 121.00(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.07(19) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 119.63(19) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C7 119.95(19) . . ?
C15 C10 C7 122.50(18) . . ?
C15 C10 C11 117.50(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 N3 118.58(18) . . ?
C12 C13 C14 120.28(18) . . ?
C14 C13 N3 121.09(19) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 121.94(19) . . ?
C14 C15 H15 119.0 . . ?
N3 C16 H16 124.4 . . ?
N4 C16 N3 111.26(18) . . ?
N4 C16 H16 124.4 . . ?
N3 C17 H17 126.8 . . ?
C18 C17 N3 106.40(19) . . ?
C18 C17 H17 126.8 . . ?
N4 C18 H18 125.1 . . ?
C17 C18 N4 109.78(17) . . ?
C17 C18 H18 125.1 . . ?
N5 C19 N6 111.68(18) . . ?
N5 C19 H19 124.2 . . ?
N6 C19 H19 124.2 . . ?
N5 C20 H20 124.9 . . ?
C21 C20 N5 110.30(18) . . ?
C21 C20 H20 124.9 . . ?
N6 C21 H21 127.2 . . ?
C20 C21 N6 105.64(19) . . ?
C20 C21 H21 127.2 . . ?
C23 C22 N6 120.98(18) . . ?
C23 C22 C27 119.74(18) . . ?
C27 C22 N6 119.27(18) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.31(19) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C25 122.3(2) . 2_767 ?
C24 C25 C26 116.60(18) . . ?
C26 C25 C25 121.1(2) . 2_767 ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.89(19) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.81(19) . . ?
C26 C27 H27 120.1 . . ?
O1 C28 C29 114.89(16) . . ?
O2 C28 O1 125.03(18) . . ?
O2 C28 C29 120.07(17) . . ?
C30 C29 C28 121.55(16) . . ?
C34 C29 C28 118.90(16) . . ?
C34 C29 C30 119.55(17) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.36(17) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.43(16) . . ?
C30 C31 C35 120.89(16) . . ?
C32 C31 C35 118.67(16) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.25(17) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C36 122.11(17) . . ?
C34 C33 C32 118.76(17) . . ?
C34 C33 C36 119.11(16) . . ?
C29 C34 C33 121.44(16) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
O3 C35 O4 126.29(16) . . ?
O3 C35 C31 115.72(16) . . ?
O4 C35 C31 117.99(16) . . ?
O5 C36 C33 109.72(16) . . ?
O5 C36 H36 125.1 . . ?
C33 C36 H36 125.1 . . ?
O5 C37 C38 125.1(2) . . ?
O5 C37 C42 115.05(18) . . ?
C42 C37 C38 119.85(19) . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 118.95(19) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.50(18) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 118.55(19) . . ?
C39 C40 C43 122.08(17) . . ?
C41 C40 C43 119.30(19) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.3(2) . . ?
C41 C42 H42 119.8 . . ?
O6 C43 C40 119.26(18) . . ?
O7 C43 O6 125.37(18) . . ?
O7 C43 C40 115.37(17) . . ?
H9A O9 H9B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C28 O2 -43.0(3) . . . . ?
Co1 O1 C28 C29 137.20(14) . . . . ?
Co1 O3 C35 O4 -9.0(3) 1_455 . . . ?
Co1 O3 C35 C31 171.49(13) 1_455 . . . ?
Co1 O7 C43 O6 -10.1(3) 2_657 . . . ?
Co1 O7 C43 C40 168.90(12) 2_657 . . . ?
Co1 N1 C1 N2 173.83(13) . . . . ?
Co1 N1 C2 C3 -173.49(16) . . . . ?
Co1 N5 C19 N6 177.05(13) . . . . ?
Co1 N5 C20 C21 -176.73(16) . . . . ?
Co2 O4 C35 O3 -42.6(3) . . . . ?
Co2 O4 C35 C31 136.89(14) . . . . ?
Co2 N4 C16 N3 169.08(13) 1_564 . . . ?
Co2 N4 C18 C17 -170.30(14) 1_564 . . . ?
O1 C28 C29 C30 150.45(18) . . . . ?
O1 C28 C29 C34 -29.8(3) . . . . ?
O2 C28 C29 C30 -29.3(3) . . . . ?
O2 C28 C29 C34 150.41(19) . . . . ?
O5 C37 C38 C39 178.5(2) . . . . ?
O5 C37 C42 C41 179.4(3) . . . . ?
N1 C2 C3 N2 -0.1(3) . . . . ?
N2 C4 C5 C6 -179.4(2) . . . . ?
N2 C4 C9 C8 178.11(19) . . . . ?
N3 C13 C14 C15 -175.6(2) . . . . ?
N3 C17 C18 N4 -0.3(2) . . . . ?
N5 C20 C21 N6 0.5(3) . . . . ?
N6 C22 C23 C24 177.1(2) . . . . ?
N6 C22 C27 C26 -177.0(2) . . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C1 N2 C4 C5 58.3(3) . . . . ?
C1 N2 C4 C9 -121.7(2) . . . . ?
C2 N1 C1 N2 0.4(2) . . . . ?
C3 N2 C1 N1 -0.5(3) . . . . ?
C3 N2 C4 C5 -120.7(2) . . . . ?
C3 N2 C4 C9 59.3(3) . . . . ?
C4 N2 C1 N1 -179.62(18) . . . . ?
C4 N2 C3 C2 179.5(2) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C5 C4 C9 C8 -1.9(3) . . . . ?
C5 C6 C7 C8 -2.1(3) . . . . ?
C5 C6 C7 C10 175.6(2) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C10 C11 -29.7(3) . . . . ?
C6 C7 C10 C15 152.9(2) . . . . ?
C7 C8 C9 C4 1.2(3) . . . . ?
C7 C10 C11 C12 -176.8(2) . . . . ?
C7 C10 C15 C14 175.4(2) . . . . ?
C8 C7 C10 C11 147.9(2) . . . . ?
C8 C7 C10 C15 -29.5(3) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
C10 C7 C8 C9 -176.9(2) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C11 C10 C15 C14 -2.0(3) . . . . ?
C11 C12 C13 N3 174.4(2) . . . . ?
C11 C12 C13 C14 -3.2(4) . . . . ?
C12 C13 C14 C15 2.0(3) . . . . ?
C13 N3 C16 N4 179.05(19) . . . . ?
