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

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

data_A
_database_code_depnum_ccdc_archive 'CCDC 1504831'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2015-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H40 Br2 Co N2)'
_chemical_formula_sum            'C72 H80 Br4 Co2 N4'
_chemical_formula_weight         1438.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H42N2CoBr2
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'
Br Br -0.2901 2.4595 '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'

_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                   27.1936(17)
_cell_length_b                   12.0960(5)
_cell_length_c                   22.8296(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.511(7)
_cell_angle_gamma                90
_cell_volume                     6886.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1960
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00  -13.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   45.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00   31.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega  -72.00   11.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000   90.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0262837000
_diffrn_orient_matrix_UB_12      -0.0137646000
_diffrn_orient_matrix_UB_13      0.0218586000
_diffrn_orient_matrix_UB_21      0.0042401000
_diffrn_orient_matrix_UB_22      0.0555978000
_diffrn_orient_matrix_UB_23      0.0107884000
_diffrn_orient_matrix_UB_31      -0.0100053000
_diffrn_orient_matrix_UB_32      -0.0127196000
_diffrn_orient_matrix_UB_33      0.0235243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10226
_reflns_number_total             14054
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.143
_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)+(0.0205P)²+61.7766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H71(0.049) H12(0.04) H58(0.049) H72(0.044) H59A(0.082)
 H59B(0.082) H59C(0.082) H8(0.041) H55(0.057) H34(0.045) H68(0.045) H7(0.044)
 H70(0.047) H6(0.043) H11(0.047) H10(0.044) H66(0.042) H29(0.056) H67(0.049)
 H22(0.062) H41(0.078) H19(0.06) H27(0.065) H15(0.07) H53(0.064) H46(0.059)
 H17(0.077) H28(0.068) H51(0.068) H39(0.068) H40(0.075) H31(0.071) H60A(0.108)
 H60B(0.108) H60C(0.108) H24A(0.102) H24B(0.102) H24C(0.102) H16(0.086)
 H23A(0.099) H23B(0.099) H23C(0.099) H21A(0.118) H21B(0.118) H21C(0.118)
 H48A(0.128) H48B(0.128) H48C(0.128) H45A(0.137) H45B(0.137) H45C(0.137)
 H33A(0.159) H33B(0.159) H33C(0.159) H20A(0.139) H20B(0.139) H20C(0.139)
 H36A(0.09) H36B(0.09) H36C(0.09) H52(0.081) H56A(0.088) H56B(0.088)
 H56C(0.088) H43(0.072) H32A(0.098) H32B(0.098) H32C(0.098) H35A(0.11)
 H35B(0.11) H35C(0.11) H57A(0.113) H57B(0.113) H57C(0.113) H44A(0.121)
 H44B(0.121) H44C(0.121) H47A(0.12) H47B(0.12) H47C(0.12)
 Fixed X: H71(1.0695) H12(0.4589) H58(1.0067) H72(1.0405) H59A(1.0772)
 H59B(1.0446) H59C(1.0145) H8(0.5848) H55(0.9011) H34(0.4861) H68(0.9291)
 H7(0.6652) H70(1.0202) H6(0.6866) H11(0.435) H10(0.4906) H66(0.8179)
 H29(0.3761) H67(0.8453) H22(0.6839) H41(0.7084) H19(0.6531) H27(0.4575)
 H15(0.7851) H53(1.1106) H46(0.8371) H17(0.809) H28(0.3789) H51(1.0242)
 H39(0.693) H40(0.6621) H31(0.5868) H60A(1.1189) H60B(1.0834) H60C(1.0837)
 H24A(0.7325) H24B(0.6913) H24C(0.673) H16(0.8379) H23A(0.7652) H23B(0.7444)
 H23C(0.7905) H21A(0.6441) H21B(0.652) H21C(0.6999) H48A(0.7575) H48B(0.7968)
 H48C(0.7457) H45A(0.7088) H45B(0.7565) H45C(0.7378) H33A(0.5343) H33B(0.5961)
 H33C(0.5718) H20A(0.7418) H20B(0.6885) H20C(0.7296) H36A(0.4722) H36B(0.4427)
 H36C(0.4099) H52(1.1035) H56A(0.9628) H56B(0.9002) H56C(0.9366) H43(0.8168)
 H32A(0.5579) H32B(0.5944) H32C(0.5319) H35A(0.3738) H35B(0.4095) H35C(0.4138)
 H57A(0.9142) H57B(0.8793) H57C(0.9399) H44A(0.8138) H44B(0.8054) H44C(0.7561)
 H47A(0.7956) H47B(0.8465) H47C(0.8474)
 Fixed Y: H71(0.4616) H12(0.8853) H58(0.1751) H72(0.4154) H59A(0.1774)
 H59B(0.0739) H59C(0.1762) H8(0.8148) H55(0.5053) H34(0.638) H68(0.3485)
 H7(0.7412) H70(0.4242) H6(0.6996) H11(0.927) H10(0.8911) H66(0.2385)
 H29(0.8129) H67(0.2745) H22(0.8979) H41(0.0571) H19(0.5119) H27(1.0939)
 H15(0.5082) H53(0.3543) H46(0.0585) H17(0.8302) H28(0.9993) H51(0.6323)