C13 N3 C17 C18 -178.74(19) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C15 C10 C11 C12 0.8(4) . . . . ?
C16 N3 C13 C12 151.8(2) . . . . ?
C16 N3 C13 C14 -30.5(3) . . . . ?
C16 N3 C17 C18 -0.1(2) . . . . ?
C16 N4 C18 C17 0.5(2) . . . . ?
C17 N3 C13 C12 -29.8(3) . . . . ?
C17 N3 C13 C14 147.8(2) . . . . ?
C17 N3 C16 N4 0.5(2) . . . . ?
C18 N4 C16 N3 -0.6(2) . . . . ?
C19 N5 C20 C21 -0.3(3) . . . . ?
C19 N6 C21 C20 -0.6(3) . . . . ?
C19 N6 C22 C23 -157.0(2) . . . . ?
C19 N6 C22 C27 21.7(3) . . . . ?
C20 N5 C19 N6 -0.1(2) . . . . ?
C21 N6 C19 N5 0.4(2) . . . . ?
C21 N6 C22 C23 20.2(3) . . . . ?
C21 N6 C22 C27 -161.2(2) . . . . ?
C22 N6 C19 N5 178.05(18) . . . . ?
C22 N6 C21 C20 -178.1(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C22 C27 C26 1.7(3) . . . . ?
C23 C24 C25 C25 -179.7(2) . . . 2_767 ?
C23 C24 C25 C26 1.1(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C25 C26 C27 179.9(2) 2_767 . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 C22 C23 C24 -1.5(3) . . . . ?
C28 C29 C30 C31 -175.93(17) . . . . ?
C28 C29 C34 C33 179.50(18) . . . . ?
C29 C30 C31 C32 -4.1(3) . . . . ?
C29 C30 C31 C35 175.76(17) . . . . ?
C30 C29 C34 C33 -0.8(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C30 C31 C35 O3 -150.73(18) . . . . ?
C30 C31 C35 O4 29.7(3) . . . . ?
C31 C32 C33 C34 3.3(3) . . . . ?
C31 C32 C33 C36 -178.14(19) . . . . ?
C32 C31 C35 O3 29.2(3) . . . . ?
C32 C31 C35 O4 -150.36(18) . . . . ?
C32 C33 C34 C29 -3.1(3) . . . . ?
C32 C33 C36 O5 12.1(3) . . . . ?
C34 C29 C30 C31 4.4(3) . . . . ?
C34 C33 C36 O5 -169.34(19) . . . . ?
C35 C31 C32 C33 -179.60(18) . . . . ?
C36 O5 C37 C38 13.3(4) . . . . ?
C36 O5 C37 C42 -167.2(2) . . . . ?
C36 C33 C34 C29 178.31(19) . . . . ?
C37 O5 C36 C33 172.3(2) . . . . ?
C37 C38 C39 C40 2.3(3) . . . . ?
C38 C37 C42 C41 -1.1(4) . . . . ?
C38 C39 C40 C41 -1.7(3) . . . . ?
C38 C39 C40 C43 175.34(19) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C39 C40 C43 O6 26.1(3) . . . . ?
C39 C40 C43 O7 -153.0(2) . . . . ?
C40 C41 C42 C37 1.8(4) . . . . ?
C41 C40 C43 O6 -156.9(2) . . . . ?
C41 C40 C43 O7 24.1(3) . . . . ?
C42 C37 C38 C39 -0.9(4) . . . . ?
C43 C40 C41 C42 -177.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_mo_zghy-2_0m
_database_code_depnum_ccdc_archive 'CCDC 1559878'
_audit_update_record             
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.22 svn.r3403 for OlexSys, GUI svn.r5332)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H80 Co3 N16 O20, 6(H2 O)'
_chemical_formula_sum            'C104 H92 Co3 N16 O26'
_chemical_formula_weight         2158.72
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5476(14)
_cell_length_b                   14.6312(19)
_cell_length_c                   15.3494(18)
_cell_angle_alpha                96.828(3)
_cell_angle_beta                 97.036(3)
_cell_angle_gamma                108.059(2)
_cell_volume                     2413.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3624
_cell_measurement_temperature    205
_cell_measurement_theta_max      23.839
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0639 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.8294. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1117
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18517
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.485
_diffrn_ambient_temperature      205
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6226
_reflns_number_total             8820
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         8820
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.017
_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)+(0.0790P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H10B-H10A
 0.85 with sigma of 0.02
 H10A-H10B
 1.46 with sigma of 0.02
 O10-H10B
 0.82 with sigma of 0.02
 H13B-H7
 2.2 with sigma of 0.02
3.a Free rotating group:
 O12(H12A,H12B), O13(H13A,H13B), O11(H11A,H11B)
3.b Rotating group:
 O10(H10A)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53)
3.e Tetrahedral OH refined with riding coordinates:
 O7(H7)
;
_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 1.0000 1.0000 0.0000 0.02134(16) Uani 1 2 d S T P . .
Co2 Co 0.44426(4) 0.22413(3) 0.57795(3) 0.02355(14) Uani 1 1 d . . . . .
O1 O 0.3491(2) 0.26684(16) 0.66012(17) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.4064(2) 0.40028(17) 0.59779(16) 0.0331(6) Uani 1 1 d . . . . .
O3 O 0.2628(2) 0.67126(15) 0.69230(16) 0.0322(6) Uani 1 1 d . . . . .
O4 O 0.5167(2) 1.13183(16) 0.71939(16) 0.0347(6) Uani 1 1 d . . . . .
O5 O 0.4184(2) 1.08533(15) 0.57927(16) 0.0297(5) Uani 1 1 d . . . . .
O6 O 0.0622(2) 0.24357(18) 0.88020(18) 0.0409(7) Uani 1 1 d . . . . .
O7 O -0.0702(2) 0.32235(19) 0.85145(18) 0.0441(7) Uani 1 1 d . . . . .
H7 H -0.1264 0.2691 0.8446 0.066 Uiso 1 1 calc DR . . . .
O8 O 0.2630(2) 0.49776(18) 0.07022(17) 0.0395(6) Uani 1 1 d . . . . .
O9 O 1.0562(2) 0.80962(18) 0.56761(17) 0.0427(7) Uani 1 1 d . . . . .
O10 O 0.9647(2) 1.13282(17) -0.00746(17) 0.0301(5) Uani 1 1 d D . . . .