 H39(0.3857) H40(0.2143) H31(0.9744) H60A(0.1861) H60B(0.2068) H60C(0.0902)
 H24A(0.982) H24B(1.0479) H24C(0.9416) H16(0.6604) H23A(0.9218) H23B(1.0362)
 H23C(0.9747) H21A(0.4816) H21B(0.3644) H21C(0.4226) H48A(-0.0042) H48B(-
 0.1008) H48C(-0.0791) H45A(0.521) H45B(0.5814) H45C(0.4649) H33A(1.1563)
 H33B(1.1564) H33C(1.0723) H20A(0.3661) H20B(0.3484) H20C(0.4388) H36A(0.6361)
 H36B(0.5352) H36C(0.6396) H52(0.5424) H56A(0.667) H56B(0.6589) H56C(0.5631)
 H43(0.4502) H32A(1.0311) H32B(1.1229) H32C(1.1374) H35A(0.6497) H35B(0.55)
 H35C(0.6639) H57A(0.6062) H57B(0.6717) H57C(0.702) H44A(0.4852) H44B(0.594)
 H44C(0.5349) H47A(-0.0523) H47B(-0.09) H47C(0.0209)
 Fixed Z: H71(0.7136) H12(0.2502) H58(0.8728) H72(0.794) H59A(1.0027)
 H59B(0.9662) H59C(0.9784) H8(0.1024) H55(0.8252) H34(0.3555) H68(0.5239)
 H7(0.1668) H70(0.6095) H6(0.2741) H11(0.1425) H10(0.0922) H66(0.5857)
 H29(0.3421) H67(0.5034) H22(0.4234) H41(0.6043) H19(0.3934) H27(0.3883)
 H15(0.3938) H53(0.9714) H46(0.7395) H17(0.413) H28(0.3566) H51(0.9251)
 H39(0.5923) H40(0.5563) H31(0.424) H60A(0.924) H60B(0.8515) H60C(0.8817)
 H24A(0.3451) H24B(0.3638) H24C(0.3214) H16(0.4021) H23A(0.5105) H23B(0.4777)
 H23C(0.4662) H21A(0.2912) H21B(0.3229) H21C(0.3137) H48A(0.7498) H48B(0.7523)
 H48C(0.6897) H45A(0.6735) H45B(0.7275) H45C(0.7405) H33A(0.4499) H33B(0.4666)
 H33C(0.5001) H20A(0.4322) H20B(0.4421) H20C(0.4817) H36A(0.4494) H36B(0.4067)
 H36C(0.4103) H52(0.9797) H56A(0.7961) H56B(0.7607) H56C(0.7542) H43(0.7222)
 H32A(0.3184) H32B(0.3634) H32C(0.3333) H35A(0.2904) H35B(0.2873) H35C(0.2569)
 H57A(0.9182) H57B(0.8563) H57C(0.8937) H44A(0.6196) H44B(0.6517) H44C(0.5994)
 H47A(0.6213) H47B(0.6804) H47C(0.6453)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br4 Br 0.89215(3) 0.08206(7) 0.88377(4) 0.0392(2) Uani 1 1 d . . . . .
Br1 Br 0.60024(4) 0.54950(7) 0.49038(4) 0.0438(2) Uani 1 1 d . . . . .
Co1 Co 0.61521(4) 0.72597(9) 0.45882(4) 0.0299(2) Uani 1 1 d . . . . .
Co2 Co 0.87523(4) 0.25896(9) 0.83690(4) 0.0295(2) Uani 1 1 d . . . . .
Br3 Br 0.82898(4) 0.37301(9) 0.87929(4) 0.0566(3) Uani 1 1 d . . . . .
Br2 Br 0.65887(4) 0.84769(8) 0.54296(4) 0.0569(3) Uani 1 1 d . . . . .
N1 N 0.6482(2) 0.7156(5) 0.3926(3) 0.0304(14) Uani 1 1 d . . . . .
N3 N 0.8464(2) 0.2571(5) 0.7380(2) 0.0288(13) Uani 1 1 d . . . . .
N4 N 0.9413(2) 0.3276(5) 0.8269(3) 0.0268(13) Uani 1 1 d . . . . .
N2 N 0.5510(2) 0.7928(5) 0.3815(2) 0.0259(12) Uani 1 1 d . . . . .
C1 C 0.6132(3) 0.7414(6) 0.3361(3) 0.0262(15) Uani 1 1 d . . . . .
C26 C 0.5053(3) 0.9626(7) 0.3892(4) 0.0406(19) Uani 1 1 d . . . . .
C38 C 0.7630(3) 0.3380(8) 0.6626(4) 0.042(2) Uani 1 1 d . . . . .
C71 C 1.0362(3) 0.4281(7) 0.7024(4) 0.0411(19) Uani 1 1 d . . . . .
H71 H 1.0695 0.4616 0.7136 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4820(3) 0.8685(6) 0.2305(3) 0.0330(16) Uani 1 1 d . . . . .
H12 H 0.4589 0.8853 0.2502 0.040 Uiso 1 1 calc R . . . .
C58 C 1.0398(3) 0.2033(7) 0.9062(4) 0.0408(19) Uani 1 1 d . . . . .
H58 H 1.0067 0.1751 0.8728 0.049 Uiso 1 1 calc R . . . .
C2 C 0.5594(3) 0.7848(5) 0.3303(3) 0.0229(14) Uani 1 1 d . . . . .
C72 C 1.0188(3) 0.4015(7) 0.7514(3) 0.0364(18) Uani 1 1 d . . . . .
H72 H 1.0405 0.4154 0.7940 0.044 Uiso 1 1 calc R . . . .
C42 C 0.7735(3) 0.1366(8) 0.6704(3) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.4549(3) 0.7894(6) 0.3613(3) 0.0317(16) Uani 1 1 d . . . . .
C59 C 1.0444(4) 0.1531(8) 0.9692(4) 0.054(2) Uani 1 1 d . . . . .
H59A H 1.0772 0.1774 1.0027 0.082 Uiso 1 1 calc GR . . . .
H59B H 1.0446 0.0739 0.9662 0.082 Uiso 1 1 calc GR . . . .
H59C H 1.0145 0.1762 0.9784 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.5915(3) 0.7997(6) 0.1448(3) 0.0343(17) Uani 1 1 d . . . . .
H8 H 0.5848 0.8148 0.1024 0.041 Uiso 1 1 calc R . . . .
C55 C 0.9298(4) 0.5605(7) 0.8409(4) 0.047(2) Uani 1 1 d . . . . .
H55 H 0.9011 0.5053 0.8252 0.057 Uiso 1 1 calc R . . . .
C34 C 0.4517(3) 0.6645(7) 0.3544(4) 0.0378(18) Uani 1 1 d . . . . .
H34 H 0.4861 0.6380 0.3555 0.045 Uiso 1 1 calc R . . . .
C3 C 0.5304(3) 0.8181(6) 0.2639(3) 0.0270(15) Uani 1 1 d . . . . .
C61 C 0.8828(3) 0.2809(6) 0.7186(3) 0.0264(15) Uani 1 1 d . . . . .
C65 C 0.9366(3) 0.3205(6) 0.7687(3) 0.0250(14) Uani 1 1 d . . . . .
C5 C 0.6145(3) 0.7502(6) 0.2723(3) 0.0282(15) Uani 1 1 d . . . . .
C49 C 0.9869(3) 0.3859(6) 0.8724(3) 0.0288(16) Uani 1 1 d . . . . .
C68 C 0.9190(3) 0.3345(7) 0.5576(3) 0.0379(19) Uani 1 1 d . . . . .
H68 H 0.9291 0.3485 0.5239 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5021(3) 0.8486(6) 0.3774(3) 0.0308(16) Uani 1 1 d . . . . .
C64 C 0.9693(3) 0.3547(6) 0.7343(3) 0.0275(15) Uani 1 1 d . . . . .
C62 C 0.8860(3) 0.2886(6) 0.6562(3) 0.0295(16) Uani 1 1 d . . . . .
C4 C 0.5650(3) 0.7959(6) 0.2325(3) 0.0259(15) Uani 1 1 d . . . . .
C69 C 0.9544(3) 0.3585(6) 0.6204(3) 0.0316(16) Uani 1 1 d . . . . .
C14 C 0.7207(3) 0.5885(8) 0.3964(4) 0.042(2) Uani 1 1 d . . . . .
C63 C 0.9378(3) 0.3336(6) 0.6692(3) 0.0264(15) Uani 1 1 d . . . . .
C18 C 0.7351(3) 0.7901(8) 0.4076(4) 0.046(2) Uani 1 1 d . . . . .
C37 C 0.7924(3) 0.2422(7) 0.6891(3) 0.0358(19) Uani 1 1 d . . . . .
C9 C 0.5516(3) 0.8230(6) 0.1682(3) 0.0305(16) Uani 1 1 d . . . . .
C7 C 0.6400(3) 0.7550(7) 0.1839(3) 0.0363(18) Uani 1 1 d . . . . .
H7 H 0.6652 0.7412 0.1668 0.044 Uiso 1 1 calc R . . . .
C70 C 1.0066(3) 0.4071(7) 0.6399(4) 0.0389(19) Uani 1 1 d . . . . .
H70 H 1.0202 0.4242 0.6095 0.047 Uiso 1 1 calc R . . . .
C6 C 0.6534(3) 0.7292(7) 0.2485(3) 0.0358(18) Uani 1 1 d . . . . .
H6 H 0.6866 0.6996 0.2741 0.043 Uiso 1 1 calc R . . . .
C54 C 1.0346(3) 0.3283(7) 0.9082(3) 0.0369(18) Uani 1 1 d . . . . .
C11 C 0.4681(3) 0.8942(7) 0.1655(3) 0.0392(19) Uani 1 1 d . . . . .
H11 H 0.4350 0.9270 0.1425 0.047 Uiso 1 1 calc R . . . .
C13 C 0.7029(3) 0.6960(7) 0.3990(3) 0.0348(18) Uani 1 1 d . . . . .
C10 C 0.5013(3) 0.8727(6) 0.1350(3) 0.0367(18) Uani 1 1 d . . . . .
H10 H 0.4906 0.8911 0.0922 0.044 Uiso 1 1 calc R . . . .
C66 C 0.8518(3) 0.2674(7) 0.5947(3) 0.0350(17) Uani 1 1 d . . . . .
H66 H 0.8179 0.2385 0.5857 0.042 Uiso 1 1 calc R . . . .
C50 C 0.9815(4) 0.4991(7) 0.8782(3) 0.043(2) Uani 1 1 d . . . . .
C29 C 0.4086(3) 0.8498(7) 0.3537(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.3761 0.8129 0.3421 0.056 Uiso 1 1 calc R . . . .
C67 C 0.8684(3) 0.2898(7) 0.5453(3) 0.041(2) Uani 1 1 d . . . . .
H67 H 0.8453 0.2745 0.5034 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7165(4) 0.9061(8) 0.4151(4) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.6839 0.8979 0.4234 0.062 Uiso 1 1 calc R . . . .
C41 C 0.7228(4) 0.1265(10) 0.6190(4) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.7084 0.0571 0.6043 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6857(4) 0.4880(8) 0.3885(4) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.6531 0.5119 0.3934 0.060 Uiso 1 1 calc R . . . .
C27 C 0.4570(4) 1.0182(7) 0.3811(4) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.4575 1.0939 0.3883 0.065 Uiso 1 1 calc R . . . .
C15 C 0.7722(3) 0.5781(10) 0.3971(4) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.7851 0.5082 0.3938 0.070 Uiso 1 1 calc R . . . .
C53 C 1.0783(4) 0.3894(8) 0.9481(4) 0.053(2) Uani 1 1 d . . . . .
H53 H 1.1106 0.3543 0.9714 0.064 Uiso 1 1 calc R . . . .
C46 C 0.8057(4) 0.0342(8) 0.7022(4) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.8371 0.0585 0.7395 0.059 Uiso 1 1 calc R . . . .
C17 C 0.7863(4) 0.7703(11) 0.4083(4) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.8090 0.8302 0.4130 0.077 Uiso 1 1 calc R . . . .
C28 C 0.4104(4) 0.9614(8) 0.3629(5) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.3789 0.9993 0.3566 0.068 Uiso 1 1 calc R . . . .
C51 C 1.0264(4) 0.5565(8) 0.9199(4) 0.057(3) Uani 1 1 d . . . . .
H51 H 1.0242 0.6323 0.9251 0.068 Uiso 1 1 calc R . . . .
C39 C 0.7134(3) 0.3241(10) 0.6119(4) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.6930 0.3857 0.5923 0.068 Uiso 1 1 calc R . . . .
C40 C 0.6949(3) 0.2214(10) 0.5909(4) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.6621 0.2143 0.5563 0.075 Uiso 1 1 calc R . . . .
C31 C 0.5572(4) 1.0275(8) 0.4080(4) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.5868 0.9744 0.4240 0.071 Uiso 1 1 calc R . . . .
C60 C 1.0856(4) 0.1685(9) 0.8893(5) 0.072(3) Uani 1 1 d . . . . .
H60A H 1.1189 0.1861 0.9240 0.108 Uiso 1 1 calc GR . . . .
H60B H 1.0834 0.2068 0.8515 0.108 Uiso 1 1 calc GR . . . .
H60C H 1.0837 0.0902 0.8817 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.7020(4) 0.9757(9) 0.3560(4) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.7325 0.9820 0.3451 0.102 Uiso 1 1 calc GR . . . .