H10A H 0.8928 1.1278 0.0069 0.045 Uiso 1 1 d DGR . . . .
N1 N 0.8041(2) 0.92263(19) -0.01780(18) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.9906(2) 1.01892(19) 0.13709(18) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.9774(3) 0.97715(19) 0.26956(18) 0.0253(6) Uani 1 1 d . . . . .
N4 N 0.6269(2) 0.8167(2) -0.00430(19) 0.0281(7) Uani 1 1 d . . . . .
N5 N 0.3212(2) 0.26154(19) 0.32060(18) 0.0258(6) Uani 1 1 d . . . . .
N6 N 0.7877(2) 0.43516(19) 0.60808(19) 0.0274(6) Uani 1 1 d . . . . .
N7 N 0.6232(2) 0.30821(19) 0.60219(18) 0.0258(6) Uani 1 1 d . . . . .
N8 N 0.3719(2) 0.21858(19) 0.44854(19) 0.0269(6) Uani 1 1 d . . . . .
C1 C 0.3492(3) 0.3526(2) 0.6505(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.2776(3) 0.3957(2) 0.7085(2) 0.0236(7) Uani 1 1 d . . . . .
C3 C 0.2878(3) 0.4930(2) 0.7137(2) 0.0237(7) Uani 1 1 d . . . . .
H3 H 0.3433 0.5328 0.6828 0.028 Uiso 1 1 calc R . . . .
C4 C 0.2179(3) 0.5330(2) 0.7634(2) 0.0238(7) Uani 1 1 d . . . . .
C5 C 0.1317(3) 0.4722(2) 0.8051(2) 0.0259(7) Uani 1 1 d . . . . .
H5 H 0.0795 0.4973 0.8356 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1215(3) 0.3740(2) 0.8022(2) 0.0238(7) Uani 1 1 d . . . . .
C7 C 0.1966(3) 0.3375(2) 0.7555(2) 0.0221(7) Uani 1 1 d . . . . .
H7A H 0.1931 0.2725 0.7554 0.027 Uiso 1 1 calc R . . . .
C8 C 0.0314(3) 0.3081(2) 0.8489(2) 0.0282(8) Uani 1 1 d . . . . .
C9 C 0.2399(3) 0.6409(2) 0.7753(2) 0.0285(8) Uani 1 1 d . . . . .
H9A H 0.1673 0.6550 0.7922 0.034 Uiso 1 1 calc R . . . .
H9B H 0.3112 0.6755 0.8221 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3104(3) 0.7695(2) 0.6900(2) 0.0250(7) Uani 1 1 d . . . . .
C11 C 0.3371(3) 0.8425(2) 0.7627(2) 0.0269(8) Uani 1 1 d . . . . .
H11 H 0.3215 0.8274 0.8189 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3872(3) 0.9382(2) 0.7510(2) 0.0288(8) Uani 1 1 d . . . . .
H12 H 0.4085 0.9881 0.8007 0.035 Uiso 1 1 calc R . . . .
C13 C 0.4071(3) 0.9631(2) 0.6687(2) 0.0236(7) Uani 1 1 d . . . . .
C14 C 0.3776(3) 0.8883(2) 0.5962(2) 0.0288(8) Uani 1 1 d . . . . .
H14 H 0.3894 0.9035 0.5394 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3315(3) 0.7925(2) 0.6071(2) 0.0334(8) Uani 1 1 d . . . . .
H15 H 0.3142 0.7424 0.5581 0.040 Uiso 1 1 calc R . . . .
C16 C 0.4523(3) 1.0672(2) 0.6565(2) 0.0257(7) Uani 1 1 d . . . . .
C17 C 0.7201(3) 0.2980(2) 0.6573(2) 0.0316(8) Uani 1 1 d . . . . .
H17 H 0.7162 0.2451 0.6875 0.038 Uiso 1 1 calc R . . . .
C18 C 0.8217(3) 0.3761(3) 0.6611(3) 0.0369(9) Uani 1 1 d . . . . .
H18 H 0.9006 0.3876 0.6939 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6676(3) 0.3918(2) 0.5743(2) 0.0258(7) Uani 1 1 d . . . . .
H19 H 0.6211 0.4177 0.5357 0.031 Uiso 1 1 calc R . . . .
C20 C 0.8613(3) 0.5302(2) 0.5959(2) 0.0266(8) Uani 1 1 d . . . . .
C21 C 0.9205(3) 0.5993(2) 0.6695(2) 0.0291(8) Uani 1 1 d . . . . .
H21 H 0.9175 0.5835 0.7269 0.035 Uiso 1 1 calc R . . . .
C22 C 0.9853(3) 0.6933(3) 0.6578(2) 0.0319(8) Uani 1 1 d . . . . .
H22 H 1.0266 0.7418 0.7075 0.038 Uiso 1 1 calc R . . . .
C23 C 0.9884(3) 0.7150(2) 0.5728(2) 0.0306(8) Uani 1 1 d . . . . .
C24 C 0.9298(3) 0.6447(3) 0.4991(3) 0.0388(9) Uani 1 1 d . . . . .
H24 H 0.9331 0.6601 0.4415 0.047 Uiso 1 1 calc R . . . .
C25 C 0.8659(3) 0.5512(3) 0.5109(3) 0.0370(9) Uani 1 1 d . . . . .
H25 H 0.8260 0.5023 0.4614 0.044 Uiso 1 1 calc R . . . .
C26 C 1.0302(3) 0.8452(2) 0.4895(2) 0.0329(9) Uani 1 1 d . . . . .
C27 C 0.9255(3) 0.8689(3) 0.4722(3) 0.0381(9) Uani 1 1 d . . . . .
H27 H 0.8666 0.8564 0.5104 0.046 Uiso 1 1 calc R . . . .
C28 C 0.9061(3) 0.9110(3) 0.3990(2) 0.0331(8) Uani 1 1 d . . . . .
H28 H 0.8330 0.9259 0.3859 0.040 Uiso 1 1 calc R . . . .
C29 C 0.9951(3) 0.9314(2) 0.3444(2) 0.0258(7) Uani 1 1 d . . . . .
C30 C 1.0993(4) 0.9062(3) 0.3622(2) 0.0362(9) Uani 1 1 d . . . . .
H30 H 1.1587 0.9190 0.3246 0.043 Uiso 1 1 calc R . . . .