H24B H 0.6913 1.0479 0.3638 0.102 Uiso 1 1 calc GR . . . .
H24C H 0.6730 0.9416 0.3214 0.102 Uiso 1 1 calc GR . . . .
C16 C 0.8040(4) 0.6691(12) 0.4025(5) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.8379 0.6604 0.4021 0.086 Uiso 1 1 calc R . . . .
C23 C 0.7580(4) 0.9652(9) 0.4727(4) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.7652 0.9218 0.5105 0.099 Uiso 1 1 calc GR . . . .
H23B H 0.7444 1.0362 0.4777 0.099 Uiso 1 1 calc GR . . . .
H23C H 0.7905 0.9747 0.4662 0.099 Uiso 1 1 calc GR . . . .
C21 C 0.6689(5) 0.4342(10) 0.3230(5) 0.079(3) Uani 1 1 d . . . . .
H21A H 0.6441 0.4816 0.2912 0.118 Uiso 1 1 calc GR . . . .
H21B H 0.6520 0.3644 0.3229 0.118 Uiso 1 1 calc GR . . . .
H21C H 0.6999 0.4226 0.3137 0.118 Uiso 1 1 calc GR . . . .
C48 C 0.7734(5) -0.0449(11) 0.7257(6) 0.086(4) Uani 1 1 d . . . . .
H48A H 0.7575 -0.0042 0.7498 0.128 Uiso 1 1 calc GR . . . .
H48B H 0.7968 -0.1008 0.7523 0.128 Uiso 1 1 calc GR . . . .
H48C H 0.7457 -0.0791 0.6897 0.128 Uiso 1 1 calc GR . . . .
C45 C 0.7427(5) 0.5109(11) 0.7090(6) 0.092(4) Uani 1 1 d . . . . .
H45A H 0.7088 0.5210 0.6735 0.137 Uiso 1 1 calc GR . . . .
H45B H 0.7565 0.5814 0.7275 0.137 Uiso 1 1 calc GR . . . .
H45C H 0.7378 0.4649 0.7405 0.137 Uiso 1 1 calc GR . . . .
C33 C 0.5656(6) 1.1108(10) 0.4610(5) 0.106(5) Uani 1 1 d . . . . .
H33A H 0.5343 1.1563 0.4499 0.159 Uiso 1 1 calc GR . . . .
H33B H 0.5961 1.1564 0.4666 0.159 Uiso 1 1 calc GR . . . .
H33C H 0.5718 1.0723 0.5001 0.159 Uiso 1 1 calc GR . . . .
C20 C 0.7141(5) 0.4023(11) 0.4411(5) 0.093(4) Uani 1 1 d . . . . .
H20A H 0.7418 0.3661 0.4322 0.139 Uiso 1 1 calc GR . . . .
H20B H 0.6885 0.3484 0.4421 0.139 Uiso 1 1 calc GR . . . .
H20C H 0.7296 0.4388 0.4817 0.139 Uiso 1 1 calc GR . . . .
C36 C 0.4434(4) 0.6143(7) 0.4103(5) 0.060(3) Uani 1 1 d . . . . .
H36A H 0.4722 0.6361 0.4494 0.090 Uiso 1 1 calc GR . . . .
H36B H 0.4427 0.5352 0.4067 0.090 Uiso 1 1 calc GR . . . .
H36C H 0.4099 0.6396 0.4103 0.090 Uiso 1 1 calc GR . . . .
C52 C 1.0738(4) 0.5022(9) 0.9532(4) 0.067(3) Uani 1 1 d . . . . .
H52 H 1.1035 0.5424 0.9797 0.081 Uiso 1 1 calc R . . . .
C56 C 0.9326(4) 0.6177(8) 0.7825(4) 0.058(3) Uani 1 1 d . . . . .
H56A H 0.9628 0.6670 0.7961 0.088 Uiso 1 1 calc GR . . . .
H56B H 0.9002 0.6589 0.7607 0.088 Uiso 1 1 calc GR . . . .
H56C H 0.9366 0.5631 0.7542 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.7821(4) 0.4557(9) 0.6858(4) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.8168 0.4502 0.7222 0.072 Uiso 1 1 calc R . . . .
C32 C 0.5607(4) 1.0851(8) 0.3505(5) 0.065(3) Uani 1 1 d . . . . .
H32A H 0.5579 1.0311 0.3184 0.098 Uiso 1 1 calc GR . . . .
H32B H 0.5944 1.1229 0.3634 0.098 Uiso 1 1 calc GR . . . .
H32C H 0.5319 1.1374 0.3333 0.098 Uiso 1 1 calc GR . . . .
C35 C 0.4082(4) 0.6288(9) 0.2915(5) 0.074(3) Uani 1 1 d . . . . .
H35A H 0.3738 0.6497 0.2904 0.110 Uiso 1 1 calc GR . . . .
H35B H 0.4095 0.5500 0.2873 0.110 Uiso 1 1 calc GR . . . .
H35C H 0.4138 0.6639 0.2569 0.110 Uiso 1 1 calc GR . . . .
C57 C 0.9144(5) 0.6426(9) 0.8810(5) 0.076(3) Uani 1 1 d . . . . .
H57A H 0.9142 0.6062 0.9182 0.113 Uiso 1 1 calc GR . . . .
H57B H 0.8793 0.6717 0.8563 0.113 Uiso 1 1 calc GR . . . .
H57C H 0.9399 0.7020 0.8937 0.113 Uiso 1 1 calc GR . . . .
C44 C 0.7901(5) 0.5237(10) 0.6344(6) 0.081(3) Uani 1 1 d . . . . .
H44A H 0.8138 0.4852 0.6196 0.121 Uiso 1 1 calc GR . . . .
H44B H 0.8054 0.5940 0.6517 0.121 Uiso 1 1 calc GR . . . .
H44C H 0.7561 0.5349 0.5994 0.121 Uiso 1 1 calc GR . . . .
C47 C 0.8256(5) -0.0274(10) 0.6583(5) 0.080(3) Uani 1 1 d . . . . .
H47A H 0.7956 -0.0523 0.6213 0.120 Uiso 1 1 calc GR . . . .
H47B H 0.8465 -0.0900 0.6804 0.120 Uiso 1 1 calc GR . . . .
H47C H 0.8474 0.0209 0.6453 0.120 Uiso 1 1 calc GR . . . .


_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
Br4 Co2 2.3542(13) . ?
Br1 Co1 2.3399(13) . ?
Co1 Br2 2.3340(12) . ?
Co1 N1 2.047(6) . ?
Co1 N2 2.087(6) . ?
Co2 Br3 2.3222(13) . ?
Co2 N3 2.074(5) . ?
Co2 N4 2.074(6) . ?
N1 C1 1.299(8) . ?
N1 C13 1.455(9) . ?
N3 C61 1.269(8) . ?
N3 C37 1.459(8) . ?
N4 C65 1.286(8) . ?
N4 C49 1.445(8) . ?
N2 C2 1.281(8) . ?
N2 C25 1.460(9) . ?
C1 C2 1.509(9) . ?
C1 C5 1.475(9) . ?
C26 C25 1.401(11) . ?
C26 C27 1.420(12) . ?
C26 C31 1.521(12) . ?
C38 C37 1.401(12) . ?
C38 C39 1.393(11) . ?
C38 C43 1.536(14) . ?
C71 C72 1.414(10) . ?
C71 C70 1.353(11) . ?
C12 C3 1.374(10) . ?
C12 C11 1.413(9) . ?
C58 C59 1.519(11) . ?
C58 C54 1.522(11) . ?
C58 C60 1.503(12) . ?
C2 C3 1.460(9) . ?
C72 C64 1.368(10) . ?
C42 C37 1.379(12) . ?
C42 C41 1.415(11) . ?
C42 C46 1.523(13) . ?
C30 C34 1.518(11) . ?
C30 C25 1.385(10) . ?
C30 C29 1.405(10) . ?
C8 C9 1.416(10) . ?
C8 C7 1.374(10) . ?
C55 C50 1.518(12) . ?
C55 C56 1.531(12) . ?
C55 C57 1.517(12) . ?
C34 C36 1.511(11) . ?
C34 C35 1.514(12) . ?
C3 C4 1.416(9) . ?
C61 C65 1.530(9) . ?
C61 C62 1.462(9) . ?
C65 C64 1.461(9) . ?
C5 C4 1.404(9) . ?
C5 C6 1.391(9) . ?
C49 C54 1.410(11) . ?
C49 C50 1.388(11) . ?
C68 C69 1.401(10) . ?
C68 C67 1.399(11) . ?
C64 C63 1.411(9) . ?
C62 C63 1.428(10) . ?
C62 C66 1.365(9) . ?
C4 C9 1.403(9) . ?
C69 C63 1.392(9) . ?
C69 C70 1.434(11) . ?
C14 C13 1.397(12) . ?
C14 C19 1.510(13) . ?
C14 C15 1.398(11) . ?
C18 C13 1.401(12) . ?
C18 C22 1.525(13) . ?
C18 C17 1.407(12) . ?
C9 C10 1.408(11) . ?
C7 C6 1.405(10) . ?
C54 C53 1.387(11) . ?
C11 C10 1.367(11) . ?
C66 C67 1.397(10) . ?
C50 C51 1.396(11) . ?
C29 C28 1.364(12) . ?
C22 C24 1.504(13) . ?
C22 C23 1.526(12) . ?
C41 C40 1.385(15) . ?
C19 C21 1.524(13) . ?
C19 C20 1.539(13) . ?
C27 C28 1.354(14) . ?
C15 C16 1.376(15) . ?
C53 C52 1.378(14) . ?
C46 C48 1.533(13) . ?
C46 C47 1.512(13) . ?
C17 C16 1.341(16) . ?
C51 C52 1.375(14) . ?
C39 C40 1.355(14) . ?
C31 C33 1.520(14) . ?
C31 C32 1.522(13) . ?
C45 C43 1.527(13) . ?
C43 C44 1.517(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Co1 Br1 114.57(5) . . ?
N1 Co1 Br1 110.68(19) . . ?
N1 Co1 Br2 114.68(17) . . ?
N1 Co1 N2 82.2(2) . . ?
N2 Co1 Br1 115.10(16) . . ?
N2 Co1 Br2 115.52(16) . . ?
Br3 Co2 Br4 113.00(5) . . ?
N3 Co2 Br4 113.91(18) . . ?
N3 Co2 Br3 115.35(17) . . ?
N3 Co2 N4 81.5(2) . . ?
N4 Co2 Br4 113.14(17) . . ?
N4 Co2 Br3 116.45(17) . . ?
C1 N1 Co1 110.8(4) . . ?
C1 N1 C13 117.0(6) . . ?
C13 N1 Co1 131.9(4) . . ?
C61 N3 Co2 111.7(4) . . ?
C61 N3 C37 116.6(5) . . ?
C37 N3 Co2 131.5(4) . . ?
C65 N4 Co2 110.7(4) . . ?
C65 N4 C49 118.7(6) . . ?
C49 N4 Co2 130.5(4) . . ?
C2 N2 Co1 110.4(5) . . ?
C2 N2 C25 117.8(6) . . ?
C25 N2 Co1 131.8(4) . . ?
N1 C1 C2 118.1(6) . . ?
N1 C1 C5 134.5(6) . . ?
C5 C1 C2 107.0(5) . . ?
C25 C26 C27 117.3(8) . . ?
C25 C26 C31 122.8(8) . . ?
C27 C26 C31 119.9(8) . . ?
C37 C38 C43 124.2(7) . . ?
C39 C38 C37 117.1(9) . . ?
C39 C38 C43 118.7(9) . . ?
C70 C71 C72 123.1(7) . . ?
C3 C12 C11 118.4(7) . . ?
C59 C58 C54 110.1(7) . . ?
C60 C58 C59 111.5(8) . . ?
C60 C58 C54 112.5(8) . . ?
N2 C2 C1 117.7(6) . . ?
N2 C2 C3 135.1(6) . . ?
C3 C2 C1 106.9(5) . . ?
C64 C72 C71 118.0(7) . . ?
C37 C42 C41 117.1(9) . . ?
C37 C42 C46 122.2(7) . . ?
C41 C42 C46 120.7(9) . . ?
C25 C30 C34 123.4(7) . . ?
C25 C30 C29 117.0(7) . . ?