C31 C 1.1178(4) 0.8622(3) 0.4348(3) 0.0387(9) Uani 1 1 d . . . . .
H31 H 1.1888 0.8442 0.4467 0.046 Uiso 1 1 calc R . . . .
C32 C 1.0287(3) 0.9721(2) 0.1960(2) 0.0264(7) Uani 1 1 d . . . . .
H32 H 1.0854 0.9389 0.1877 0.032 Uiso 1 1 calc R . . . .
C33 C 0.9101(3) 1.0572(3) 0.1755(2) 0.0326(8) Uani 1 1 d . . . . .
H33 H 0.8676 1.0948 0.1487 0.039 Uiso 1 1 calc R . . . .
C34 C 0.9014(3) 1.0328(3) 0.2565(2) 0.0357(9) Uani 1 1 d . . . . .
H34 H 0.8532 1.0501 0.2965 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3572(3) 0.2903(2) 0.4092(2) 0.0270(8) Uani 1 1 d . . . . .
H35 H 0.3703 0.3535 0.4390 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3419(3) 0.1397(2) 0.3817(2) 0.0339(8) Uani 1 1 d . . . . .
H36 H 0.3427 0.0773 0.3899 0.041 Uiso 1 1 calc R . . . .
C37 C 0.3111(4) 0.1649(2) 0.3026(3) 0.0361(9) Uani 1 1 d . . . . .
H37 H 0.2876 0.1246 0.2466 0.043 Uiso 1 1 calc R . . . .
C38 C 0.3055(3) 0.3232(2) 0.2565(2) 0.0249(7) Uani 1 1 d . . . . .
C39 C 0.2167(3) 0.2871(2) 0.1805(2) 0.0295(8) Uani 1 1 d . . . . .
H39 H 0.1653 0.2216 0.1701 0.035 Uiso 1 1 calc R . . . .
C40 C 0.2039(3) 0.3473(2) 0.1203(2) 0.0311(8) Uani 1 1 d . . . . .
H40 H 0.1429 0.3233 0.0690 0.037 Uiso 1 1 calc R . . . .
C41 C 0.2822(3) 0.4445(2) 0.1356(2) 0.0288(8) Uani 1 1 d . . . . .
C42 C 0.3692(3) 0.4798(2) 0.2120(2) 0.0291(8) Uani 1 1 d . . . . .
H42 H 0.4209 0.5452 0.2228 0.035 Uiso 1 1 calc R . . . .
C43 C 0.3806(3) 0.4194(2) 0.2727(2) 0.0279(8) Uani 1 1 d . . . . .
H43 H 0.4396 0.4439 0.3251 0.034 Uiso 1 1 calc R . . . .
C44 C 0.3607(3) 0.5776(2) 0.0577(2) 0.0309(8) Uani 1 1 d . . . . .
C45 C 0.4027(4) 0.6637(3) 0.1158(3) 0.0403(10) Uani 1 1 d . . . . .
H45 H 0.3705 0.6695 0.1688 0.048 Uiso 1 1 calc R . . . .
C46 C 0.4928(4) 0.7421(3) 0.0961(3) 0.0389(9) Uani 1 1 d . . . . .
H46 H 0.5236 0.8011 0.1364 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5372(3) 0.7339(2) 0.0182(2) 0.0265(8) Uani 1 1 d . . . . .
C48 C 0.4946(3) 0.6480(3) -0.0404(2) 0.0321(8) Uani 1 1 d . . . . .
H48 H 0.5257 0.6431 -0.0939 0.039 Uiso 1 1 calc R . . . .
C50 C 0.4055(3) 0.5681(2) -0.0210(2) 0.0324(8) Uani 1 1 d . . . . .
H50 H 0.3762 0.5086 -0.0608 0.039 Uiso 1 1 calc R . . . .
C51 C 0.6006(4) 0.8789(3) -0.0577(3) 0.0503(12) Uani 1 1 d . . . . .
H51 H 0.5217 0.8769 -0.0839 0.060 Uiso 1 1 calc R . . . .
C52 C 0.7098(3) 0.9435(3) -0.0654(3) 0.0385(9) Uani 1 1 d . . . . .
H52 H 0.7196 0.9948 -0.0983 0.046 Uiso 1 1 calc R . . . .
C53 C 0.7499(3) 0.8461(2) 0.0174(2) 0.0265(7) Uani 1 1 d . . . . .
H53 H 0.7929 0.8156 0.0537 0.032 Uiso 1 1 calc R . . . .
O12 O 0.2651(3) 0.8586(2) 0.1633(2) 0.0495(7) Uani 1 1 d . . . . .
H12A H 0.3347 0.8484 0.1724 0.074 Uiso 1 1 d G . . . .
H12B H 0.2480 0.8796 0.2132 0.074 Uiso 1 1 d G . . . .
O13 O -0.0966(4) 0.3872(3) 1.0172(2) 0.0756(10) Uani 1 1 d . . . . .
H13A H -0.0507 0.3743 1.0592 0.113 Uiso 1 1 d G . . . .
H13B H -0.0734 0.3746 0.9673 0.113 Uiso 1 1 d DG . . . .
O11 O 0.7623(3) 0.1944(3) 0.0315(2) 0.0638(9) Uani 1 1 d . . . . .
H11A H 0.7297 0.1672 -0.0225 0.096 Uiso 1 1 d G . . . .
H11B H 0.8011 0.2553 0.0329 0.096 Uiso 1 1 d G . . . .
H10B H 0.958(4) 1.174(4) -0.036(4) 0.17(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O10 2.118(2) . ?
Co1 O10 2.118(2) 2_775 ?
Co1 N1 2.159(3) . ?
Co1 N1 2.159(3) 2_775 ?
Co1 N2 2.110(3) 2_775 ?
Co1 N2 2.110(3) . ?
Co2 O1 1.941(2) . ?
Co2 O5 1.962(2) 1_545 ?
Co2 N7 2.012(3) . ?
Co2 N8 2.041(3) . ?
O1 C1 1.280(4) . ?
O2 C1 1.247(4) . ?
O3 C9 1.426(4) . ?
O3 C10 1.377(4) . ?
O4 C16 1.245(4) . ?
O5 Co2 1.962(2) 1_565 ?
O5 C16 1.286(4) . ?
O6 C8 1.234(4) . ?