C29 C30 C34 119.5(7) . . ?
C7 C8 C9 120.9(6) . . ?
C50 C55 C56 110.6(7) . . ?
C57 C55 C50 113.5(8) . . ?
C57 C55 C56 110.5(8) . . ?
C36 C34 C30 109.5(7) . . ?
C36 C34 C35 111.2(8) . . ?
C35 C34 C30 112.0(7) . . ?
C12 C3 C2 134.4(6) . . ?
C12 C3 C4 119.2(6) . . ?
C4 C3 C2 106.3(6) . . ?
N3 C61 C65 117.0(6) . . ?
N3 C61 C62 135.4(6) . . ?
C62 C61 C65 107.4(5) . . ?
N4 C65 C61 117.8(6) . . ?
N4 C65 C64 134.8(6) . . ?
C64 C65 C61 106.9(5) . . ?
C4 C5 C1 105.8(6) . . ?
C6 C5 C1 134.0(6) . . ?
C6 C5 C4 120.1(6) . . ?
C54 C49 N4 120.1(6) . . ?
C50 C49 N4 117.2(7) . . ?
C50 C49 C54 122.7(7) . . ?
C67 C68 C69 120.3(6) . . ?
C26 C25 N2 117.2(7) . . ?
C30 C25 N2 120.1(6) . . ?
C30 C25 C26 122.6(7) . . ?
C72 C64 C65 134.9(6) . . ?
C72 C64 C63 119.3(6) . . ?
C63 C64 C65 105.8(6) . . ?
C63 C62 C61 105.0(6) . . ?
C66 C62 C61 135.2(7) . . ?
C66 C62 C63 119.7(6) . . ?
C5 C4 C3 114.0(6) . . ?
C5 C4 C9 123.4(6) . . ?
C9 C4 C3 122.5(7) . . ?
C68 C69 C70 126.4(7) . . ?
C63 C69 C68 117.7(7) . . ?
C63 C69 C70 115.8(6) . . ?
C13 C14 C19 122.8(7) . . ?
C13 C14 C15 116.5(9) . . ?
C15 C14 C19 120.6(9) . . ?
C64 C63 C62 114.9(6) . . ?
C69 C63 C64 123.5(6) . . ?
C69 C63 C62 121.6(6) . . ?
C13 C18 C22 123.0(7) . . ?
C13 C18 C17 115.1(9) . . ?
C17 C18 C22 121.9(9) . . ?
C38 C37 N3 117.1(7) . . ?
C42 C37 N3 119.2(7) . . ?
C42 C37 C38 123.7(7) . . ?
C4 C9 C8 115.5(7) . . ?
C4 C9 C10 117.0(6) . . ?
C10 C9 C8 127.5(6) . . ?
C8 C7 C6 123.3(7) . . ?
C71 C70 C69 120.2(7) . . ?
C5 C6 C7 116.7(7) . . ?
C49 C54 C58 123.3(7) . . ?
C53 C54 C58 119.0(8) . . ?
C53 C54 C49 117.7(8) . . ?
C10 C11 C12 122.6(7) . . ?
C14 C13 N1 120.4(7) . . ?
C14 C13 C18 123.6(7) . . ?
C18 C13 N1 116.0(7) . . ?
C11 C10 C9 120.4(7) . . ?
C62 C66 C67 119.2(7) . . ?
C49 C50 C55 122.6(7) . . ?
C49 C50 C51 117.3(8) . . ?
C51 C50 C55 120.1(8) . . ?
C28 C29 C30 121.5(9) . . ?
C66 C67 C68 121.5(7) . . ?
C18 C22 C23 111.3(8) . . ?
C24 C22 C18 113.2(8) . . ?
C24 C22 C23 110.4(8) . . ?
C40 C41 C42 119.1(10) . . ?
C14 C19 C21 112.9(8) . . ?
C14 C19 C20 110.7(8) . . ?
C21 C19 C20 109.8(9) . . ?
C28 C27 C26 120.3(8) . . ?
C16 C15 C14 121.3(10) . . ?
C52 C53 C54 120.2(9) . . ?
C42 C46 C48 111.9(8) . . ?
C47 C46 C42 112.0(7) . . ?
C47 C46 C48 109.3(9) . . ?
C16 C17 C18 123.2(10) . . ?
C27 C28 C29 121.3(9) . . ?
C52 C51 C50 120.7(9) . . ?
C40 C39 C38 120.3(10) . . ?
C39 C40 C41 122.6(8) . . ?
C26 C31 C32 111.2(7) . . ?
C33 C31 C26 113.2(10) . . ?
C33 C31 C32 110.1(9) . . ?
C17 C16 C15 120.1(9) . . ?
C51 C52 C53 121.3(8) . . ?
C45 C43 C38 109.6(9) . . ?
C44 C43 C38 111.7(8) . . ?
C44 C43 C45 111.6(9) . . ?

_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_B
_database_code_depnum_ccdc_archive 'CCDC 1504832'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2015-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H42 Br2 Co N2, C H2 Cl2'
_chemical_formula_sum            'C30 H44 Br2 Cl2 Co N2'
_chemical_formula_weight         722.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H42N2CoBr2
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.4172(12)
_cell_length_b                   7.9998(3)
_cell_length_c                   21.5000(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.005(5)
_cell_angle_gamma                90
_cell_volume                     3278.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8360
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15496
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.142
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1428
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673  178.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega   70.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8673  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00    0.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   19.0000 -150.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   37.0000 -120.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0278204000
_diffrn_orient_matrix_UB_12      0.0246978000
_diffrn_orient_matrix_UB_13      -0.0246967000
_diffrn_orient_matrix_UB_21      -0.0204481000
_diffrn_orient_matrix_UB_22      0.0222305000
_diffrn_orient_matrix_UB_23      0.0227459000
_diffrn_orient_matrix_UB_31      0.0139176000
_diffrn_orient_matrix_UB_32      0.0822019000
_diffrn_orient_matrix_UB_33      0.0012977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4834
_reflns_number_total             6695
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.022
_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)+(0.0243P)²+4.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0904
_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
2.a Ternary CH refined with riding coordinates:
 C12(H12), C27(H27), C15(H15), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C21(H21), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C),
 C28(H28A,H28B,H28C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C29(H29A,H29B,H29C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br2 Br 0.25057(2) 1.08826(5) 0.48942(2) 0.04188(12) Uani 1 1 d . . . . .