O7 H7 0.8300 . ?
O7 C8 1.259(4) . ?
O8 C41 1.379(4) . ?
O8 C44 1.402(4) . ?
O9 C23 1.380(4) . ?
O9 C26 1.399(4) . ?
O10 H10A 0.8686 . ?
O10 H10B 0.80(2) . ?
N1 C52 1.370(4) . ?
N1 C53 1.315(4) . ?
N2 C32 1.310(4) . ?
N2 C33 1.380(4) . ?
N3 C29 1.421(4) . ?
N3 C32 1.343(4) . ?
N3 C34 1.383(4) . ?
N4 C47 1.438(4) . ?
N4 C51 1.371(5) . ?
N4 C53 1.337(4) . ?
N5 C35 1.348(4) . ?
N5 C37 1.373(4) . ?
N5 C38 1.443(4) . ?
N6 C18 1.365(4) . ?
N6 C19 1.340(4) . ?
N6 C20 1.436(4) . ?
N7 C17 1.376(4) . ?
N7 C19 1.316(4) . ?
N8 C35 1.315(4) . ?
N8 C36 1.374(4) . ?
C1 C2 1.498(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.391(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.383(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.503(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.399(4) . ?
C6 C7 1.379(4) . ?
C6 C8 1.500(4) . ?
C7 H7A 0.9400 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.382(4) . ?
C10 C15 1.385(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.382(5) . ?
C13 C14 1.393(4) . ?
C13 C16 1.492(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.350(5) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.370(5) . ?
C20 C25 1.378(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9400 . ?
C22 C23 1.381(5) . ?
C23 C24 1.379(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9400 . ?
C26 C27 1.362(5) . ?
C26 C31 1.375(5) . ?
C27 H27 0.9400 . ?
C27 C28 1.371(5) . ?
C28 H28 0.9400 . ?
C28 C29 1.389(5) . ?
C29 C30 1.370(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.378(5) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C33 C34 1.342(5) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C36 C37 1.348(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.384(5) . ?
C38 C43 1.380(4) . ?
C39 H39 0.9400 . ?
C39 C40 1.376(5) . ?
C40 H40 0.9400 . ?
C40 C41 1.403(5) . ?
C41 C42 1.377(5) . ?
C42 H42 0.9400 . ?
C42 C43 1.380(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.366(5) . ?
C44 C50 1.380(5) . ?
C45 H45 0.9400 . ?
C45 C46 1.382(5) . ?
C46 H46 0.9400 . ?
C46 C47 1.364(5) . ?
C47 C48 1.367(5) . ?
C48 H48 0.9400 . ?
C48 C50 1.388(5) . ?
C50 H50 0.9400 . ?
C51 H51 0.9400 . ?
C51 C52 1.349(5) . ?
C52 H52 0.9400 . ?
C53 H53 0.9400 . ?
O12 H12A 0.8601 . ?
O12 H12B 0.8599 . ?
O13 H13A 0.8600 . ?
O13 H13B 0.8601 . ?
O11 H11A 0.8599 . ?
O11 H11B 0.8600 . ?

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
O10 Co1 O10 180.00(13) 2_775 . ?
O10 Co1 N1 90.31(9) . . ?
O10 Co1 N1 90.31(9) 2_775 2_775 ?
O10 Co1 N1 89.69(9) . 2_775 ?
O10 Co1 N1 89.69(9) 2_775 . ?
N1 Co1 N1 180.0 2_775 . ?
N2 Co1 O10 90.80(10) 2_775 . ?
N2 Co1 O10 89.20(10) 2_775 2_775 ?
N2 Co1 O10 89.20(10) . . ?
N2 Co1 O10 90.80(10) . 2_775 ?
N2 Co1 N1 94.84(10) 2_775 . ?
N2 Co1 N1 85.16(10) . . ?
N2 Co1 N1 85.16(10) 2_775 2_775 ?
N2 Co1 N1 94.84(10) . 2_775 ?
N2 Co1 N2 180.0 . 2_775 ?
O1 Co2 O5 108.33(10) . 1_545 ?
O1 Co2 N7 112.52(10) . . ?
O1 Co2 N8 111.96(11) . . ?
O5 Co2 N7 113.88(10) 1_545 . ?
O5 Co2 N8 100.21(10) 1_545 . ?
N7 Co2 N8 109.35(11) . . ?
C1 O1 Co2 109.4(2) . . ?
C10 O3 C9 118.7(3) . . ?
C16 O5 Co2 113.3(2) . 1_565 ?
C8 O7 H7 109.5 . . ?
C41 O8 C44 119.5(3) . . ?
C23 O9 C26 117.7(3) . . ?
Co1 O10 H10A 109.3 . . ?
Co1 O10 H10B 149(5) . . ?
H10A O10 H10B 89.0 . . ?
C52 N1 Co1 128.0(2) . . ?
C53 N1 Co1 126.7(2) . . ?
C53 N1 C52 105.3(3) . . ?
C32 N2 Co1 126.5(2) . . ?
C32 N2 C33 105.3(3) . . ?
C33 N2 Co1 125.3(2) . . ?
C32 N3 C29 126.4(3) . . ?
C32 N3 C34 106.4(3) . . ?
C34 N3 C29 127.1(3) . . ?
C51 N4 C47 125.3(3) . . ?
C53 N4 C47 128.4(3) . . ?
C53 N4 C51 106.2(3) . . ?
C35 N5 C37 107.1(3) . . ?
C35 N5 C38 126.0(3) . . ?
C37 N5 C38 126.7(3) . . ?
C18 N6 C20 127.4(3) . . ?
C19 N6 C18 107.3(3) . . ?
C19 N6 C20 125.1(3) . . ?
C17 N7 Co2 128.7(2) . . ?
C19 N7 Co2 125.0(2) . . ?
C19 N7 C17 105.9(3) . . ?
C35 N8 Co2 128.3(2) . . ?
C35 N8 C36 105.5(3) . . ?
C36 N8 Co2 125.8(2) . . ?
O1 C1 C2 116.0(3) . . ?
O2 C1 O1 123.6(3) . . ?
O2 C1 C2 120.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C7 119.1(3) . . ?
C7 C2 C1 120.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C9 120.1(3) . . ?
C5 C4 C9 121.2(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C8 121.6(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 C8 119.5(3) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7A 119.5 . . ?