Br1 Br 0.20369(2) 0.99212(6) 0.30667(2) 0.04566(13) Uani 1 1 d . . . . .
Co1 Co 0.22844(2) 0.87925(6) 0.41039(2) 0.02369(12) Uani 1 1 d . . . . .
N1 N 0.30838(14) 0.7092(3) 0.41777(13) 0.0228(6) Uani 1 1 d . . . . .
C20 C -0.0315(2) 0.8040(5) 0.4246(2) 0.0349(9) Uani 1 1 d . . . . .
H20 H -0.0737 0.8280 0.3975 0.042 Uiso 1 1 calc R . . . .
N2 N 0.15387(14) 0.7025(3) 0.41653(13) 0.0232(6) Uani 1 1 d . . . . .
C2 C 0.29442(18) 0.5659(4) 0.39200(16) 0.0245(8) Uani 1 1 d . . . . .
C19 C 0.02811(19) 0.7717(4) 0.39919(18) 0.0295(9) Uani 1 1 d . . . . .
C4 C 0.16161(18) 0.5578(4) 0.39421(17) 0.0256(8) Uani 1 1 d . . . . .
C7 C 0.42434(18) 0.8059(4) 0.40386(17) 0.0266(8) Uani 1 1 d . . . . .
C12 C 0.39806(19) 0.8410(5) 0.33415(18) 0.0306(9) Uani 1 1 d . . . . .
H12 H 0.3488 0.8060 0.3235 0.037 Uiso 1 1 calc R . . . .
C18 C 0.09046(18) 0.7377(4) 0.44164(18) 0.0255(8) Uani 1 1 d . . . . .
C3 C 0.22082(18) 0.5239(4) 0.35963(18) 0.0291(8) Uani 1 1 d . . . . .
H3A H 0.2196 0.4059 0.3491 0.035 Uiso 1 1 calc R . . . .
H3B H 0.2110 0.5851 0.3200 0.035 Uiso 1 1 calc R . . . .
C22 C 0.0325(2) 0.7681(5) 0.52934(19) 0.0361(10) Uani 1 1 d . . . . .
H22 H 0.0333 0.7660 0.5727 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1139(2) 0.4123(5) 0.3969(2) 0.0384(10) Uani 1 1 d . . . . .
H5A H 0.0778 0.4437 0.4195 0.058 Uiso 1 1 calc GR . . . .
H5B H 0.1404 0.3206 0.4182 0.058 Uiso 1 1 calc GR . . . .
H5C H 0.0929 0.3791 0.3546 0.058 Uiso 1 1 calc GR . . . .
C1 C 0.3469(2) 0.4319(5) 0.38776(19) 0.0358(9) Uani 1 1 d . . . . .
H1A H 0.3486 0.4113 0.3441 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.3336 0.3313 0.4067 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.3923 0.4670 0.4098 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.09463(19) 0.7373(4) 0.50721(18) 0.0299(9) Uani 1 1 d . . . . .
C6 C 0.38109(18) 0.7490(4) 0.44420(17) 0.0239(8) Uani 1 1 d . . . . .
C27 C 0.1616(2) 0.7020(5) 0.55335(18) 0.0349(9) Uani 1 1 d . . . . .
H27 H 0.2004 0.7216 0.5311 0.042 Uiso 1 1 calc R . . . .
C21 C -0.0293(2) 0.8012(5) 0.4886(2) 0.0387(10) Uani 1 1 d . . . . .
H21 H -0.0698 0.8218 0.5045 0.046 Uiso 1 1 calc R . . . .
C15 C 0.3589(2) 0.6705(5) 0.55389(18) 0.0358(9) Uani 1 1 d . . . . .
H15 H 0.3104 0.6926 0.5327 0.043 Uiso 1 1 calc R . . . .
C24 C 0.0214(2) 0.7751(5) 0.32793(19) 0.0421(11) Uani 1 1 d . . . . .
H24 H 0.0679 0.7540 0.3181 0.051 Uiso 1 1 calc R . . . .
C14 C 0.4012(2) 1.0274(5) 0.3208(2) 0.0451(11) Uani 1 1 d . . . . .
H14A H 0.3730 1.0869 0.3455 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.3837 1.0476 0.2766 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.4489 1.0651 0.3318 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.4389(2) 0.7415(6) 0.2930(2) 0.0468(11) Uani 1 1 d . . . . .
H13A H 0.4865 0.7803 0.3000 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.4177 0.7561 0.2492 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.4382 0.6252 0.3039 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.49478(19) 0.8328(5) 0.42980(19) 0.0336(9) Uani 1 1 d . . . . .
H8 H 0.5247 0.8714 0.4039 0.040 Uiso 1 1 calc R . . . .
C11 C 0.40634(19) 0.7253(4) 0.50898(18) 0.0289(8) Uani 1 1 d . . . . .
C9 C 0.5212(2) 0.8036(5) 0.4928(2) 0.0396(10) Uani 1 1 d . . . . .
H9 H 0.5688 0.8182 0.5089 0.048 Uiso 1 1 calc R . . . .
C10 C 0.4771(2) 0.7527(5) 0.53174(19) 0.0360(10) Uani 1 1 d . . . . .
H10 H 0.4951 0.7362 0.5746 0.043 Uiso 1 1 calc R . . . .
C28 C 0.1725(3) 0.8172(7) 0.6104(2) 0.0593(13) Uani 1 1 d . . . . .
H28A H 0.1698 0.9314 0.5963 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.2178 0.7967 0.6361 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.1368 0.7966 0.6348 0.089 Uiso 1 1 calc GR . . . .
C16 C 0.3648(3) 0.4852(6) 0.5672(3) 0.0797(19) Uani 1 1 d . . . . .
H16A H 0.3538 0.4247 0.5280 0.120 Uiso 1 1 calc GR . . . .
H16B H 0.3326 0.4540 0.5939 0.120 Uiso 1 1 calc GR . . . .
H16C H 0.4118 0.4591 0.5880 0.120 Uiso 1 1 calc GR . . . .
C26 C -0.0281(2) 0.6379(6) 0.2966(2) 0.0539(13) Uani 1 1 d . . . . .