O6 C8 O7 125.5(3) . . ?
O6 C8 C6 117.4(3) . . ?
O7 C8 C6 117.1(3) . . ?
O3 C9 C4 107.2(3) . . ?
O3 C9 H9A 110.3 . . ?
O3 C9 H9B 110.3 . . ?
C4 C9 H9A 110.3 . . ?
C4 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O3 C10 C11 124.8(3) . . ?
O3 C10 C15 114.8(3) . . ?
C11 C10 C15 120.4(3) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C16 121.2(3) . . ?
C14 C13 C16 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
O4 C16 O5 123.1(3) . . ?
O4 C16 C13 120.5(3) . . ?
O5 C16 C13 116.3(3) . . ?
N7 C17 H17 125.5 . . ?
C18 C17 N7 109.0(3) . . ?
C18 C17 H17 125.5 . . ?
N6 C18 H18 126.7 . . ?
C17 C18 N6 106.7(3) . . ?
C17 C18 H18 126.7 . . ?
N6 C19 H19 124.4 . . ?
N7 C19 N6 111.1(3) . . ?
N7 C19 H19 124.4 . . ?
C21 C20 N6 118.8(3) . . ?
C21 C20 C25 121.7(3) . . ?
C25 C20 N6 119.4(3) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 118.9(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
O9 C23 C22 115.6(3) . . ?
C24 C23 O9 123.3(3) . . ?
C24 C23 C22 121.1(3) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 119.6(4) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 O9 120.5(3) . . ?
C27 C26 C31 121.5(3) . . ?
C31 C26 O9 117.8(3) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 N3 120.1(3) . . ?
C30 C29 N3 120.1(3) . . ?
C30 C29 C28 119.8(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 118.6(4) . . ?
C26 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
N2 C32 N3 112.1(3) . . ?
N2 C32 H32 123.9 . . ?
N3 C32 H32 123.9 . . ?
N2 C33 H33 125.0 . . ?
C34 C33 N2 110.0(3) . . ?
C34 C33 H33 125.0 . . ?
N3 C34 H34 126.8 . . ?
C33 C34 N3 106.3(3) . . ?
C33 C34 H34 126.8 . . ?
N5 C35 H35 124.3 . . ?
N8 C35 N5 111.3(3) . . ?
N8 C35 H35 124.3 . . ?
N8 C36 H36 124.9 . . ?
C37 C36 N8 110.2(3) . . ?
C37 C36 H36 124.9 . . ?
N5 C37 H37 127.0 . . ?
C36 C37 N5 105.9(3) . . ?
C36 C37 H37 127.0 . . ?
C39 C38 N5 121.0(3) . . ?
C43 C38 N5 118.6(3) . . ?
C43 C38 C39 120.4(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
O8 C41 C40 115.0(3) . . ?
C42 C41 O8 125.3(3) . . ?
C42 C41 C40 119.8(3) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C45 C44 O8 122.3(3) . . ?
C45 C44 C50 121.1(3) . . ?
C50 C44 O8 116.4(3) . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 N4 120.2(3) . . ?
C46 C47 C48 120.5(3) . . ?
C48 C47 N4 119.3(3) . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C50 120.2(3) . . ?
C50 C48 H48 119.9 . . ?
C44 C50 C48 118.7(3) . . ?
C44 C50 H50 120.7 . . ?
C48 C50 H50 120.7 . . ?
N4 C51 H51 126.6 . . ?
C52 C51 N4 106.8(3) . . ?
C52 C51 H51 126.6 . . ?
N1 C52 H52 125.3 . . ?
C51 C52 N1 109.4(3) . . ?
C51 C52 H52 125.3 . . ?
N1 C53 N4 112.3(3) . . ?
N1 C53 H53 123.9 . . ?
N4 C53 H53 123.9 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 109.4 . . ?
H11A O11 H11B 109.5 . . ?

_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_mo_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1559879'
_audit_update_record             
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_audit_creation_date             2017-01-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 Co N4 O7, C4 H8 O2'
_chemical_formula_sum            'C33 H30 Co N4 O9'
_chemical_formula_weight         685.54
_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                   14.315(2)
_cell_length_b                   12.4647(17)
_cell_length_c                   18.515(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.826(2)
_cell_angle_gamma                90
_cell_volume                     3108.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.227
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1048 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.8161. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26661
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.512
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6038
_reflns_number_total             7127
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.029
_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)+(0.0770P)²+1.1210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   geom
_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 0.68729(2) 0.34744(2) 0.80373(2) 0.02175(9) Uani 1 1 d . . . . .
O1 O 0.50728(11) 0.38926(13) 0.68376(8) 0.0370(3) Uani 1 1 d . . . . .
O2 O 0.65679(10) 0.32948(12) 0.69269(8) 0.0334(3) Uani 1 1 d . . . . .
O3 O 0.71285(10) 0.19487(12) 0.45087(8) 0.0322(3) Uani 1 1 d . . . . .
O4 O 0.60266(10) 0.24533(12) 0.34125(7) 0.0328(3) Uani 1 1 d . . . . .
O5 O 0.25813(11) 0.33181(13) 0.35681(10) 0.0447(4) Uani 1 1 d . . . . .
O6 O -0.09158(12) 0.44973(14) 0.04851(9) 0.0471(4) Uani 1 1 d . . . . .
O7 O -0.13606(12) 0.28702(15) 0.07632(9) 0.0493(4) Uani 1 1 d . . . . .
H7 H -0.1797 0.2939 0.0343 0.074 Uiso 1 1 calc GR . . . .
N1 N 0.68782(11) 0.50359(13) 0.83326(9) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.73419(11) 0.66116(12) 0.88809(10) 0.0274(3) Uani 1 1 d . . . . .
N3 N 1.02353(11) 0.77462(13) 1.10334(9) 0.0274(3) Uani 1 1 d . . . . .
N4 N 1.17120(11) 0.70967(13) 1.16826(9) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.56694(14) 0.35649(14) 0.65400(10) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.53738(13) 0.34712(14) 0.56825(10) 0.0231(4) Uani 1 1 d . . . . .
C3 C 0.60028(13) 0.30185(15) 0.53357(10) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.6620 0.2756 0.5637 0.028 Uiso 1 1 calc R . . . .
C4 C 0.57112(13) 0.29564(15) 0.45388(10) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.47895(14) 0.33668(15) 0.40943(10) 0.0265(4) Uani 1 1 d . . . . .
H5 H 0.4600 0.3340 0.3562 0.032 Uiso 1 1 calc R . . . .
C6 C 0.41523(13) 0.38129(16) 0.44304(11) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.44455(13) 0.38623(16) 0.52259(10) 0.0255(4) Uani 1 1 d . . . . .
H7A H 0.4021 0.4158 0.5457 0.031 Uiso 1 1 calc R . . . .
C8 C 0.31610(14) 0.42318(17) 0.39272(12) 0.0319(4) Uani 1 1 d . . . . .
H8A H 0.2838 0.4617 0.4232 0.038 Uiso 1 1 calc R . . . .
H8B H 0.3242 0.4716 0.3542 0.038 Uiso 1 1 calc R . . . .
C9 C 0.63420(13) 0.24221(15) 0.41440(10) 0.0247(4) Uani 1 1 d . . . . .
C10 C 0.17731(14) 0.34831(17) 0.29324(13) 0.0347(5) Uani 1 1 d . . . . .
C11 C 0.13065(17) 0.2546(2) 0.25679(15) 0.0489(6) Uani 1 1 d . . . . .
H11 H 0.1555 0.1878 0.2763 0.059 Uiso 1 1 calc R . . . .
C12 C 0.04756(17) 0.2622(2) 0.19170(14) 0.0455(6) Uani 1 1 d . . . . .
H12 H 0.0161 0.2000 0.1677 0.055 Uiso 1 1 calc R . . . .
C13 C 0.01036(15) 0.36158(18) 0.16166(12) 0.0341(4) Uani 1 1 d . . . . .
C14 C 0.05734(14) 0.45449(18) 0.19817(12) 0.0342(4) Uani 1 1 d . . . . .
H14 H 0.0330 0.5212 0.1779 0.041 Uiso 1 1 calc R . . . .
C15 C 0.14022(14) 0.44843(17) 0.26456(12) 0.0330(4) Uani 1 1 d . . . . .
H15 H 0.1704 0.5106 0.2894 0.040 Uiso 1 1 calc R . . . .
C16 C -0.07718(15) 0.37181(19) 0.09035(12) 0.0352(5) Uani 1 1 d . . . . .
C17 C 0.61309(15) 0.57753(17) 0.80125(13) 0.0369(5) Uani 1 1 d . . . . .
H17 H 0.5530 0.5627 0.7628 0.044 Uiso 1 1 calc R . . . .
C18 C 0.64039(16) 0.67406(18) 0.83412(14) 0.0405(5) Uani 1 1 d . . . . .
H18 H 0.6035 0.7371 0.8228 0.049 Uiso 1 1 calc R . . . .
C19 C 0.75893(14) 0.55675(15) 0.88520(11) 0.0288(4) Uani 1 1 d . . . . .
H19 H 0.8185 0.5265 0.9159 0.035 Uiso 1 1 calc R . . . .
C20 C 0.79513(13) 0.74325(15) 0.93494(11) 0.0264(4) Uani 1 1 d . . . . .
C21 C 0.87844(13) 0.71590(15) 0.99744(11) 0.0274(4) Uani 1 1 d . . . . .
H21 H 0.8952 0.6446 1.0101 0.033 Uiso 1 1 calc R . . . .
C22 C 0.93549(13) 0.79880(15) 1.04016(11) 0.0265(4) Uani 1 1 d . . . . .
C23 C 0.91002(14) 0.90556(16) 1.02356(12) 0.0319(4) Uani 1 1 d . . . . .
H23 H 0.9493 0.9595 1.0536 0.038 Uiso 1 1 calc R . . . .
C24 C 0.82568(15) 0.93181(16) 0.96203(13) 0.0324(4) Uani 1 1 d . . . . .
C25 C 0.76899(14) 0.84973(15) 0.91723(12) 0.0297(4) Uani 1 1 d . . . . .
H25 H 0.7132 0.8663 0.8752 0.036 Uiso 1 1 calc R . . . .
C26 C 0.79574(19) 1.04760(18) 0.94331(17) 0.0495(6) Uani 1 1 d . . . . .
H26A H 0.8078 1.0679 0.8972 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.8340 1.0926 0.9849 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.7264 1.0558 0.9359 0.074 Uiso 1 1 calc GR . . . .
C27 C 1.05539(16) 0.8258(2) 1.17372(13) 0.0407(5) Uani 1 1 d . . . . .
H27 H 1.0215 0.8784 1.1905 0.049 Uiso 1 1 calc R . . . .
C28 C 1.14511(15) 0.78446(19) 1.21322(12) 0.0377(5) Uani 1 1 d . . . . .
H28 H 1.1836 0.8033 1.2630 0.045 Uiso 1 1 calc R . . . .
C29 C 1.09665(13) 0.70611(15) 1.10302(10) 0.0266(4) Uani 1 1 d . . . . .
H29 H 1.0944 0.6621 1.0619 0.032 Uiso 1 1 calc R . . . .
O8 O 0.45083(19) 0.0781(2) 0.40292(18) 0.0943(8) Uani 1 1 d . . . . .
O9 O 0.2587(2) -0.0052(3) 0.34337(19) 0.1132(11) Uani 1 1 d . . . . .
C30 C 0.3954(3) 0.0822(4) 0.3225(3) 0.0928(13) Uani 1 1 d . . . . .
H30A H 0.4404 0.0783 0.2935 0.111 Uiso 1 1 calc R . . . .
H30B H 0.3597 0.1497 0.3103 0.111 Uiso 1 1 calc R . . . .
C31 C 0.3254(5) -0.0061(5) 0.3008(3) 0.133(2) Uani 1 1 d . . . . .
H31A H 0.2876 -0.0013 0.2464 0.159 Uiso 1 1 calc R . . . .
H31B H 0.3616 -0.0734 0.3097 0.159 Uiso 1 1 calc R . . . .
C32 C 0.3159(4) -0.0053(4) 0.4239(3) 0.1056(15) Uani 1 1 d . . . . .
H32A H 0.2713 0.0003 0.4531 0.127 Uiso 1 1 calc R . . . .
H32B H 0.3512 -0.0729 0.4372 0.127 Uiso 1 1 calc R . . . .
C33 C 0.3854(3) 0.0801(4) 0.4449(2) 0.0887(11) Uani 1 1 d . . . . .