H26A H -0.0124 0.5315 0.3146 0.081 Uiso 1 1 calc GR . . . .
H26B H -0.0284 0.6364 0.2519 0.081 Uiso 1 1 calc GR . . . .
H26C H -0.0747 0.6595 0.3036 0.081 Uiso 1 1 calc GR . . . .
C25 C -0.0032(3) 0.9454(6) 0.3014(2) 0.0660(15) Uani 1 1 d . . . . .
H25A H -0.0493 0.9674 0.3094 0.099 Uiso 1 1 calc GR . . . .
H25B H -0.0044 0.9468 0.2565 0.099 Uiso 1 1 calc GR . . . .
H25C H 0.0286 1.0298 0.3214 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.1658(3) 0.5197(6) 0.5745(3) 0.0705(16) Uani 1 1 d . . . . .
H29A H 0.1268 0.4944 0.5945 0.106 Uiso 1 1 calc GR . . . .
H29B H 0.2088 0.5015 0.6041 0.106 Uiso 1 1 calc GR . . . .
H29C H 0.1644 0.4486 0.5383 0.106 Uiso 1 1 calc GR . . . .
C17 C 0.3717(3) 0.7682(6) 0.6152(2) 0.0631(14) Uani 1 1 d . . . . .
H17A H 0.4175 0.7420 0.6390 0.095 Uiso 1 1 calc GR . . . .
H17B H 0.3369 0.7389 0.6396 0.095 Uiso 1 1 calc GR . . . .
H17C H 0.3690 0.8857 0.6061 0.095 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.21553(8) 1.1847(2) 0.72010(8) 0.0934(5) Uani 1 1 d . . . . .
Cl2 Cl 0.36281(9) 1.2335(3) 0.71875(9) 0.1104(7) Uani 1 1 d . . . . .
C30 C 0.2884(3) 1.1356(9) 0.6903(3) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.2968 1.0166 0.6965 0.126 Uiso 1 1 calc R . . . .
H30B H 0.2775 1.1551 0.6449 0.126 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
Br2 Co1 2.3640(6) . ?
Br1 Co1 2.3685(6) . ?
Co1 N1 2.047(3) . ?
Co1 N2 2.046(3) . ?
N1 C2 1.280(4) . ?
N1 C6 1.453(4) . ?
C20 C19 1.396(5) . ?
C20 C21 1.368(6) . ?
N2 C4 1.273(4) . ?
N2 C18 1.463(4) . ?
C2 C3 1.503(5) . ?
C2 C1 1.494(5) . ?
C19 C18 1.397(5) . ?
C19 C24 1.513(5) . ?
C4 C3 1.508(5) . ?
C4 C5 1.496(5) . ?
C7 C12 1.514(5) . ?
C7 C6 1.394(5) . ?
C7 C8 1.392(5) . ?
C12 C14 1.522(5) . ?
C12 C13 1.520(5) . ?
C18 C23 1.397(5) . ?
C22 C23 1.400(5) . ?
C22 C21 1.370(6) . ?
C23 C27 1.504(5) . ?
C6 C11 1.399(5) . ?
C27 C28 1.516(6) . ?
C27 C29 1.525(6) . ?
C15 C11 1.521(5) . ?
C15 C16 1.510(6) . ?
C15 C17 1.513(6) . ?
C24 C26 1.529(6) . ?
C24 C25 1.519(6) . ?
C8 C9 1.374(6) . ?
C11 C10 1.386(5) . ?
C9 C10 1.367(5) . ?
Cl1 C30 1.707(6) . ?
Cl2 C30 1.654(6) . ?

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
Br2 Co1 Br1 112.55(2) . . ?
N1 Co1 Br2 112.52(8) . . ?
N1 Co1 Br1 109.93(8) . . ?
N2 Co1 Br2 118.44(8) . . ?
N2 Co1 Br1 107.78(8) . . ?
N2 Co1 N1 94.10(11) . . ?
C2 N1 Co1 117.8(2) . . ?
C2 N1 C6 118.4(3) . . ?
C6 N1 Co1 123.4(2) . . ?
C21 C20 C19 121.4(4) . . ?
C4 N2 Co1 117.9(2) . . ?
C4 N2 C18 118.8(3) . . ?
C18 N2 Co1 123.1(2) . . ?
N1 C2 C3 120.3(3) . . ?
N1 C2 C1 125.4(3) . . ?
C1 C2 C3 114.3(3) . . ?
C20 C19 C18 117.4(4) . . ?
C20 C19 C24 118.4(4) . . ?
C18 C19 C24 124.2(3) . . ?
N2 C4 C3 120.3(3) . . ?
N2 C4 C5 125.1(3) . . ?
C5 C4 C3 114.5(3) . . ?
C6 C7 C12 123.2(3) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 C6 117.6(3) . . ?
C7 C12 C14 110.5(3) . . ?
C7 C12 C13 111.4(3) . . ?
C13 C12 C14 111.0(3) . . ?
C19 C18 N2 118.8(3) . . ?
C23 C18 N2 118.8(3) . . ?
C23 C18 C19 122.4(3) . . ?
C2 C3 C4 118.6(3) . . ?
C21 C22 C23 121.5(4) . . ?
C18 C23 C22 117.1(4) . . ?
C18 C23 C27 122.9(3) . . ?
C22 C23 C27 120.1(4) . . ?
C7 C6 N1 118.9(3) . . ?
C7 C6 C11 121.7(3) . . ?
C11 C6 N1 119.3(3) . . ?
C23 C27 C28 112.9(3) . . ?
C23 C27 C29 111.5(3) . . ?
C28 C27 C29 110.4(4) . . ?
C20 C21 C22 120.2(4) . . ?
C16 C15 C11 111.7(3) . . ?
C16 C15 C17 110.4(4) . . ?
C17 C15 C11 112.7(4) . . ?
C19 C24 C26 111.0(3) . . ?
C19 C24 C25 110.9(4) . . ?
C25 C24 C26 110.6(4) . . ?
C9 C8 C7 121.5(4) . . ?
C6 C11 C15 122.1(3) . . ?
C10 C11 C6 117.7(4) . . ?
C10 C11 C15 120.1(3) . . ?
C10 C9 C8 119.7(4) . . ?
C9 C10 C11 121.7(4) . . ?
Cl2 C30 Cl1 118.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