H33A H 0.3500 0.1479 0.4360 0.106 Uiso 1 1 calc R . . . .
H33B H 0.4233 0.0752 0.4993 0.106 Uiso 1 1 calc 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
Co1 O2 1.9643(14) . ?
Co1 O4 1.9642(14) 4_566 ?
Co1 N1 2.0210(17) . ?
Co1 N4 2.0412(16) 3_767 ?
O1 C1 1.233(2) . ?
O2 C1 1.287(2) . ?
O3 C9 1.247(2) . ?
O4 Co1 1.9643(14) 4_565 ?
O4 C9 1.275(2) . ?
O5 C8 1.433(2) . ?
O5 C10 1.357(2) . ?
O6 C16 1.216(3) . ?
O7 H7 0.8200 . ?
O7 C16 1.322(3) . ?
N1 C17 1.384(2) . ?
N1 C19 1.318(2) . ?
N2 C18 1.385(2) . ?
N2 C19 1.355(2) . ?
N2 C20 1.431(2) . ?
N3 C22 1.431(2) . ?
N3 C27 1.382(3) . ?
N3 C29 1.352(2) . ?
N4 Co1 2.0413(15) 3_767 ?
N4 C28 1.383(3) . ?
N4 C29 1.314(2) . ?
C1 C2 1.503(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.399(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(2) . ?
C4 C5 1.394(2) . ?
C4 C9 1.497(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 C7 1.389(3) . ?
C6 C8 1.503(2) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.400(3) . ?
C10 C15 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 C14 1.394(3) . ?
C13 C16 1.486(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.345(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.393(2) . ?
C20 C25 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(3) . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(3) . ?
C24 C25 1.392(3) . ?
C24 C26 1.512(3) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.346(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
O8 C30 1.432(5) . ?
O8 C33 1.406(5) . ?
O9 C31 1.430(6) . ?
O9 C32 1.438(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.450(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.418(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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 N1 111.84(6) . . ?
O2 Co1 N4 94.32(6) . 3_767 ?
O4 Co1 O2 110.99(6) 4_566 . ?
O4 Co1 N1 114.67(6) 4_566 . ?
O4 Co1 N4 112.51(6) 4_566 3_767 ?
N1 Co1 N4 110.78(6) . 3_767 ?
C1 O2 Co1 112.23(12) . . ?
C9 O4 Co1 108.61(12) . 4_565 ?
C10 O5 C8 118.11(16) . . ?
C16 O7 H7 109.5 . . ?
C17 N1 Co1 126.45(13) . . ?
C19 N1 Co1 127.80(13) . . ?
C19 N1 C17 105.74(16) . . ?
C18 N2 C20 126.67(16) . . ?
C19 N2 C18 106.59(16) . . ?
C19 N2 C20 126.67(16) . . ?
C27 N3 C22 126.24(16) . . ?
C29 N3 C22 126.72(16) . . ?
C29 N3 C27 106.68(16) . . ?
C28 N4 Co1 121.97(13) . 3_767 ?
C29 N4 Co1 130.43(13) . 3_767 ?
C29 N4 C28 105.98(16) . . ?
O1 C1 O2 123.44(17) . . ?
O1 C1 C2 120.58(17) . . ?
O2 C1 C2 115.98(16) . . ?
C3 C2 C1 121.67(16) . . ?
C3 C2 C7 119.57(16) . . ?
C7 C2 C1 118.75(16) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.23(16) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.26(16) . . ?
C3 C4 C9 121.90(16) . . ?
C5 C4 C9 118.80(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.22(17) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.12(16) . . ?
C5 C6 C8 119.27(17) . . ?
C7 C6 C8 121.61(17) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 C2 120.59(17) . . ?
C6 C7 H7A 119.7 . . ?
O5 C8 C6 106.74(16) . . ?
O5 C8 H8A 110.4 . . ?
O5 C8 H8B 110.4 . . ?
C6 C8 H8A 110.4 . . ?
C6 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O3 C9 O4 121.27(17) . . ?
O3 C9 C4 121.95(16) . . ?
O4 C9 C4 116.76(15) . . ?
O5 C10 C11 114.76(19) . . ?
O5 C10 C15 124.77(19) . . ?
C15 C10 C11 120.47(19) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.40(19) . . ?
C12 C13 C16 121.7(2) . . ?
C14 C13 C16 118.9(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 119.2(2) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O6 C16 O7 123.69(19) . . ?
O6 C16 C13 123.0(2) . . ?
O7 C16 C13 113.30(19) . . ?
N1 C17 H17 125.1 . . ?
C18 C17 N1 109.77(18) . . ?
C18 C17 H17 125.1 . . ?
N2 C18 H18 126.7 . . ?
C17 C18 N2 106.53(18) . . ?
C17 C18 H18 126.7 . . ?
N1 C19 N2 111.37(16) . . ?
N1 C19 H19 124.3 . . ?
N2 C19 H19 124.3 . . ?
C21 C20 N2 120.18(16) . . ?
C25 C20 N2 118.73(17) . . ?
C25 C20 C21 121.10(18) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.65(17) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 N3 119.63(17) . . ?
C21 C22 C23 121.95(17) . . ?
C23 C22 N3 118.42(17) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.86(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 118.99(18) . . ?
C23 C24 C26 120.8(2) . . ?
C25 C24 C26 120.17(19) . . ?
C20 C25 C24 120.42(18) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27 126.7 . . ?
C28 C27 N3 106.54(18) . . ?
C28 C27 H27 126.7 . . ?
N4 C28 H28 125.3 . . ?
C27 C28 N4 109.48(18) . . ?
C27 C28 H28 125.3 . . ?
N3 C29 H29 124.3 . . ?
N4 C29 N3 111.30(16) . . ?
N4 C29 H29 124.3 . . ?
C33 O8 C30 109.6(3) . . ?
C31 O9 C32 108.7(4) . . ?
O8 C30 H30A 109.6 . . ?
O8 C30 H30B 109.6 . . ?
O8 C30 C31 110.4(4) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
O9 C31 C30 111.6(4) . . ?
O9 C31 H31A 109.3 . . ?
O9 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
O9 C32 H32A 109.1 . . ?
O9 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 O9 112.5(4) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
O8 C33 C32 111.8(4) . . ?
O8 C33 H33A 109.3 . . ?
O8 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
